CIDs int64 1 147M | ChEBI descriptions stringlengths 88 1.46k | Mol2Vec Embedding stringlengths 3k 3.61k |
|---|---|---|
56,833,962 | Yadanziolide T is a quassinoid that is picras-3-ene substituted by hydroxy groups at positions 1, 11, 12, 15 and 21 and oxo groups at positions 2 and 16. Isolated from the ethanol extract of the stem of Brucea mollis, it exhibits cytotoxic activity. It has a role as a plant metabolite and an antineoplastic agent. It is... | -0.6658428 6.826996 -2.1285362 -0.7903145 -3.8404288 -10.247535 -4.7714677 -0.48414928 7.1346083 6.870533 2.9451258 -6.967104 -5.25152 13.32106 3.9072032 1.0407418 11.664029 -3.6329336 -18.449114 6.299796 -2.8122954 -16.047121 -7.135881 -1.166049 -7.4423633 3.3545709 1.4880794 11.370867 1.8384993 -7.319702 1.9753454 -2... |
71,768,078 | 5'-d[CTGCCTTCAG]-3' is a single-stranded DNA fragment comprised of one deoxyadenosine, four deoxycytidine, three thymidine and two deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence CTGCCTTCAG. It can exist as a hairpin structure, 5'-d [CTG(CCTT)CAG]-3', consisting of a four-nucleotide ... | 35.014965 87.8308 -16.314997 3.0198324 20.082846 -97.62429 -24.60825 62.966076 58.62045 32.456783 43.738216 -65.63176 -10.887531 96.656296 13.086309 -13.391025 35.756073 1.6278005 -142.1278 68.92097 -48.60474 -56.375698 -77.44096 -28.89926 -58.987896 -1.1381366 -15.76865 65.4556 -8.8698635 -57.887585 5.806793 15.311794... |
46,906,084 | Beta-D-GalNAc-(1->4)-D-Gal is a glycosylgalactose derivative consisting of D-galactose having a beta-D-N-acetylgalactosaminyl residue attached at the 4-position. It is an amino disaccharide and a glycosylgalactose derivative. | -3.0156384 5.680421 3.5641904 -0.651453 0.38321427 -17.42313 2.1000037 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.9712415 4.9054356 4.046767 -2.160803 4.6214666 -8.015485 -20.141573 9.490171 -4.8084927 -13.491926 -9.852349 -4.6197805 -7.0799866 1.8131328 2.7582636 5.1147976 1.3561684 -5.438837 2.2072089 -1... |
6,336,615 | Tellurium-125 atom is the stable isotope of tellurium with relative atomic mass 124.904425, 71.4 atom percent natural abundance and nuclear spin 1/2. | -0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05... |
126,456,449 | Alpha-D-Gal-(1->3)-beta-D-GlcNAc-(1->4)-alpha-D-GlcN6PEtn-(1->4)-[alpha-LD-Hep-(1->2)-alpha-DD-Hep-(1->2)]-alpha-D-GalA-(1->3)-[alpha-LD-Hep-(1->7)]-alpha-LD-Hep6PEtn-(1->3)-[beta-D-Glc-(1->4)]-alpha-LD-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-L-Arap4N-(1->8)]-alpha-Kdo is an oligosaccharide derivative that is a tridecasacch... | -6.406789 61.871002 17.352983 -8.734779 -3.5040488 -110.53087 2.3694751 2.1208336 56.442276 20.30175 1.8429039 -27.096195 -54.469902 35.927856 18.631998 -6.0996704 29.864464 -33.627842 -137.37137 68.36769 -39.735752 -83.01228 -64.18456 -32.051037 -52.158722 22.0456 11.201981 41.915485 4.6186433 -33.314186 17.271515 -17... |
10,439,250 | Jacarelhyperol B is a member of the class of pyranoxanthones isolated from Hypericum japonicum. It has been found to exhibit inhibitory activity against platelet-activating factor (PAF)-induced hypertension. It has a role as a plant metabolite. It is a member of pyranoxanthones and a polyphenol. | -2.949618 3.3720078 -5.597023 -2.091219 -4.0416846 -14.023415 -9.574265 6.329243 3.0326688 6.1691136 13.945718 -13.798528 -1.9285003 24.949444 15.136987 -2.7190757 20.049217 -0.20275402 -28.185057 6.896551 -8.672755 -16.495626 0.07054305 -8.267225 1.1517794 -1.1820785 -0.39779907 22.369501 -4.2364345 -5.711023 -0.15427... |
72,715,792 | Beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpO[CH2]3NH2 is a tetrasaccharide derivative consisting of a D-glucosyl residue beta-linked to a 3-aminopropyloxy group and which carries at O-3 a beta-D-mannosyl-(1->3)-beta-D-mannosyl-(1->3)-alpha-L-rhamnosyl linear trisaccharide unit. It contains a b... | -3.1594286 12.982239 6.4367094 -0.7498755 3.1525764 -31.81362 2.018513 -0.3400109 18.974384 6.333469 -2.0826657 -8.896053 -17.559687 13.514929 7.824309 -3.8534439 8.788182 -12.36635 -41.084858 18.075478 -9.924157 -23.39621 -17.508858 -8.85824 -15.859346 5.241022 1.518581 10.2939 2.3706021 -9.0847025 3.8322434 -2.350628... |
44,558,887 | 1-oleoyl-2-linolenoyl-PAP is a carboxylic ester that is a modified acyl glycerol with oleoyl and linolenoyl entities at C-1 and C-2, respectively, and an aniline moiety at C-3. It derives from an oleic acid, a PAP and an alpha-linolenic acid. | 4.228463 14.103497 3.6074786 -14.382266 0.7911185 -10.660681 -12.049087 7.749444 -16.554592 10.57266 18.480804 -12.256603 6.9119983 -1.792954 1.4105147 -8.648581 4.1452074 12.651904 -20.662851 1.6729045 -6.7896943 -2.7985618 2.1831245 -21.322086 -6.633168 10.733444 1.8969873 20.143417 -10.273502 -12.6880665 0.8167224 -... |
29,393 | Oryzalin is a sulfonamide that is benzenesulfonamide substituted at positions 3 and 5 by nitro groups and at position 4 by a dipropylamino group. It has a role as a herbicide, an agrochemical and an antimitotic. It is a sulfonamide, a C-nitro compound, an aromatic amine and a tertiary amino compound. | 2.0128613 7.2838535 -0.34835488 -2.7730386 3.2044885 -8.130886 -7.329611 4.930861 -3.7226288 5.4188356 11.242301 -9.50749 1.0255251 2.8995361 2.940792 -4.038774 -1.5129473 -0.62287444 -9.59757 4.2328563 -8.65956 -6.732471 0.25739402 -7.501313 -3.1545122 2.381236 -1.0413617 4.472295 -4.6800714 -6.8511076 -3.4058635 -3.1... |
91,825,723 | (Z)-4-hydroxy-3-methoxycinnamoylagmatine is a 4-hydroxy-3-methoxycinnamoylagmatine in which the double bond of the 4-hydroxy-3-methoxycinnamoyl component has Z-geochemistry. It derives from a cis-ferulic acid. | -0.4744538 4.6404076 -2.5136719 -4.805112 2.5841892 -8.171295 -7.9777055 2.3526742 -6.765203 6.115216 10.075552 -10.472384 4.0737514 1.7283342 3.1995308 -3.3739655 2.957053 -0.32135427 -12.482282 5.2269993 -3.6684225 -2.6106498 -0.5001079 -9.373044 -1.4163994 1.5819967 2.195207 9.477048 -5.4146886 -5.532715 -0.10627109... |
2,725 | Chlorphenamine is a tertiary amino compound that is propylamine which is substituted at position 3 by a pyridin-2-yl group and a p-chlorophenyl group and in which the hydrogens attached to the nitrogen are replaced by methyl groups. A histamine H1 antagonist, it is used to relieve the symptoms of hay fever, rhinitis, u... | -3.47613 5.1110473 -3.5474102 -2.7878847 2.634761 -4.807539 -7.273856 2.6597784 -6.580969 3.1147673 4.7422624 -5.8289375 0.7229209 5.180698 3.6628647 -0.5636457 0.07374631 0.04326686 -9.56308 3.8126402 -5.7978745 -1.3572354 -0.12589979 -6.3405256 0.022090815 1.1472412 -2.2335744 6.04965 0.19513124 -6.867436 -0.13269925... |
121,596,246 | 1-(2-aminophenyl)decane-1,3-dione is an aromatic ketone that is 1-(2-aminophenyl)decane carrying two oxo substituents at positions 1 and 3. It is a beta-diketone, an aromatic ketone and a substituted aniline. | 0.8632835 3.778299 -0.35668525 -3.9692461 1.946178 -5.6979895 -4.390652 4.6872926 -4.0150595 2.941063 4.0897446 -6.772086 1.1710887 -0.7213875 0.30795163 -3.2133 1.3816609 2.0803294 -7.788748 1.2128171 -3.7370667 -4.1359224 0.039757654 -8.423999 0.66041315 2.6063156 0.17165524 6.0627737 -3.2086866 -6.0100408 -1.175018 ... |
44,233,475 | Platensimycin A1 methyl ester is a polycyclic cage that is the methyl ester derivative of platensimycin A1. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a secondary alcohol, a member of resorcinols, an aromatic amide, a me... | 2.8771832 5.314796 -1.954554 -5.967545 -3.2041466 -8.706881 -4.954192 2.7002738 3.174826 6.067033 8.094457 -6.1182513 -0.512017 8.22922 5.0954437 -2.5705898 12.897855 -0.22219664 -16.47297 5.4892025 -3.4920468 -15.601233 -4.477115 -2.7472708 -2.678471 0.8370337 2.1681056 11.750469 -2.445188 -8.824048 0.3299533 -4.50171... |
25,228,712 | 1-O-(6-deoxy-6-benzamido-alpha-D-galactopyranosyl)-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 6-deoxy-6-benzamido-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It derives from a phytosphingosine. | 3.3078232 14.482308 4.6931505 -17.638386 6.4285975 -20.942076 -8.0794 14.270268 -10.467825 8.454985 13.313722 -21.222187 -2.0531921 -4.276099 -0.8925846 -10.323224 -2.6849215 7.795344 -30.187252 4.3304687 -17.854593 -14.982474 -3.9939413 -32.816376 -7.880184 18.644123 3.4898596 18.795725 -11.710099 -16.79699 3.0399454 ... |
57,517,139 | Mitoguazone(2+) is a guanidinium ion obtained by protonation of the two imino nitrogens of mitoguazone; major species at pH 7.3. It is a conjugate acid of a mitoguazone. | 0.15652531 2.8913553 -5.8911395 -1.4988993 -0.9253565 -3.11336 -3.873402 0.8797685 -4.8898935 5.7974205 3.8547692 -6.6050367 2.3822384 -4.2054706 1.2344195 -5.0314336 0.22993758 -4.3331556 -9.168009 2.1823685 -1.2254469 -0.6258743 -2.1283457 -1.4440062 -1.7973348 0.62308973 -1.7900685 3.0675626 -1.7083836 -6.596015 -1.... |
23,250,405 | DTDP-beta-L-daunosamine is a dTDP-sugar having beta-L-daunosamine as the sugar component. It has a role as a bacterial metabolite. It derives from a daunosamine. It is a conjugate acid of a dTDP-beta-L-daunosamine(1-). | 5.288751 13.498175 -2.5222633 1.1455466 0.81402457 -15.523038 0.45167512 7.5119715 11.067979 3.9769416 4.7691264 -7.768672 -4.720706 15.155088 2.1062598 -0.35671335 8.090694 -1.2139037 -25.098284 13.23253 -8.335509 -13.647379 -11.998479 -3.3806455 -10.318174 0.7350066 -1.7780838 11.242105 -1.4612967 -8.06006 1.1233029 ... |
121,225,515 | 2'-deoxy-5,6-dihydroxy-5,6-dihydrocytidine 5'-monophosphate is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having 5,6-dihydroxy-5,6-dihydrocytosine as the nucleobase. It is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a pyrimidine 2'-d... | 2.2116132 9.703263 -1.7490349 1.0982008 -0.28745008 -11.3229885 -1.9195144 3.4830647 6.3158545 4.529445 2.700088 -5.7722406 -2.8137918 7.745944 1.1694591 0.17354485 4.8142705 -0.6185828 -15.374009 7.4362836 -3.5873652 -8.482266 -8.573594 -1.9154263 -7.1827884 1.5284537 -0.43098837 5.266824 -0.33537745 -4.5276737 0.1762... |
119,560 | 5'-hydroxyomeprazole is a sulfoxide that is omeprazole in which one of the methyl hydrogens at position 5 on the pyridine ring is substituted by a hydroxy group. It has a role as a drug metabolite. It is a member of benzimidazoles, a member of pyridines, a sulfoxide and an aromatic ether. It derives from an omeprazole. | -3.528837 5.8983197 -1.4193867 -2.7105522 2.2825317 -3.7771544 -6.9146 1.8539519 -1.2969131 1.6449567 7.286446 -9.89919 2.027266 16.809963 5.5890903 -2.7348206 3.2449422 0.19496769 -13.763015 7.1009073 -5.35455 -1.7946312 -0.8603226 -7.4838805 -4.6268525 0.62442183 -1.8632284 8.949274 -3.5288322 -2.5284162 1.2956644 0.... |
5,282,154 | Laricitrin is a monomethoxyflavone that is the 3'-O-methyl derivative of myricetin. It has a role as a metabolite. It is a pentahydroxyflavone, a monomethoxyflavone, a member of 3'-methoxyflavones and a 5'-hydroxy-3'-methoxyflavone. It derives from a myricetin. It is a conjugate acid of a laricitrin(1-). | -3.566567 1.2810057 -1.9551121 -2.529966 0.103371546 -9.005735 -4.6828957 2.1792905 1.5770483 0.8722978 9.471539 -10.275299 0.123411976 14.3910265 9.608462 0.69088835 7.7685857 -0.33010012 -14.457808 6.169691 -3.4386735 -8.151295 1.8147972 -5.840757 2.78669 -1.0553122 -0.73110753 9.767801 -3.2638202 -1.7105361 -0.09878... |
25,960 | Sodium selenate is an inorganic sodium salt having selenate as the counterion. It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, an anticonvulsant and a fertilizer. It contains a selenate. | 0.1396642 0.46274018 0.5771908 0.15990685 -3.048468 -0.86525303 1.1199908 0.9735153 -0.1802934 1.7377629 2.8436584 -0.7831406 0.6094575 -0.19649404 0.23442918 -1.8971121 -0.79444283 -0.22678266 -2.8095908 0.80110323 -2.5884526 -1.4815345 -1.833943 0.3637264 -2.076401 0.27061534 -0.90884864 0.021494277 -0.40471542 -1.86... |
11,714,234 | Pentoxazone is an oxazolidinone that is 1,3-oxazolidine-2,4-dione which is substituted on the nitrogen (position 3) by a 4-chloro-5-(cyclopentyloxy)-2-fluorophenyl group, and at position 5 by an isopropylidene group. A protoporphyrinogen oxidase inhibitor, it is used as a pre- and post-emergence herbicide to control we... | 0.66743696 4.744946 -4.5838737 -1.7362401 -2.4781373 -4.0672855 -7.4771037 1.0269876 0.6750338 1.1451344 6.5609837 -5.918652 -1.8765125 8.946943 1.158394 0.10951546 6.5864005 -0.81036574 -10.036615 5.156365 -4.9992914 -3.1628957 -3.3894835 -3.7571182 -3.2705228 -1.1820031 0.06585812 9.829036 0.82212543 -3.860535 0.5134... |
54,686,904 | Tigecycline is tetracycline in which the hydroxy group at position 5 and the methyl group at position 6 are replaced by hydrogen, and with a dimethylamino substituent and an (N-tert-butylglycyl)amino substituent at positions 7 and 9, respectively. A glycylcycline antibiotic, it has activity against a broad range of Gra... | 0.050968617 6.5359454 -9.03181 -7.6869555 -5.054149 -9.0977955 -4.210181 5.6399612 -2.2585437 8.524214 10.021209 -11.411019 0.5506946 10.973482 6.8102055 -4.5148597 14.862483 -3.0958166 -24.995014 6.8591275 -3.8605578 -15.7899885 -4.8004303 -6.5261955 -1.8253077 -1.2008295 4.141706 14.596577 -2.0499723 -14.426447 3.089... |
4,635,684 | 3,4-didehydro-N(4)-deethylbrinzolamide is a sulfonamide consisting of brinzolamide lacking hydrogens at positions 3 and 4 and also lacking the N(4)-ethyl group. It derives from a brinzolamide. | -0.49616534 3.7841766 -5.0058465 -0.07685738 0.9067981 -3.3651085 -4.6659956 1.7789412 -1.5489423 2.2263412 4.498162 -6.222497 -0.12628779 5.666411 1.1394588 -3.47521 2.1206567 1.0412618 -9.066983 3.8157315 -3.481862 -2.089609 -2.176282 -3.3705053 -1.7762862 0.16207445 -2.6095314 3.5059197 -5.3318653 -3.9317348 -1.8082... |
16,084,218 | Diclofenac beta-D-glucosiduronic acid is a beta-D-glucosiduronic acid (beta-D-glucuronide) that is a metabolite of diclofenac. It has a role as a drug metabolite. It is a beta-D-glucosiduronic acid, a dichlorobenzene, a monocarboxylic acid and a secondary amino compound. It derives from a diclofenac. | -2.283275 9.010644 -1.8192337 -4.31345 1.5508448 -13.846191 -6.1389093 2.481831 1.30497 0.66171914 3.368536 -5.2886214 -3.4352431 5.1603575 4.2395573 -1.9894474 5.118908 -1.7063302 -17.650414 8.584975 -7.693083 -9.2535515 -2.4831865 -8.119923 -2.1645145 0.6484473 0.41865718 7.4129195 -0.0014376044 -5.9850492 -2.1023152... |
638,124 | 3-chloroacrylic acid is a chlorocarboxylic acid that is acrylic acid in which one of the hydrogens at position 3 is substituted by chlorine. It is a chlorocarboxylic acid and a monocarboxylic acid. It derives from an acrylic acid. It is a conjugate acid of a 3-chloroacrylate. | 0.54475325 1.4183787 -0.36517683 -1.0944263 -1.0940181 -2.2365766 -1.6793762 0.14554282 -1.4626725 0.6531169 2.9437833 -1.1533312 1.3509998 -0.35143363 0.41647565 -0.10547312 1.5597261 0.24691245 -3.2510836 1.7278838 -0.75829566 -1.4525571 0.36397925 -2.7509413 -1.5227108 0.31750745 1.0186837 3.251647 -0.77752185 -1.76... |
10,429,220 | 3,3''-dihydroxyterphenyllin is a para-terphenyl that is the 3,3''-dihydroxy derivative of terphenyllin. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite. It is a para-terphenyl, a dimethoxybenzene and a member of catechols. It derives from a terphenyllin. | -4.791008 2.7277963 -1.9628414 -3.584225 1.3945199 -9.480074 -5.9210258 0.58510864 -1.2071544 0.87221205 10.345669 -10.387728 2.0265608 15.742152 10.177007 1.4077393 6.3180113 1.1040261 -14.406542 7.6434507 -2.9551032 -6.3231378 3.2654567 -7.518528 2.4730828 -1.4383266 -1.3960027 11.366763 -3.2495205 -1.5868921 0.72825... |
86,289,369 | 7-O-methylvitexin 2''-O-alpha-L-rhamnoside(1-) is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 7-O-methylvitexin 2''-O-alpha-L-rhamnoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 7-O-methylvitexin 2''-O-alpha-L-rhamnoside. | -5.181622 8.645433 0.88550425 -2.4008288 0.0018743575 -22.609327 -5.662528 1.3906183 7.785858 4.34734 6.227109 -12.707891 -7.932872 19.463816 10.423193 -2.7183979 9.088273 -5.8750343 -30.345947 13.036049 -8.437576 -15.416785 -6.096069 -8.859509 -6.2315626 2.1544557 -1.3041031 12.0522585 -1.026057 -6.6529655 1.5637971 -... |
71,745,056 | Angiotensin (1-9) is a nine amino acid peptide which is formed when angiotensin converting enzyme 2 (ACE2) hydrolyzes the carboxy terminal leucine from angiotensin I. It is a anti-cardiac hypertrophy agent. It has a role as a human metabolite, a rat metabolite, an antihypertensive agent and a cardioprotective agent. It... | -2.9097533 17.791567 -1.7680067 -27.50841 1.8409847 -33.70129 -16.003141 10.773598 -19.17786 5.1618223 18.317545 -28.843605 6.3579745 0.728128 0.38467896 -12.072635 0.005954325 1.0845068 -28.917166 16.973543 -28.000328 -10.332947 -10.94199 -24.265207 -10.197329 5.1648483 9.893852 19.710033 -16.498571 -20.811186 1.59360... |
441,212 | 3'-dehydro-ATP is a ribonucleotide that is the 3'-dehydro derivative of adenosine 5'-triphosphate. It is a ribonucleotide and a secondary alpha-hydroxy ketone. It derives from an ATP. | 3.139435 15.604103 -0.14304802 0.21251428 5.0264864 -17.07493 -1.7769947 11.327123 9.954363 6.461217 7.5626607 -9.978328 -3.6775317 12.676729 4.4318395 -2.3811092 4.3397117 -0.20645858 -21.72983 9.595135 -11.108633 -9.396103 -15.339168 -2.89298 -10.5799465 0.9717663 -3.6323717 8.777646 -1.1834106 -7.7540274 1.4272244 3... |
69,505 | 3,4,5-trimethoxyphenol is a member of the class of phenols that is phenol substituted by methoxy groups at positions 3, 4 and 5. It has a role as a plant metabolite. It is a member of phenols and a member of methoxybenzenes. | -3.7969992 0.10712484 0.28037417 -0.5275805 -0.365057 -4.4664392 -3.6677442 -2.5887082 -0.4812973 0.28094727 6.265663 -5.5993357 0.6850809 9.624557 5.142333 0.5237809 2.5794446 -0.10298541 -7.818583 5.4007645 0.028183281 -2.0945723 2.2598996 -3.191348 -1.3325578 -0.5896857 -1.8000848 5.930389 -0.62957495 -0.42903972 2.... |
14,389,182 | Chondroitin D-glucuronate is a mucopolysaccharide composed of repeating beta-D-glucopyranuronosyl-(1->3)-beta-D-N-acetylgalactosaminyl units. It has a role as a mouse metabolite. It is a conjugate acid of a chondroitin D-glucuronate anion. | -3.003727 5.6471972 2.3282292 -0.8903277 -0.56442225 -18.241533 2.501415 -0.43521035 10.0482855 3.8366535 -0.9742949 -4.352793 -7.8139453 3.5541441 3.459619 -1.895849 4.3798723 -7.5291443 -18.806805 9.428181 -5.167654 -13.252347 -9.138755 -5.1219554 -6.445404 2.0115564 2.805397 4.8380456 0.8935085 -4.8960457 1.4868027 ... |
443,650 | Delphinidin 3-O-beta-D-glucoside is an anthocyanin cation consisting of delphinidin having a beta-D-glucosyl residue attached at the 3-hydroxy position. It has a role as a plant metabolite. It is a beta-D-glucoside and an anthocyanin cation. It derives from a delphinidin. It is a conjugate acid of a delphinidin 3-O-bet... | -3.7262897 5.150054 1.1535931 -3.7773135 1.2504641 -17.552645 -4.6007767 1.3625419 4.668038 1.9053634 8.289292 -11.833643 -2.8759646 16.746773 12.368683 1.1206297 8.979095 -3.3034444 -23.840548 10.04009 -5.651297 -13.821353 -1.0652828 -9.37677 -0.5295211 1.359019 0.3502271 11.170061 -2.1425214 -3.0869977 0.47191674 -1.... |
86,289,600 | 5'-d[CCGTCCATAATCACTCGC]-3' is a single-strand DNA oligonucleotide comprised of four deoxyadenosine, eight deoxycytidine, four thymidine and two deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence C-C-G-T-C-C-A-T-A-A-T-C-A-C-T-C-G-C. | 65.93185 162.26198 -25.49371 3.213389 42.137825 -182.81519 -52.322296 115.73254 102.594925 66.66656 82.354485 -120.56552 -21.489607 169.6309 29.1073 -22.811941 62.071728 3.234219 -255.5765 123.15977 -91.08895 -96.98638 -145.55696 -50.763966 -109.22728 0.116647005 -32.613644 118.8511 -14.65039 -106.13355 13.021052 32.50... |
91,486 | Sphinganine is a 2-aminooctadecane-1,3-diol having (2S,3R)-configuration. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor, a human metabolite and a mouse metabolite. It is a conjugate base of a sphinganine(1+). | 1.4696411 4.349555 1.5515133 -6.560952 1.3105066 -5.275215 -3.1282578 4.6801343 -5.3983464 2.8908775 4.98003 -9.651606 -0.19870862 -1.8285944 -2.3490944 -3.134214 -2.7308946 2.9942944 -9.592114 0.42556706 -5.9212394 -4.1527376 -0.6900664 -10.905804 -1.9863877 7.0194964 0.2796835 6.036497 -4.6091137 -5.359627 1.7812209 ... |
72,551,434 | Myricetin 7-O-glucuronide is a myricetin O-glucuronide that is myricetin with a beta-D-glucosiduronic acid residue attached at the 7-position. It has a role as a metabolite. It is a myricetin O-glucuronide, a pentahydroxyflavone, a member of flavonols and a monosaccharide derivative. | -3.4831839 4.8692236 -0.85740745 -3.3051908 -0.40129146 -17.735178 -2.8899214 3.2960632 7.203655 1.5682921 7.5209093 -11.533329 -4.3550634 14.885687 10.50638 0.29357487 9.596399 -3.5756729 -22.561274 9.821261 -6.798166 -14.031045 -2.6448064 -8.501679 -0.098415 0.33045405 0.5785068 10.808711 -3.0813172 -3.333317 -0.6527... |
7,470 | P-toluic acid is a methylbenzoic acid in which the methyl substituent is located at position 4. It is a conjugate acid of a p-toluate. | -0.8546934 2.697005 -2.159438 -1.7146437 -0.40166157 -3.4534698 -2.483388 2.614412 -1.3475318 1.2661378 1.863281 -3.2894564 0.9493515 3.0587602 1.6919513 -0.87248796 1.388851 0.16055247 -3.7105176 2.158423 -1.8045913 -1.7391711 0.33759224 -3.5983765 0.9933966 -0.6644315 -0.3410307 3.2804625 -1.9087139 -3.038682 -0.3176... |
65,859 | Levodropropizine is a member of the class of N-arylpiperazines that is N-phenylpiperazine in which the amino hydrogen is replaced by a 2,3-dihydroxypropyl group (the S-enantiomer). A peripherally acting antitussive drug that is used as an alternative to opioids. It has a role as an antitussive. It is a N-alkylpiperazin... | 1.2381542 7.312536 -0.9028743 -4.522018 -0.30601546 -4.2349033 -7.9952974 3.0510294 -4.597932 1.8776593 4.5559406 -4.615094 -3.044051 5.637594 -0.20053183 -0.6286247 3.2089164 1.6529418 -5.356163 4.065205 -4.7380323 2.1021838 -5.170025 -6.6374755 -0.15995923 -1.3351012 0.13537246 6.198461 -2.959366 -2.6366096 0.2791962... |
103,814 | 6-isopropenyl-4,4a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol is a carbobicyclic compound that is 2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol which carries a methyl, methyl and prop-1-en-2-yl groups at positions 4, 4a, and 6, respectively. It is an eremophilane sesquiterpenoid, an olefinic compound, a secondary a... | 3.1715274 3.118474 -2.1028218 -2.3151546 -3.2385116 -2.9607306 -3.5654714 -0.5001641 1.0886344 6.9529567 2.436729 -1.4890875 -0.75624657 7.618424 2.1363637 1.3551909 7.3271604 -2.5061452 -4.9775023 4.4977603 -3.2901673 -7.2915444 -7.205871 -1.037169 -4.6709647 0.37952018 0.6605489 8.271778 0.88390535 -3.2250237 0.30059... |
71,365 | Penicillin O is a penicillin where the side-chain N-acyl group is specified as allylmercaptoacetyl. Antibiotic isolated from Penicillium chrysogenum. It has a role as a Penicillium metabolite. | -1.6206226 1.544801 -2.4525099 -2.0997481 -2.6212575 -4.8998675 -0.43089116 1.3382396 -0.9310366 5.582697 2.3242517 -4.0218163 0.42164913 0.40962982 -0.71499246 -2.392347 5.8128786 -1.4408131 -5.092466 4.44325 -2.5361047 -6.7019806 -5.428943 -4.0218725 -1.9083899 1.6647949 2.066995 4.020795 -3.3257499 -6.9980903 -1.133... |
441,680 | Hopane-29-acetate is a hopanoid that is hopane substituted by an acetoxy group at position 29. It has a role as a plant metabolite. It is a hopanoid, an acetate ester and a pentacyclic triterpenoid. | 9.0644865 5.504551 -0.8282528 -4.2664623 -6.753576 -2.3787146 -6.2668247 -2.1056378 1.3589106 10.650443 13.789457 -9.976214 -3.12934 13.277657 2.489338 -0.0839054 15.908276 -3.4212127 -10.423389 4.094577 -5.3425674 -12.555964 -10.1863575 1.3856659 -11.925683 2.9705894 -0.8579514 20.988281 -0.75498694 -9.277441 4.598337... |
4,475,104 | Lombricine is a serine derivative that is serine in which the hydrogen of the hydroxy group has been replaced by a (2-carbamimidamidoethoxy)(hydroxy)phosphoryl group. It has a role as an animal metabolite. It is a member of guanidines, a serine derivative and an O-phosphoamino acid. | 1.5512854 7.094458 -3.3265839 -1.4644752 2.450884 -7.682893 -2.9060888 3.5097558 -2.107367 4.4357014 4.131181 -7.7311935 0.3070945 -1.264046 -1.1781634 -2.6003025 1.4539956 -0.8803464 -11.20449 4.630514 -4.0710697 -3.157559 -3.9231274 -4.3727446 -3.464694 1.3524007 -1.1409876 4.0455475 -4.580574 -5.433852 -0.8154266 0.... |
25,010,746 | 3-decaprenyl-4,5-dihydroxybenzoic acid is a dihydroxybenzoic acid that is 3,4-dihydroxybenzoic acid in which the hydrogen at position 5 is substituted by a decaprenyl group. It has a role as a human metabolite. It is a dihydroxybenzoic acid and a member of catechols. It is a conjugate acid of a 3-decaprenyl-4,5-dihydro... | -0.87105143 5.044527 -6.670623 -21.083 -10.161524 -7.8826604 -9.612336 11.066093 -9.246815 17.311607 16.100414 -14.705899 15.5740795 10.145686 11.796986 -15.092415 12.706088 2.1725557 -30.142895 -12.850526 0.8564332 -14.059012 -7.159631 -24.172415 -5.920137 -2.6802945 7.166048 38.60183 -12.838893 -15.29546 -4.0105944 -... |
21,593,552 | Dihydroagarofuran is a eudesmane sesquiterpenoid that is octahydro-2H-3,9a-methano-1-benzoxepine substituted by methyl groups at positions 2, 2, 5a and 9 (the 3R,5aS,9R,9aS stereoisomer). It has a role as a metabolite. It is an organic heterotricyclic compound, a bridged compound, a eudesmane sesquiterpenoid and a cycl... | 4.4622498 0.6833966 -0.7291744 -1.8340153 -3.6594527 -0.018272966 -2.3694136 -0.6503081 1.7442874 4.4952188 6.2509346 -2.7557893 -2.3772626 5.42903 1.5903602 0.11706881 9.110795 -0.8518671 -5.1113367 1.9122608 -1.2456566 -6.98155 -5.779138 2.3621652 -4.6665225 0.973242 -0.294924 9.103022 0.05302401 -5.3536615 2.2588286... |
2,374 | 2,5-di-tert-butylbenzene-1,4-diol is a member of the class of hydroquinones that is benzene-1,4-diol substituted by tert-butyl groups at position 2 and 5. | 0.3984949 -3.201955 -0.107683 -1.8333111 -3.8737168 -0.8339312 -0.8570899 2.533479 -0.050103042 3.1812344 5.937367 -2.4100544 2.7512105 8.39036 4.280862 -0.6214406 10.149016 0.21909183 -8.622262 0.60813683 -3.2896667 -4.0073504 3.3308342 -6.028323 -2.1679223 -3.5653024 2.4407995 8.299576 -4.2439194 -0.9407948 0.9233418... |
5,281,811 | Tectorigenin is a methoxyisoflavone that is isoflavone substituted by a methoxy group at position 6 and hydroxy groups at positions 5, 7 and 4' respectively. It has a role as an anti-inflammatory agent and a plant metabolite. It is a member of 7-hydroxyisoflavones and a methoxyisoflavone. It derives from an isoflavone. | -2.4479556 3.1399972 -2.276002 -2.9553134 0.7161114 -7.9801235 -6.0804176 2.6590643 -0.72828156 1.271758 7.6501737 -8.430141 0.083311886 11.758578 7.0655217 -0.7141459 5.7774887 0.53262615 -12.201402 5.2673855 -3.5414085 -6.261792 0.09975998 -5.671901 1.9782118 -1.5115964 -1.1134531 8.387213 -2.8413389 -2.6305704 0.029... |
86,287,519 | (E)-clothianidin is a clothiadin that has E configuration at the C=N bond of the nitroguanidine moiety. It has a role as a neonicotinoid insectide. | 0.5846216 4.301874 -2.1752086 -2.7087207 0.9569106 -1.0778301 -3.5487187 2.4166796 -2.2849033 2.0520735 5.224839 -2.7462273 2.7240245 -0.085273415 2.1082022 -1.7317214 -0.97689724 -1.1298062 -6.139515 3.8921306 -4.872877 -3.4401658 -2.3709579 -3.7387621 -4.026887 0.50664747 0.23950472 2.2277958 -1.5800886 -5.674934 -1.... |
101,967,425 | (9Z,12Z)-17-hydroxyoctadeca-9,12-dienoic acid is an (omega-1)-hydroxy-long-chain fatty acid that is the conjugate base of (9Z,12Z)-octadeca-9,12-dienoic acid which has been substituted at position 17 by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid and a hydroxy polyunsaturated fatty a... | 1.4812702 4.6115923 0.44058692 -5.916848 -1.3750752 -4.541704 -2.955753 3.2096128 -5.709903 4.316983 5.943218 -6.859423 2.1759474 0.0035638213 -0.079773284 -3.087111 1.7378416 4.063286 -9.130075 1.1553087 -2.717827 -2.977747 -0.3966912 -9.798457 -3.5370026 5.2398186 1.4956475 9.267733 -4.6411834 -5.2302647 0.21722937 -... |
446,193 | 5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid is a triamino-1,3,5-triazine having a polysubstituted naphthalene group attached to one of the exocyclic nitrogens. It has a role as an epitope and a dye. It is a triamino-1,3,5-triazine, an aminonaphthalenesu... | -5.7311015 8.981203 -10.358821 -3.0076437 4.3921094 -17.925707 -14.040749 4.9917016 -2.6459215 8.89574 15.219851 -18.068623 -2.5340912 14.524373 13.082182 -5.499932 3.9671717 -2.5860457 -26.783985 8.857848 -12.982422 -6.4914856 1.2092797 -7.818194 -0.46664804 -3.2978647 -2.329948 10.063456 -10.063491 -8.078006 -4.97393... |
5,312,861 | (R)-3-hydroxyoctanoic acid is the (R)-enantiomer of 3-hydroxyoctanoic acid; an important building block in the biomedical and pharmaceutical fields. It is a 3-hydroxyoctanoic acid and a (3R)-3-hydroxy fatty acid. It is an enantiomer of a (S)-3-hydroxyoctanoic acid. | 0.5650828 2.4248815 -0.215828 -2.4297235 0.40916798 -2.9992347 -0.70525134 2.0055685 -2.48324 1.3959965 1.614443 -4.6198974 -0.34655342 -0.75678086 -0.62942594 -1.5369407 -0.07306254 0.3400388 -4.4492736 1.3348699 -2.948772 -3.006791 0.49950236 -4.754578 -1.068957 1.2216439 0.8637721 3.0375466 -2.2493954 -3.274955 0.04... |
53,359,351 | Thunberginol F 7-O-beta-D-glucopyranoside is an isobenzofuranone that is thunberginol F attached to a beta-D-glucopyranosyl group at position 4 via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica. It has a role as a plant metabolite. It is a beta-D-glucoside, a member of catechols, a mon... | -3.1847644 8.181355 -0.014876157 -2.6219637 1.1000128 -15.196474 -4.676348 1.9194356 3.4699218 2.1245968 6.3194 -9.026084 -1.7450749 13.047416 7.425505 -1.946964 6.1046658 -1.006009 -20.421022 8.497839 -4.489767 -9.8776245 -3.9379976 -7.8969507 -2.6891303 0.062868744 0.02879215 10.05418 -0.5579797 -5.4625063 0.94859624... |
3,180 | Dyclonine is n-Ethylpiperidine in which one of the hydrogens attached to the methyl group is substituted by a 4-butoxybenzoyl group. It has a role as a topical anaesthetic. It is a member of piperidines and an aromatic ketone. | 3.560378 5.7381206 -1.1288217 -4.3282723 0.612516 -1.2634145 -6.511701 5.186519 -6.4315867 3.2845304 5.227128 -6.8187175 -0.9281485 4.0779815 -0.7268501 -2.051597 4.509892 2.715758 -4.623472 2.221173 -4.5681252 0.53677535 -4.630858 -7.8512783 -0.15370476 1.5775167 0.71456903 9.505255 -4.427491 -4.1039963 0.65727687 -1.... |
20,325,160 | Furan-2,5-dicarboxylate is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of furan-2,5-dicarboxylic acid; major species at pH 7.3. It is a dicarboxylic acid dianion and a furancarboxylate. It is a conjugate base of a furan-2,5-dicarboxylic acid. | 0.70039684 2.1017115 0.52714527 -2.6217854 -1.6480653 -3.8550096 -1.988961 2.8607605 -0.30436903 1.3900954 2.9154644 -1.6197474 -0.3768823 -0.015548515 0.24135406 -3.32348 0.3224823 -0.64568275 -3.0413136 2.0753841 -3.272 -4.020964 -2.2522097 -3.6021779 -0.005911261 -0.534381 0.80713296 1.8113227 -1.6697705 -3.9204242 ... |
72,551,467 | (2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA. | 13.322664 27.865032 8.989706 -16.389566 5.644909 -29.537617 -12.213092 18.21586 -8.353863 22.226978 33.83373 -21.76909 4.875564 7.673187 7.629397 -15.40585 9.293206 9.559181 -44.21335 13.120137 -22.191431 -18.41417 -16.162918 -30.555637 -23.34865 17.096195 6.4659295 32.217953 -15.278013 -21.517567 -0.11621375 -9.710236... |
54,708,610 | (5s,8s)-3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one is an azaspiro compound that is spirotetramat in which the carbonate ester group has been hydrolysed to the corresponding hydroxy group. It is the active insecticide of the proinsecticicde spirotetramat. It has a role as an agrochemical, a... | 2.457687 4.6267 -4.305712 -2.979905 -3.8631706 -2.1207685 -4.8418045 0.8200164 0.79969114 2.7384553 4.8952947 -6.545378 2.0069227 11.496492 3.2989552 -1.0133582 6.666692 -0.3011294 -8.684306 4.638849 -2.5868812 -3.5139203 -2.0021887 -2.1750934 -3.0139868 -0.48832408 -1.1154451 9.596417 -2.6421864 -5.255335 0.8775065 1.... |
25,245,826 | Ditrans,polycis-polyprenyl diphosphate(3-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of any ditrans,polycis-polyprenyl diphosphate; major species at pH 7.3. | 4.23107 6.798406 -0.26512536 -8.034241 -2.9406998 -6.2279716 -2.1680415 7.712729 -1.1611335 8.937683 10.46938 -5.224555 4.482633 4.225878 3.7880929 -8.708837 3.497985 0.94671524 -13.587417 -3.8359559 -2.997955 -7.9339933 -7.082892 -8.6783495 -7.266335 -0.7807735 1.879479 15.856151 -6.238602 -7.121032 -3.1857114 -0.9016... |
19,756,065 | 24-methylhexacosan-1-ol is a very long-chain primary fatty alcohol that is hexacosan-1-ol substituted by a methyl group at psotion 24. It derives from a hexacosan-1-ol. | 2.738003 2.6396925 2.2550924 -9.686115 2.638538 -4.5676236 -2.5465333 6.9466314 -7.1044884 4.0563345 5.372468 -11.957 0.79133666 -3.0757072 -2.6237574 -5.1500072 -3.9275892 5.90317 -9.460839 -1.3977877 -7.4579706 -3.8008788 -0.3740459 -16.665543 -3.0914707 9.995142 0.32425892 10.906472 -7.2472415 -5.3057604 2.1377234 -... |
11,966,312 | (3S)-3-isopropenyl-6-oxoheptanoyl-CoA is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of (3S)-3-isopropenyl-6-oxoheptanoic acid. It has a role as a mouse metabolite. It is an oxo-fatty acyl-CoA, a branched-chain fatty acyl-CoA and a mono... | 4.711929 20.60066 3.2842057 -8.108637 4.30985 -25.98149 -2.0734282 15.478989 5.0601735 15.593385 13.974665 -14.994908 -0.7390153 9.41727 5.8079185 -8.79766 9.593895 -2.9649796 -34.32461 14.657135 -20.30877 -20.387978 -21.280506 -17.556253 -17.491865 5.6073117 6.1895547 21.174435 -6.9107885 -14.697635 -0.8522443 -0.8279... |
53,262,357 | (2R)-2-[(1R)-1-hydroxy-16-{(1S,2R)-2-[(20S)-20-methyl-19-oxooctatriacontyl]cyclopropyl}hexadecyl]hexacosanoic acid is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and keto functions attached at pos... | 9.629089 10.859191 4.7420964 -26.154228 8.8404 -15.8418865 -8.104529 23.557459 -21.112082 12.111923 16.598598 -37.39798 1.919256 -13.182043 -9.378772 -13.191876 -10.222821 20.998926 -30.622488 -4.574564 -22.677553 -14.623231 -2.0112433 -51.64662 -8.903229 35.864464 2.0373118 31.909895 -21.646107 -18.10595 5.546143 -18.... |
44,112 | 1-(tert-butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-yl benzoate is a methylindole that is 2-methyl-1H-indol-4-ol in which the hydrogen of the hydroxy group is replaced by a 2-(benzoyloxy)-3-(tert-butylamino)propyl group. It is a methylindole, a secondary amino compound, an aromatic ether and a benzoate ester. | -1.096601 5.921743 -1.134334 -4.9594526 -1.005464 -6.694807 -6.9873996 4.194709 -4.5090604 2.5057003 8.131405 -4.2866983 2.2984924 7.9636393 4.9550424 -3.5742292 6.658544 2.1008205 -12.613677 4.8024426 -6.077812 -1.921668 1.9870272 -8.584119 -2.696996 -2.4312143 0.54673517 11.438395 -4.3652134 -5.7271194 -0.63350815 -1... |
4,076 | Mescaline is a phenethylamine alkaloid that is phenethylamine substituted at positions 3, 4 and 5 by methoxy groups. It has a role as a hallucinogen. It is a phenethylamine alkaloid, a member of methoxybenzenes and a primary amino compound. | -3.5359547 0.72605586 0.27491307 -0.52950984 0.95785654 -4.2133765 -4.9682555 -1.347705 -0.712453 1.0026698 5.444491 -6.3527236 -0.075693235 9.357636 3.4224944 0.3956315 2.3381968 0.17298916 -7.9821715 4.9215918 -0.9301536 -1.7701164 0.7809795 -4.2562003 -1.5665804 0.41357577 -2.0511687 6.5248165 -1.2331412 -0.9381455 ... |
5,281,944 | 8-geranylchrysin is a dihydroxyflavone that is chrysin substituted by a geranyl group at position 8. It is a 7-hydroxyflavonol and a dihydroxyflavone. It derives from a chrysin. | -2.8366036 3.2616403 -3.0792725 -5.9386435 -2.4890075 -7.652776 -7.6127353 4.673984 -2.9448185 4.427312 8.845022 -8.544071 3.1846209 12.322429 8.349669 -4.226402 6.7126393 -0.19603959 -15.37958 0.66294634 -3.342875 -5.6675506 -1.0676113 -8.905442 0.8077394 -2.6409297 -0.061080545 13.20323 -4.6988616 -4.582859 -2.699170... |
91,825,698 | Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc-(1->2)-alpha-D-Manp is a branched amino pentasaccharide comprising a linear tetrasaccharide chain of alpha-N-acetylneuramine, beta-D-galactose, N-acetyl-beta-D-glucosamine and alpha-D-mannose residues linked sequentially (2->3), (1->4) and (1->2), ... | -6.482093 16.459072 7.6102896 -3.7778554 -3.342545 -41.56697 3.9995236 -1.9433696 22.358929 9.430673 1.6867766 -10.380316 -19.36464 12.004053 9.203841 -2.7387402 12.532228 -17.326231 -49.087833 24.528334 -13.264142 -35.10054 -23.897257 -11.2116585 -16.571274 5.888927 7.627776 14.69673 2.970797 -14.683208 6.594099 -7.97... |
25,201,972 | 2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-olate luteolin-7-olate(1-) is a flavonoid oxoanion that is the conjugate base of luteolin, arising from selective deprotonation of the 7-hydroxy group. It is a conjugate base of a luteolin. | -2.7086794 2.4408727 -1.5147028 -3.1345248 0.28260982 -8.455202 -6.1760044 3.87959 -0.45350462 1.5629262 7.977579 -9.360633 0.39828178 11.55597 7.512352 -1.1911845 4.992513 -0.0028418452 -11.535935 4.390414 -4.642344 -6.173734 0.94805473 -5.843163 2.7003894 -0.29843035 -1.660171 6.6179914 -3.7817101 -2.8576913 -1.64493... |
3,853,591 | 3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate is a citrate(1-) that is the conjugate acid of 2-(carboxymethyl)-2-hydroxysuccinate. It is a conjugate acid of a 2-(carboxymethyl)-2-hydroxysuccinate. It is a tautomer of a 3,4-dicarboxy-3-hydroxybutanoate. | 0.2715912 0.43425104 1.0330768 -1.2976336 -3.783001 -5.349638 1.8495096 2.578243 -0.117726564 4.2538767 0.0064382628 -1.7121488 0.39949355 -2.2560115 -0.6483931 -1.6171348 3.8941183 -1.1457561 -3.838583 2.4296591 -3.799813 -3.7421885 -0.44484317 -5.636582 -2.2012043 1.0049504 2.1276708 4.233357 -2.7972035 -3.5247831 -3... |
5,284,209 | 5beta-cholestane-3alpha,7alpha,12alpha,24-tetrol is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and a 24-hydroxy steroid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane. | 6.2833815 6.5364246 -1.2067069 -4.6371326 -5.7395973 -9.763025 -4.4720116 0.59421515 2.1288083 8.565181 5.7788615 -10.595776 -3.2342293 11.379381 1.3136183 2.1843495 9.273775 -5.0052695 -13.878937 6.909978 -10.06519 -11.416692 -8.554141 -4.050278 -11.549876 4.4219503 3.4422874 16.849075 -0.81905645 -8.26741 2.1193185 1... |
6,928,500 | N-acetyl-D-phenylalaninate is an N-acyl-D-alpha-amino acid anion that is the conjugate base of N-acetyl-D-phenylalanine, arising from the deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetyl-D-phenylalanine. It is an enantiomer of a N-acetyl-L-phenylalaninate. | -1.2126613 3.058917 0.6297403 -4.3514147 -0.85788935 -6.1977262 -2.5407896 1.8649523 -3.0637703 1.8413069 3.8061 -2.678745 0.46185973 0.5241992 0.7314177 -2.9054382 -0.43488738 -0.49016708 -3.928502 2.1796842 -4.635763 -2.7289176 -2.2814825 -4.134836 -0.45285383 -0.1734782 1.6863804 2.9971516 -1.142942 -4.417663 -1.437... |
91,643 | 9-hydroxyellipticine is a organic heterotetracyclic compound that is ellipticine in which the hydrogen at position 9 has been replaced by a hydroxy group. It has a role as an antineoplastic agent. It is an organonitrogen heterocyclic compound and an organic heterotetracyclic compound. | -1.905824 3.68518 -3.9935703 -1.6312698 1.0979315 -4.757308 -5.5789804 4.275819 -0.5166859 0.058931246 3.9984598 -6.5949125 2.2038057 13.382334 5.629942 -2.2405524 5.451825 0.47254574 -10.131011 3.7843714 -4.5250244 -2.5372286 1.3583517 -5.452215 0.68623626 -0.76096994 -0.6651356 7.9308934 -4.078622 -2.6796227 -1.92914... |
5,282,033 | Neomethymycin is a twelve-membered macrolide antibiotic that is biosynthesised by Streptomyces venezuelae. It has a role as a bacterial metabolite. It is an enone, a macrolide antibiotic and a monosaccharide derivative. It is a conjugate base of a neomethymycin(1+). | -3.0336788 5.903455 -6.203726 0.88322043 -3.5402596 -10.860546 -3.8679588 -0.3596311 3.6537204 8.367412 1.6483915 -3.5247204 -6.4561725 14.100129 6.1829286 0.42803752 7.4848847 -4.0753555 -22.744915 8.936989 -8.287391 -16.52087 -8.770135 -0.7774169 -7.002973 3.235146 -1.5836862 10.586262 2.9774177 -11.045886 5.02671 -2... |
163,659 | Mithramycin is a carbohydrate-containing antibiotic, an anthracycline antibiotic, an aureolic acid and a secondary alpha-hydroxy ketone. It has a role as an antineoplastic agent, an EC 2.7.7.6 (RNA polymerase) inhibitor and a metabolite. | 2.249766 15.59958 -2.3128376 -6.568782 -11.342438 -30.843294 -2.8214111 0.2696932 15.458777 10.735384 11.912955 -15.814169 -13.844141 31.887966 12.125758 2.3637838 20.471064 -10.757674 -55.624565 24.232712 -16.318184 -34.375927 -17.082644 -6.718948 -19.390532 4.099347 -1.319972 29.128283 2.2239575 -14.446839 8.575442 -... |
443,223 | D-glycero-D-manno-heptose 1,7-bisphosphate is d-glycero-D-manno-heptose in which the hydrogens of the hydroxy groups at positions 1 and 7 are substituted by dihydrogen phosphate groups. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a D-glycero-D-manno-heptose 1,7-bisphosphate(4-). | 0.7477286 11.61627 1.0888784 0.25669372 0.37221932 -14.42316 1.7146047 3.2271743 6.344855 3.1663742 2.5190828 -4.188957 -5.508587 6.541804 1.8177572 -0.4172298 3.4939454 -2.0734725 -17.095478 9.764422 -6.818496 -10.357402 -9.6329565 -3.0674691 -8.435623 2.4995327 0.5687532 4.9076214 -0.17906767 -3.5398111 0.5394905 0.1... |
136,084,725 | Ethyl-ITP is an organic triphosphate formed by condensation between the gamma-phospho group of inosine 5'-triphosphate and ethanol. It derives from an ethanol and an ITP. | 3.412088 15.555896 1.1741767 0.84308624 5.3117332 -18.09315 -0.42377573 9.751034 10.157576 4.399542 7.547585 -10.074382 -2.8761327 12.904857 4.2303057 -2.7024665 4.7161384 -0.15644383 -22.940609 11.552102 -10.964484 -9.833861 -13.608061 -4.534639 -11.26935 0.865676 -3.1228113 9.097311 -2.5797486 -7.8984413 0.5795438 2.... |
70,697,723 | Betulin di(3-carboxybutanoate) is a pentacyclic triterpenoid that is betulin acylated at positions O-3 and O-28 by 3-carboxybutanoyl groups. It is isolated from Syzygium claviflorum. It has a role as a metabolite. It derives from a betulin. | 8.471452 8.4386215 -1.1697141 -8.061811 -9.700739 -9.528098 -5.502591 0.32290524 1.8425295 12.7148905 12.134602 -13.013932 -1.9462388 11.140678 1.8842247 -0.80014694 19.082047 -3.8873358 -14.937207 8.180483 -8.853519 -17.360188 -12.1622925 -4.2639327 -14.76904 1.1585197 1.5738631 25.109749 -2.4845119 -11.175603 3.60253... |
1,628,057 | DMP-PYT is a member of the class of barbiturates that is barbituric acid in which one of the nitrogens (position 1) is substituted by a 3,5-dimethylphenyl group while the carbon at position 5 is substituted by a (2E)-(3-[p-(dimethylamino)phenyl]allylidene group. It has significant osteogenic activity. It has a role as ... | -1.338725 8.5142765 -7.732914 -2.5374637 -2.4769788 -5.1695824 -8.331854 5.123773 -4.774866 4.9390807 9.588613 -11.623462 4.5986753 14.659488 5.600551 -4.0080743 6.0131187 2.1737878 -14.073233 4.672103 -4.6942925 -3.411789 0.98731476 -6.9901476 -0.41637376 -2.1261933 0.5581 9.492411 -3.863456 -10.745052 -0.2656336 -0.4... |
91,828,239 | Alpha-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-D-GalpNAc is an amino tetrasaccharide consisting of alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-beta-D-galactosamine residues connected in sequence by (1->3) linkages. It is an amino tetrasaccharide, a glucosamine oligosaccha... | -5.5824604 11.302859 6.876 -1.4684162 0.9938554 -33.524597 4.14857 -0.7764474 20.022263 8.051879 -0.29984233 -8.55834 -15.70232 9.421261 8.474851 -5.1053867 8.930358 -15.493694 -39.28566 18.95876 -9.641369 -25.689028 -19.353603 -8.825173 -14.230656 3.3553839 5.299989 10.438486 2.443062 -10.458373 4.3680916 -3.6979032 5... |
122,198,269 | Azanigerone A is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-7-methyl-6,8-dioxo-7,8-dihydro-6H-2-benzopyran-3-carboxylic acid. It has a role as an Aspergillus metabolite. It is an azaphilone, a 2-benzopyra... | -1.4587741 5.021934 -4.2779937 -4.525903 -5.199813 -8.936124 -6.864755 1.4556568 0.1346392 3.6167223 3.9538403 -9.583907 1.4922994 7.7411547 2.146915 -3.7287803 2.525845 -1.3765057 -12.433266 4.1123075 -4.8162475 -10.659634 -3.4915671 -4.3596225 -4.5433745 -2.190502 -0.16970053 10.423616 -3.371057 -7.8630924 0.04499502... |
11,193,972 | 4'-methyl-2,2'-bipyridine-4-carboxaldehyde is a member of the class of bipyridines that is 2,2'-bipyridine in which the hydrogens situated para to the ring nitrogens have been replaced by methyl and formyl groups. It is a member of bipyridines and an arenecarbaldehyde. | -0.9966606 5.4484653 -2.5930402 -2.625316 0.32880065 -3.4270806 -6.437065 3.6069229 -2.1536484 3.3890598 5.749987 -6.601164 1.9788835 8.707763 3.6883218 -1.9448776 2.253658 0.5610287 -6.96871 2.6763854 -4.279142 -1.3947654 -0.72196424 -4.103238 -2.0782943 -0.37764683 -1.2349172 5.839062 -2.3602881 -3.5080886 0.42106473... |
7,439 | Carvone is a p-menthane monoterpenoid that consists of cyclohex-2-enone having methyl and isopropenyl substituents at positions 2 and 5, respectively. It has a role as an allergen. It is a member of carvones and a botanical anti-fungal agent. | 2.5560024 2.7333856 -2.9897168 -1.7523813 -2.9674907 -1.0469272 -3.768731 0.8575467 0.6216327 4.699969 0.77163327 -0.88233274 1.0718458 6.4962106 0.74886775 -0.34548548 4.611434 -1.5926371 -2.5170887 2.1635497 -1.5658288 -4.3575163 -5.169239 -1.7390835 -2.2956312 -0.73573023 1.2718797 5.860038 -0.25887054 -2.0970364 -0... |
11,598,012 | Ganoderone C is a tetracyclic triterpenoid that is 5alpha-lanosta-8-ene with an epoxy group across positions 24 and 25, a hydroxy group at position 26 and oxo groups at positions 3 and 7. Isolated from the fruiting bodies of Ganoderma pfeifferi, it exhibits antiviral activity against influenza A virus. It has a role as... | 5.274567 5.8951406 -3.0739796 -3.4324932 -7.623113 -2.778101 -4.2386265 -0.34121555 3.2373898 9.202978 9.884594 -11.056249 -3.5837908 15.106522 2.0386915 -3.154211 14.028855 -2.51039 -12.465981 3.1555402 -5.416684 -14.972624 -9.759562 0.6265379 -8.9457 4.4907894 -0.404425 19.430275 -2.139522 -9.613908 1.8750271 0.39917... |
57,339,187 | 6,8-dimethyl-6,7-didehydroergolin-6-ium is a cationic ergot alkaloid that is the 6,8-dimethyl-6,7-didehydro derivative of ergoline. It is an ergot alkaloid and an organic cation. It derives from a hydride of an ergoline. | -0.06025514 4.716126 -3.0847056 0.6591999 0.02520378 -3.4849136 -3.8978143 0.87391764 -1.159709 2.1280491 2.1595364 -1.7110728 1.1733881 8.464637 4.666548 -0.45724112 3.8313847 0.8411141 -6.630704 5.683239 -4.1287565 -2.6293142 -2.9982278 -2.8505096 -2.392878 1.2134091 -1.5590793 6.697962 -0.6953858 -4.026781 -1.141077... |
53,355,800 | (-)-(6Z,12E,2S,3S,4R,5R,9S,11S,15R)-5-cinnamoyloxylathyra-6,12-diene-3,15-diol-14-one is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a cinnamate ester, a lathyrane diterpenoid and a tertiary alpha-hydroxy ketone. | 1.8260825 8.236912 -3.5617435 -4.784361 -5.239688 -9.835797 -9.239155 1.1767838 2.242318 9.13635 8.883592 -6.6141 -0.10718697 15.028694 6.3331594 -1.1157284 11.571799 -3.082998 -16.32122 7.801512 -3.5262518 -13.984331 -6.7463903 -2.867447 -6.171531 0.028543323 2.2179613 14.275266 -0.7083019 -10.061048 0.42457807 -2.929... |
114,977 | Sapintoxin D is a phorbol ester consisting of phorbol that is acylated at positions 12 and 13 by 2-(methylamino)benzoyl and acetyl groups respectively. It has a role as a metabolite and a fluorescent probe. It is a phorbol ester and a tertiary alpha-hydroxy ketone. | 1.405999 9.197972 -2.4673195 -6.8719134 -6.1074514 -8.959951 -8.855465 1.3008757 3.8488488 7.5098042 8.440869 -4.6237926 0.0348168 12.904878 5.015358 -3.3785074 12.908552 -1.9105506 -18.589102 6.7571335 -1.228444 -17.09571 -7.621499 -1.81028 -5.170314 -2.7371683 0.47931904 12.813116 -1.60352 -11.929326 1.551861 -5.3041... |
23,266,161 | 17alpha-hydroxywithanolide D is a withanolide that is the 17alpha-hydroxy derivative of withanolide D. Isolated from Tubocapsicum anomalum and Withania somnifera, it exhibits cytotoxic activity. It has a role as an antineoplastic agent. It is a delta-lactone, a 20-hydroxy steroid, a 4-hydroxy steroid, an enone, an ergo... | 5.2863936 6.893529 -4.1615434 -2.0325863 -9.91098 -5.969557 -7.5366173 0.01915884 4.962367 11.569878 7.736625 -5.6089387 -0.38172653 16.444906 4.1700463 -2.73585 15.899259 -2.370608 -17.331133 5.9204736 -5.061558 -15.135219 -9.232201 -0.2658618 -10.303019 1.1934636 1.2680622 18.237507 -0.97675097 -8.728306 1.2254984 0.... |
16,524 | Pyronin B is an organic chloride salt having 6-(diethylamino)-N,N-diethyl-3H-xanthen-3-iminium as the cation. Depending on the mode of manufacture, pyronin B also exists in the form of an FeCl3 complex. It has a role as a histological dye. It is an organic chloride salt and an iminium salt. It contains a pyronin B(1+). | 1.0090544 4.8754697 -1.0643128 -3.206848 3.1922364 -4.3862276 -8.728462 3.9889178 -8.137731 6.0973125 10.519608 -10.342005 1.1289396 8.717233 6.665188 -5.9472303 2.5777059 0.10184468 -10.230038 4.4097447 -6.6514087 -3.784716 1.3224144 -5.914435 1.2871487 1.7427847 -4.630719 5.196438 -3.1283474 -9.09576 0.13625015 -2.14... |
71,552 | Heptadecanal is a long-chain fatty aldehyde that is heptadecane carrying an oxo substituent at position 1. It is found in citrus. It has a role as a plant metabolite and a coral metabolite. It is a long-chain fatty aldehyde, a 2,3-saturated fatty aldehyde and a saturated fatty aldehyde. | 1.6999419 2.4456244 0.84880334 -4.647771 1.6168165 -2.705822 -1.8973907 5.0453544 -5.3239613 3.6460476 4.7961283 -6.5593424 1.5285776 -1.9297113 -1.4331496 -3.3680058 -0.7410265 5.0286236 -7.097313 -1.3916461 -3.8127482 -2.3676286 0.35296935 -9.985161 -1.9168999 6.2262774 0.22626108 7.0548043 -4.4215083 -3.870199 0.775... |
9,964,843 | 5-bromo-4-chloro-3-hydroxyindole is a member of the class of hydroxyindoles that is indoxyl carrying additional chloro and bromo substituents at positions 4 and 5 respectively. It has a role as a chromogenic compound. It is a bromoindole, a member of hydroxyindoles, a chloroindole and a heteroaryl hydroxy compound. It ... | -3.054617 1.2925917 -2.3924775 -0.2705548 1.7906177 -4.208377 -3.1127102 1.3428528 -0.4521639 -1.3159865 1.5646477 -2.825041 0.86247826 5.6490417 3.555881 1.4973242 3.3365047 1.195652 -7.92928 3.2276773 -3.584081 -1.8027036 1.2160792 -3.4422777 0.5853051 -1.2232187 -1.9028695 5.171617 -0.49038392 -0.56226254 -1.7750629... |
24,867,730 | Mitorubrin is an azaphilone that is 7,8-dihydro-6H-2-benzopyran substituted by a methyl group at position 7, oxo groups at positions 6 and 8, a propenyl group at position 3 and a (2,4-dihydroxy-6-methylbenzoyl)oxy group at position 7. It is an azaphilone and a beta-diketone. | -0.3338034 6.469892 -5.181214 -4.799828 -4.3213506 -9.238773 -9.74903 1.3538421 -0.08946006 4.074808 9.719416 -10.124481 4.140087 13.764298 5.8810344 -3.1267114 6.9626985 0.34509835 -16.361729 4.7695155 -1.8786727 -11.761827 -1.8185785 -4.27233 -2.7437057 -2.574571 0.56148744 12.029245 -3.294319 -7.3290586 -1.2986599 -... |
5,280,520 | 2'-hydroxydaidzein is a hydroxyisoflavone that is daidzein bearing an additional hydroxy substituent at position 2'. It has a role as an anti-inflammatory agent. It derives from a daidzein. It is a conjugate acid of a 2'-hydroxydaidzein(1-). | -1.5825685 3.0543623 -1.9211867 -3.2663517 1.0595495 -8.00026 -5.55932 3.867471 -1.9523463 1.4469857 6.3102193 -7.4477825 0.9387358 9.230925 6.3062615 -1.3837771 4.860149 1.4450049 -10.374733 3.794784 -4.0950284 -6.2046885 -0.02033411 -6.1659293 2.7459576 -0.6976573 -1.014121 6.6734157 -2.9356332 -2.990323 -1.130065 -0... |
4,342,083 | 3,4-dicarboxy-3-hydroxybutanoate is a citrate(1-) that is the conjugate acid of 2-(carboxymethyl)-2-hydroxysuccinate. It is a conjugate acid of a 3-carboxy-3-hydroxypentanedioate and a 2-(carboxymethyl)-2-hydroxysuccinate. It is a tautomer of a 3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate. | 0.3558755 0.26525533 1.1131269 -0.97878665 -3.8851187 -5.3322134 1.6415997 2.3277998 -0.1695766 4.2768054 -0.3122582 -1.4287143 0.35882905 -2.4637709 -0.97126734 -1.4028696 4.157696 -1.1568171 -3.9018524 2.2355824 -3.9517486 -3.8061805 -0.51810384 -5.925912 -1.9852214 1.2762413 2.2692966 4.1596837 -2.568917 -3.559132 -... |
53,262,392 | Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-D-Glcp is a linear amino tetrasaccharide consisting of alpha-fucosyl, beta-galactosyl, beta-glucosaminyl, beta-galactosyl and glucose units connected via sequential (1->2)-, (1->3)-, (1->4)- and (1->4)-linkages. It is an amino pentasacchari... | -5.3344893 14.546727 8.039492 -0.8853613 1.2560074 -39.920868 4.5794177 -1.6012654 24.516842 8.400622 -1.739331 -10.167885 -20.384407 15.413698 10.852689 -5.207538 11.260929 -17.280893 -48.714195 22.699526 -11.707264 -29.758696 -21.91559 -9.351327 -18.498585 4.9328837 4.0827875 12.102087 3.637408 -11.351168 4.893601 -3... |
5,327 | Sulfamethazine is a sulfonamide consisting of pyrimidine with methyl substituents at the 4- and 6-positions and a 4-aminobenzenesulfonamido group at the 2-position. It has a role as an antiinfective agent, a carcinogenic agent, a ligand, an antibacterial drug, an antimicrobial agent, an EC 2.5.1.15 (dihydropteroate syn... | -0.62401986 5.503892 -4.7271557 -3.5600607 2.7569602 -5.1988773 -7.2615657 4.4317217 -1.7752278 3.733504 6.7605047 -7.40479 1.4414178 8.7811985 3.7776828 -5.024797 0.9251532 -0.5510323 -10.874307 3.966834 -4.9823756 -2.7921567 -0.2882281 -4.3058457 -0.92344403 -0.56266713 -0.23374587 5.644649 -4.1357074 -4.4116635 -0.5... |
70,698,136 | 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-(6'-O-acetyl)-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside is a disaccharide derivative that is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone attached to a (6'-O-acetyl)-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 3 via a glycosidic l... | -2.8462446 9.863404 -0.8679303 -3.2379394 -1.747144 -21.201216 -2.3685396 1.8786086 10.491673 2.4381673 5.388108 -10.592365 -6.074199 17.087704 8.759353 -2.9143426 9.807603 -3.6770453 -29.807129 10.777164 -5.844835 -17.21447 -5.897879 -8.627954 -6.4257116 0.4480994 -0.054078292 13.450479 -0.9962263 -8.681102 1.0789535 ... |
441,099 | DTDP-3,4-didehydro-2,6-dideoxy-alpha-D-glucose is a dTDP-sugar having 3,4-didehydro-2,6-dideoxy-alpha-D-glucose as the sugar component. It has a role as a bacterial metabolite. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-3,4-didehydro-2,6-dideoxy-alpha-D-glucose(2-). | 5.261627 13.3550005 -3.9480608 0.8339429 -1.0409963 -13.59323 1.1368717 8.392051 11.589778 3.555538 5.4845243 -7.388349 -2.9301314 16.351116 0.955414 -2.102484 8.491579 0.2478408 -23.037472 11.84205 -7.71191 -12.8126955 -11.331212 -2.8099637 -8.915266 -0.86312234 -0.9294847 11.96112 -2.0405743 -8.002532 0.43266827 0.36... |
12,309,360 | Tabernaemontanine is a monoterpenoid indole alkaloid with formula C21H26N2O3, isolated from several species of Tabernaemontana. It has a role as a plant metabolite, an antineoplastic agent and an apoptosis inducer. It is a monoterpenoid indole alkaloid, a tertiary amino compound, a methyl ester, an organic heterotetrac... | 1.3659004 6.024445 -2.9987442 -0.46629012 -2.5378096 -7.593714 -7.142294 -0.8690961 -0.9003347 2.6584227 3.3960154 -4.3005605 -0.2563234 10.899742 0.7917169 0.011775225 8.632555 1.6750867 -8.102087 7.646534 -4.533984 -2.300183 -2.703976 -5.710164 -2.8227 -1.629225 -0.32119665 10.04084 -1.8610084 -2.9027758 -0.36027193 ... |
1,366 | 1-amino-1-cyclohexanecarboxylic acid is an alpha-amino acid that is cyclohexanecarboxylic acid substituted by an amino group at position 1. It derives from a cyclohexanecarboxylic acid. | 2.9655316 2.485224 -1.0870317 -0.38649008 -2.7401524 0.081763566 -1.235139 0.29549187 -1.3035324 2.4928427 2.403019 -2.4458666 -0.20868719 1.4267567 -0.4403462 0.5305062 3.8941424 -0.39905345 -1.6656317 2.3630857 -1.2849783 -1.3384831 -4.077657 0.07722216 -2.472766 0.9060548 0.28116763 3.6315584 0.030832797 -2.285507 1... |
71,448,905 | (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (4Z,7Z,10Z,13Z,16Z)-docosapentaenoic acid It has a role as a mouse metabolite. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA a... | 9.057583 26.935356 5.478944 -10.025037 5.2660346 -27.465809 -8.495535 14.752217 -3.7332478 19.796577 26.74383 -17.890802 3.906759 10.844505 8.048151 -10.243637 13.250688 5.2469053 -42.00135 15.934421 -17.921705 -17.006096 -17.366278 -22.515991 -20.520113 11.032467 5.673462 27.30032 -10.933023 -18.142696 0.057952978 -4.... |
86,289,824 | Bhas#30 is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#30 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascar... | 0.9908073 4.455254 0.47463256 -6.427596 0.31702182 -10.187374 -0.868446 4.7248883 -0.40833497 3.3274891 2.4574683 -9.247452 -3.8403296 1.9104303 -0.3921441 -1.3194271 0.5064478 0.23604336 -16.065628 4.6504793 -8.314617 -9.86609 -3.159226 -11.573535 -5.5471363 5.8786073 1.2183781 10.7824335 -3.3901887 -5.8070784 2.26682... |
155 | 5-ureidoimidazole-4-carboxylic acid is an imidazole-4-carboxylic acid compound having a ureido substituent at the 5-position. It is an imidazole-4-carboxylic acid and a member of ureas. | -1.8655031 3.0186594 -2.137945 -2.1845639 0.7098121 -4.413968 -2.3393312 2.900136 -0.49694347 0.64668584 0.96910197 -3.5133686 1.6401693 -0.054315627 0.8645835 -1.7866907 0.8738695 -0.023282304 -6.1040816 3.291208 -2.7280176 -2.5970526 -1.8540815 -3.6993854 -0.8167333 -0.4976679 0.73752487 2.0188055 -2.0979242 -3.33419... |
23,724,748 | N(6)-(dimethylallyl)adenosine 5'-triphosphate is a purine ribonucleoside 5'-diphosphate that is ATP substituted at position N-6 by a dimethylallyl (isopentenyl) group. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-triphosphate. It derives from an ATP. It is a conjugate acid of a N(6)-(dimethylallyl)ade... | 2.7247984 15.870908 0.33554572 -2.318143 4.33602 -18.140558 -1.665953 11.464873 9.336312 8.209324 9.342161 -10.926928 -3.7586846 13.077014 6.601679 -4.2975655 5.0266576 -2.3496222 -24.858862 9.545513 -10.785348 -11.408163 -17.357355 -6.1253595 -12.533006 0.78844666 -0.80733263 11.9029875 -1.3312851 -8.046518 1.417573 3... |
124,079,389 | Alanine-d7 is a deuterated compound that is is an isotopologue of alanine in which all seven hydrogen atoms have been replaced by deuterium. It is a deuterated compound and an alanine. | 0.8322627 -0.1618501 -1.7053226 4.3572598 -6.9780655 -0.41904062 2.384242 -1.9361327 -2.4846356 10.80678 2.3328514 -2.2661526 5.485889 0.5813974 0.92735285 -0.6980746 4.7446632 -2.5643594 -6.5799446 2.804283 -3.6537342 -1.2303708 -1.5692638 -2.6954896 -7.7125297 2.5417817 -1.8088412 5.857475 -0.71754175 -6.3338284 -5.6... |
71,464,662 | Glu-Ile-Phe is a tripeptide composed of L-glutamic acid, L-isoleucine and L-phenylalanine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-isoleucine and a L-phenylalanine. | -1.1340433 5.94939 -0.4675964 -9.109055 -1.4814277 -10.815376 -3.2911012 3.7516265 -7.071111 1.6060236 6.0695553 -9.846488 1.2347443 -0.6100528 -0.98128045 -5.4322224 -0.60303867 -1.0212233 -9.617597 5.710711 -9.365119 -5.331901 -2.2032669 -8.583801 -3.092076 1.7707374 3.4707122 5.2877107 -4.624785 -8.022815 -0.6361999... |
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