Name stringlengths 2 714 | SMILES stringlengths 3 1.08k | Descriptor stringlengths 19 5.38k |
|---|---|---|
Acetylcarnitine | CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C | O-acetylcarnitine is an O-acylcarnitine having acetyl as the acyl substituent. It has a role as a human metabolite. It is functionally related to an acetic acid. It is a conjugate base of an O-acetylcarnitinium. |
Acetylcarnitine | CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C | Acetylcarnitine is a natural product found in Pseudo-nitzschia multistriata, Euglena gracilis, and other organisms with data available. |
Acetylcarnitine | CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C | L-Acetylcarnitine is a metabolite found in or produced by Saccharomyces cerevisiae. |
Acetylcarnitine | CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C | An acetic acid ester of CARNITINE that facilitates movement of ACETYL COA into the matrices of mammalian MITOCHONDRIA during the oxidation of FATTY ACIDS. |
2-Dehydropantoate | CC(C)(CO)C(=O)C(=O)O | 2-dehydropantoic acid is an oxo monocarboxylic acid that is 2-oxobutanoic acid in which both of the hydrogens at position 3 are substituted by methyl groups and one of the hydrogens at position 4 is substituted by a hydroxy group. It is an oxo monocarboxylic acid and a hydroxy monocarboxylic acid. It is functionally re... |
2-Dehydropantoate | CC(C)(CO)C(=O)C(=O)O | 2-Dehydropantoate is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). |
2-Dehydropantoate | CC(C)(CO)C(=O)C(=O)O | 2-Dehydropantoic acid is a metabolite found in or produced by Saccharomyces cerevisiae. |
3-Methyl-2-oxobutanoic acid | CC(C)C(=O)C(=O)O | 3-methyl-2-oxobutanoic acid is a 2-oxo monocarboxylic acid that is the 2-oxo derivative of isovaleric acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 2-oxo monocarboxylic acid and a branched-chain keto acid. It is functionally related to a butyric acid. It is a conjugate aci... |
3-Methyl-2-oxobutanoic acid | CC(C)C(=O)C(=O)O | alpha-Ketoisovaleric acid is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). |
3-Methyl-2-oxobutanoic acid | CC(C)C(=O)C(=O)O | a-Ketoisovaleric acid is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). |
3-Methyl-2-oxobutanoic acid | CC(C)C(=O)C(=O)O | 3-Methyl-2-oxobutanoic acid is a natural product found in Aloe africana, Euglena gracilis, and other organisms with data available. |
3-Methyl-2-oxobutanoic acid | CC(C)C(=O)C(=O)O | Alpha-ketoisovaleric acid is a branched chain organic acid which is a precursor to leucine and valine synthesis. It is also a degradation product from valine. The enzyme dihydroxy-acid dehydratase catalyzes the fourth step in the biosynthesis of isoleucine and valine, through the dehydration of 2, 3-dihydroxy-isovaleic... |
3-Methyl-2-oxobutanoic acid | CC(C)C(=O)C(=O)O | Alpha-Ketoisovaleric acid is a metabolite found in or produced by Saccharomyces cerevisiae. |
Carnitine | C[N+](C)(C)CC(CC(=O)O)O | Carnitinium is a quaternary ammonium ion that is the the conjugate acid of carnitine. It has a role as a human metabolite and a mouse metabolite. It is functionally related to a gamma-amino-beta-hydroxybutyric acid. It is a conjugate acid of a carnitine. |
Carnitine | C[N+](C)(C)CC(CC(=O)O)O | Carnitine is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). |
Carnitine | C[N+](C)(C)CC(CC(=O)O)O | Carnitine is an amino acid derivative. Carnitine facilitates long-chain fatty acid entry into mitochondria, delivering substrate for oxidation and subsequent energy production. Fatty acids are utilized as an energy substrate in all tissues except the brain. |
Carnitine | C[N+](C)(C)CC(CC(=O)O)O | A constituent of STRIATED MUSCLE and LIVER. It is an amino acid derivative and an essential cofactor for fatty acid metabolism. |
Acetoacetic acid | CC(=O)CC(=O)O | Acetoacetic acid is a 3-oxo monocarboxylic acid that is butyric acid bearing a 3-oxo substituent. It has a role as a metabolite. It is a ketone body and a 3-oxo fatty acid. It is functionally related to a butyric acid. It is a conjugate acid of an acetoacetate. It is a tautomer of a 3-hydroxy-3-butenoic acid. |
Acetoacetic acid | CC(=O)CC(=O)O | Acetoacetic acid is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). |
Acetoacetic acid | CC(=O)CC(=O)O | Acetoacetic acid is a natural product found in Phaseolus vulgaris, Apium graveolens, and other organisms with data available. |
3-Phenylpropionic acid | C1=CC=C(C=C1)CCC(=O)O | 3-phenylpropionic acid is a monocarboxylic acid that is propionic acid substituted at position 3 by a phenyl group. It has a role as an antifungal agent, a human metabolite and a plant metabolite. It is a monocarboxylic acid and a member of benzenes. It is functionally related to a propionic acid. It is a conjugate aci... |
3-Phenylpropionic acid | C1=CC=C(C=C1)CCC(=O)O | Hydrocinnamic acid is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). |
3-Phenylpropionic acid | C1=CC=C(C=C1)CCC(=O)O | 3-Phenylpropionic acid is a natural product found in Aloe africana, Hoya coronaria, and other organisms with data available. |
Acetate | CC(=O)[O-] | Acetate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of acetic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an acetic acid. |
Acetate | CC(=O)[O-] | Acetate is salt or ester form of acetic acid. Acetate is the most common building block for biosynthesis, such as fatty acids. |
Acetate | CC(=O)[O-] | Derivatives of ACETIC ACID. Included under this heading are a broad variety of acid forms, salts, esters, and amides that contain the carboxymethane structure. |
Acetate | CC(=O)[O-] | See also: Acetic Acid (conjugate). |
Acetylcholine | CC(=O)OCC[N+](C)(C)C | Acetylcholine is actylcholine is an ester of acetic acid and choline, which acts as a neurotransmitter. It has a role as a vasodilator agent, a muscarinic agonist, a hormone, a human metabolite, a mouse metabolite and a neurotransmitter. It is an acetate ester and an acylcholine. |
Acetylcholine | CC(=O)OCC[N+](C)(C)C | A neurotransmitter. Acetylcholine in vertebrates is the major transmitter at neuromuscular junctions, autonomic ganglia, parasympathetic effector junctions, a subset of sympathetic effector junctions, and at many sites in the central nervous system. It is generally not used as an administered drug because it is broken ... |
Acetylcholine | CC(=O)OCC[N+](C)(C)C | Acetylcholine is a Cholinergic Receptor Agonist. The mechanism of action of acetylcholine is as a Cholinergic Agonist. |
Acetylcholine | CC(=O)OCC[N+](C)(C)C | Acetylcholine is a natural product found in Elettaria cardamomum, Piper nigrum, and other organisms with data available. |
Acetylcholine | CC(=O)OCC[N+](C)(C)C | A neurotransmitter found at neuromuscular junctions, autonomic ganglia, parasympathetic effector junctions, a subset of sympathetic effector junctions, and at many sites in the central nervous system. |
Agmatine | C(CCN=C(N)N)CN | Agmatine is a primary amino compound and a member of guanidines. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate base of an agmatinium(2+). |
Agmatine | C(CCN=C(N)N)CN | Agmantine is a natural metabolite of the amino acid arginine. It is formed when arginine is decarboxylated by the enzyme arginine decarboxylase and is found naturally in ragweed pollen, ergot fungi, octopus muscle, herring sperm, sponges, and the mammalian brain. Agmatine is both an experimental and investigational dru... |
Agmatine | C(CCN=C(N)N)CN | Agmatine is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). |
Agmatine | C(CCN=C(N)N)CN | Agmatine is a natural product found in Hippospongia communis, Anadara broughtonii, and other organisms with data available. |
Agmatine | C(CCN=C(N)N)CN | Decarboxylated arginine, isolated from several plant and animal sources, e.g., pollen, ergot, herring sperm, octopus muscle. |
Allantoin | C1(C(=O)NC(=O)N1)NC(=O)N | Allantoin is an imidazolidine-2,4-dione that is 5-aminohydantoin in which a carbamoyl group is attached to the exocyclic nitrogen. It has a role as a vulnerary, a human metabolite, a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is a member of ureas and an imidazolidine-2,4-dione. It is fun... |
Allantoin | C1(C(=O)NC(=O)N1)NC(=O)N | Allantoin is a substance that is endogenous to the human body and also found as a normal component of human diets. In healthy human volunteers, the mean plasma concentration of allantoin is about 2-3 mg/l. During exercise, the plasma allantoin concentration rapidly increases about two fold and remains elevated. In huma... |
Allantoin | C1(C(=O)NC(=O)N1)NC(=O)N | Allantoin is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). |
Allantoin | C1(C(=O)NC(=O)N1)NC(=O)N | Allantoin is a natural product found in Aristolochia gigantea, Rhinacanthus, and other organisms with data available. |
Allantoin | C1(C(=O)NC(=O)N1)NC(=O)N | Allantoin is a mineral with formula of C4H6N4O3. The corresponding IMA (International Mineralogical Association) number is IMA2020-004a. The IMA symbol is Aan. |
Allantoin | C1(C(=O)NC(=O)N1)NC(=O)N | Allantoin is a diureide of glyoxylic acid with the chemical formula C4H6N4O3. It is also called 5-ureidohydantoin, glyoxyldiureide, and 5-ureidohydantoin. It is a product of oxidation of uric acid. It is a product of purine metabolism in most mammals except higher apes, and it is present in their urine. In humans, uric... |
Allantoin | C1(C(=O)NC(=O)N1)NC(=O)N | Allantoin is a metabolite found in or produced by Saccharomyces cerevisiae. |
Allantoin | C1(C(=O)NC(=O)N1)NC(=O)N | A urea hydantoin that is found in URINE and PLANTS and is used in dermatological preparations. |
Ammonium | [NH4+] | Ammonium is an onium cation obtained by protonation of ammonia. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a cofactor. It is a nitrogen hydride, an onium cation and a monovalent inorganic cation. It is a conjugate acid of an ammonia. |
Ammonium | [NH4+] | Ammonium is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). |
Ammonium | [NH4+] | Inorganic compounds that include a positively charged tetrahedral nitrogen (ammonium ion) as part of their structure. This class of compounds includes a broad variety of simple ammonium salts and derivatives. |
Ammonium | [NH4+] | See also: Ammonia (conjugate). |
Loramine AMB-13 | C[N+](C)(C)CC(=O)O | N,N,N-trimethylglycinium is a quaternary ammonium ion in which the substituents on nitrogen are methyl (three) and carboxymethyl. It has a role as a fundamental metabolite. It is a conjugate acid of a glycine betaine. |
Loramine AMB-13 | C[N+](C)(C)CC(=O)O | A naturally occurring compound that has been of interest for its role in osmoregulation. As a drug, betaine hydrochloride has been used as a source of hydrochloric acid in the treatment of hypochlorhydria. Betaine has also been used in the treatment of liver disorders, for hyperkalemia, for homocystinuria, and for gast... |
Loramine AMB-13 | C[N+](C)(C)CC(=O)O | A naturally occurring compound that has been of interest for its role in osmoregulation. As a drug, betaine hydrochloride has been used as a source of hydrochloric acid in the treatment of hypochlorhydria. Betaine has also been used in the treatment of liver disorders, for hyperkalemia, for homocystinuria, and for gast... |
Calcium ion | [Ca+2] | Calcium(2+) is a calcium cation, a divalent metal cation and a monoatomic dication. It has a role as a human metabolite and a cofactor. |
Calcium ion | [Ca+2] | Calcium ion is a natural product found in Phytelephas aequatorialis, Montanoa frutescens, and other organisms with data available. |
Calcium ion | [Ca+2] | Calcium Cation is the metabolically-active portion of calcium, not bound to proteins, circulating in the blood. |
Calcium ion | [Ca+2] | Calcium is essential for the normal growth and maintenance of bones and teeth, and calcium requirements must be met throughout life. Requirements are greatest during periods of growth, such as childhood, during pregnancy and when breast-feeding. Long-term calcium deficiency can lead to osteoporosis, in which the bone d... |
Calcium ion | [Ca+2] | Calcium(2+) is a metabolite found in or produced by Saccharomyces cerevisiae. |
DL-Carnitine | C[N+](C)(C)CC(CC(=O)[O-])O | Carnitine is an amino-acid betaine that is butanoate substituted with a hydroxy group at position C-3 and a trimethylammonium group at C-4. It has a role as a human metabolite and a mouse metabolite. It is functionally related to a butyrate. It is a conjugate base of a carnitinium. |
DL-Carnitine | C[N+](C)(C)CC(CC(=O)[O-])O | Carnitine is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). |
DL-Carnitine | C[N+](C)(C)CC(CC(=O)[O-])O | DL-Carnitine is a natural product found in Mus musculus, Vitis vinifera, and other organisms with data available. |
DL-Carnitine | C[N+](C)(C)CC(CC(=O)[O-])O | Carnitine is an amino acid derivative. Carnitine facilitates long-chain fatty acid entry into mitochondria, delivering substrate for oxidation and subsequent energy production. Fatty acids are utilized as an energy substrate in all tissues except the brain. |
DL-Carnitine | C[N+](C)(C)CC(CC(=O)[O-])O | A constituent of STRIATED MUSCLE and LIVER. It is an amino acid derivative and an essential cofactor for fatty acid metabolism. |
2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide | C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] | 2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide is a C-nitro compound. |
2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide | C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] | 2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide is a natural product found in Streptomyces venezuelae with data available. |
2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide | C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] | An antibiotic first isolated from cultures of <i>Streptomyces venequelae</i> in 1947 but now produced synthetically. It has a relatively simple structure and was the first broad-spectrum antibiotic to be discovered. It acts by interfering with bacterial protein synthesis and is mainly bacteriostatic. (From Martindale, ... |
Choline | C[N+](C)(C)CCO | Choline is a choline that is the parent compound of the cholines class, consisting of ethanolamine having three methyl substituents attached to the amino function. It has a role as a neurotransmitter, a nutrient, a human metabolite, a plant metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, ... |
Choline | C[N+](C)(C)CCO | A basic constituent of lecithin that is found in many plants and animal organs. It is important as a precursor of acetylcholine, as a methyl donor in various metabolic processes, and in lipid metabolism. |
Choline | C[N+](C)(C)CCO | Choline is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). |
Choline | C[N+](C)(C)CCO | Choline is a natural product found in Eupatorium serotinum, Elettaria cardamomum, and other organisms with data available. |
Choline | C[N+](C)(C)CCO | Choline is a metabolite found in or produced by Saccharomyces cerevisiae. |
Choline | C[N+](C)(C)CCO | A basic constituent of lecithin that is found in many plants and animal organs. It is important as a precursor of acetylcholine, as a methyl donor in various metabolic processes, and in lipid metabolism. |
Aconitic acid | C(C(=CC(=O)O)C(=O)O)C(=O)O | Aconitic acid is a tricarboxylic acid that is prop-1-ene substituted by carboxy groups at positions 1, 2 and 3. It is a conjugate acid of an aconitate(3-). |
Aconitic acid | C(C(=CC(=O)O)C(=O)O)C(=O)O | Aconitic acid is a natural product found in Aconitum barbatum, Helinus integrifolius, and other organisms with data available. |
Aconitic acid | C(C(=CC(=O)O)C(=O)O)C(=O)O | A tricarboxylic acid with the formula (COOH)-CH2-C(COOH)=CH-COOH. |
Phloroglucinol | C1=C(C=C(C=C1O)O)O | Phloroglucinol is a benzenetriol with hydroxy groups at position 1, 3 and 5. It has a role as an algal metabolite. |
Phloroglucinol | C1=C(C=C(C=C1O)O)O | Phloroglucinol has been used in trials studying the diagnostic of Colonoscopy. |
Phloroglucinol | C1=C(C=C(C=C1O)O)O | Phloroglucinol is a natural product found in Ecklonia cava, Alpinia blepharocalyx, and other organisms with data available. |
Phloroglucinol | C1=C(C=C(C=C1O)O)O | A trinitrobenzene derivative with antispasmodic properties that is used primarily as a laboratory reagent. |
Gallic Acid | C1=C(C=C(C(=C1O)O)O)C(=O)O | Gallic acid is an odorless white solid. Sinks in water. (USCG, 1999) |
Gallic Acid | C1=C(C=C(C(=C1O)O)O)C(=O)O | Gallic acid is a trihydroxybenzoic acid in which the hydroxy groups are at positions 3, 4, and 5. It has a role as an astringent, a cyclooxygenase 2 inhibitor, a plant metabolite, an antioxidant, an antineoplastic agent, a human xenobiotic metabolite, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, an apopto... |
Gallic Acid | C1=C(C=C(C(=C1O)O)O)C(=O)O | Gallic acid is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). |
Gallic Acid | C1=C(C=C(C(=C1O)O)O)C(=O)O | Gallic Acid is a natural product found in Visnea mocanera, Ardisia paniculata, and other organisms with data available. |
Gallic Acid | C1=C(C=C(C(=C1O)O)O)C(=O)O | Gallic acid is a metabolite found in or produced by Saccharomyces cerevisiae. |
Gallic Acid | C1=C(C=C(C(=C1O)O)O)C(=O)O | A colorless or slightly yellow crystalline compound obtained from nutgalls. It is used in photography, pharmaceuticals, and as an analytical reagent. |
1-Methyl-5-(3-pyridinyl)-2-pyrrolidinone | CN1C(CCC1=O)C2=CN=CC=C2 | 1-Methyl-5-(3-pyridinyl)-2-pyrrolidinone is a member of pyrrolidines and a member of pyridines. |
1-Methyl-5-(3-pyridinyl)-2-pyrrolidinone | CN1C(CCC1=O)C2=CN=CC=C2 | Quantitatively, the most important metabolite of nicotine in most mammalian species is cotinine. In humans, about 70 to 80% of nicotine is converted to cotinine. This transformation involves two steps. The first is mediated by a cytochrome P450 system (mainly CYP2A6 and CYP2B6) to produce nicotine iminium ion. The seco... |
Mevalonate | CC(CCO)(CC(=O)O)O | Mevalonic acid is a dihydroxy monocarboxylic acid comprising valeric acid having two hydroxy groups at the 3- and 5-positions together with a methyl group at the 3-position. It has a role as a metabolite. It is functionally related to a valeric acid. It is a conjugate acid of a mevalonate. |
Mevalonate | CC(CCO)(CC(=O)O)O | Mevalonate is a natural product found in Arabidopsis thaliana, Saccharomyces cerevisiae, and other organisms with data available. |
Mevalonate | CC(CCO)(CC(=O)O)O | A dihydroxy monocarboxylic acid and precursor in the biosynthetic pathway known as the mevalonate pathway, which produces terpenes and steroids that are vital for diverse cellular functions. |
1-Methylnicotinamide | C[N+]1=CC=CC(=C1)C(=O)N | 1-methylnicotinamide is a pyridinium ion comprising nicotinamide having a methyl group at the 1-position. It is a metabolite of nicotinamide which was initially considered to be biologically inactive but has emerged as an anti-thrombotic and anti-inflammatory agent. It has a role as a Saccharomyces cerevisiae metabolit... |
1-Methylnicotinamide | C[N+]1=CC=CC(=C1)C(=O)N | Trigonellamide is under investigation in clinical trial NCT01930240 (The Safety of a Hypolipidemic Agent in Healthy Normal Volunteers). |
1-Methylnicotinamide | C[N+]1=CC=CC(=C1)C(=O)N | 1-Methylnicotinamide is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). |
1-Methylnicotinamide | C[N+]1=CC=CC(=C1)C(=O)N | 1-Methylnicotinamide is a natural product found in Drosophila melanogaster and Homo sapiens with data available. |
1-Methylnicotinamide | C[N+]1=CC=CC(=C1)C(=O)N | 1-Methylnicotinamide is a metabolite found in or produced by Saccharomyces cerevisiae. |
N1-Acetylspermidine | CC(=O)NCCCNCCCCN | N(1)-acetylspermidine is an acetylspermidine having the acetyl group at the N1-position. It has a role as a metabolite and an Escherichia coli metabolite. It is a conjugate base of a N(1)-acetylspermidinium(2+). |
N1-Acetylspermidine | CC(=O)NCCCNCCCCN | N1-Acetylspermidine is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). |
N1-Acetylspermidine | CC(=O)NCCCNCCCCN | N1-Acetylspermidine is a natural product found in Euglena gracilis, Saccharomyces cerevisiae, and other organisms with data available. |
N1-Acetylspermidine | CC(=O)NCCCNCCCCN | N1-Acetylspermidine is a metabolite found in or produced by Saccharomyces cerevisiae. |
4-Guanidinobutyric acid | C(CC(=O)O)CN=C(N)N | 4-guanidinobutanoic acid is the 4-guanidino derivative of butanoic acid. It has a role as a fungal metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is functionally related to a butyric acid. It is a conjugate acid of a 4-guanidinobutanoate. It is a tautomer of a 4-guanidinobutanoic acid zwit... |
2-Methylcitric acid | CC(C(=O)O)C(CC(=O)O)(C(=O)O)O | 2-methylcitric acid is a tricarboxylic acid. It is functionally related to a citric acid. It is a conjugate acid of a 2-methylcitrate(3-). |
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