description stringlengths 17 1.11k | canonical_smiles stringlengths 1 253 |
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Adenine is the parent compound of the 6-aminopurines, composed of a purine having an amino group at C-6. It has a role as a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine nucleobase and a member of 6-aminopurines... | C1=NC2=NC=NC(=C2N1)N |
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is a purine nucleoside. | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N |
(2S)-2-Amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid is a nucleobase-containing molecular entity. | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N |
Adipic acid is an alpha,omega-dicarboxylic acid that is the 1,4-dicarboxy derivative of butane. It has a role as a food acidity regulator and a human xenobiotic metabolite. It is an alpha,omega-dicarboxylic acid and a dicarboxylic fatty acid. It is a conjugate acid of an adipate(1-). | C(CCC(=O)O)CC(=O)O |
Adenosine_Diphosphate is a purine ribonucleoside diphosphate. | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N |
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+). | C(CCN=C(N)N)CN |
[5-(5-amino-4-carbamoyl-1-imidazolyl)-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate is a 1-ribosylimidazolecarboxamide. | C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N |
Allantoic acid is a member of the class of ureas that consists of acetic acid in which the two methyl hydrogens are replaced by carbamoylamino groups respectively. It has a role as a plant metabolite and a mouse metabolite. It is a conjugate acid of an allantoate. | C(C(=O)O)(NC(=O)N)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... | C1(C(=O)NC(=O)N1)NC(=O)N |
2-amino-3-hydroxybutanoic acid is an alpha-amino acid that is butanoic acid substituted by an amino group at position 2 and a hydroxy group at position 3. It has a role as a plant metabolite. | CC(C(C(=O)O)N)O |
Hexopyranose is a hexose. | C(C1C(C(C(C(O1)O)O)O)O)O |
Allysine is an alpha-amino acid consisting of lysine having an oxo group in place of the side-chain amino group. It is a tautomer of an allysine zwitterion. | C(CC=O)CC(C(=O)O)N |
6-o-Phosphonohexopyranose is a phospho sugar. | C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O |
Aminoacetone is a propanone consisting of acetone having an amino group at the 1-position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a methyl ketone and a member of propanones. It is functionally related to an acetone. It is a conjugate base of an ammonioacetone. | CC(=O)CN |
4-amino-2-methyl-5-phosphooxymethylpyrimidine is an aminopyrimidine having the amino group at the 4-position together with methyl and phosphooxymethyl groups at the 2- and 5-positions respectively. It has a role as an Escherichia coli metabolite. It is a monoalkyl phosphate and an aminopyrimidine. It is a conjugate aci... | CC1=NC=C(C(=N1)N)COP(=O)(O)O |
4-amino-2-methyl-5-diphosphooxymethylpyrimidine is an aminopyrimidine that is pyrimidin-4-amine substituted by a methyl group at position 2 and a diphosphooxymethyl group at position 5. It has a role as an Escherichia coli metabolite. It is an aminopyrimidine and an alkyl diphosphate. It is a conjugate acid of a 4-amin... | CC1=NC=C(C(=N1)N)COP(=O)(O)OP(=O)(O)O |
2-amino-3-oxobutanoic acid is an alpha-amino acid that is acetoacetic acid which is substituted by an amino group at position 2. It is a 3-oxo monocarboxylic acid and a non-proteinogenic alpha-amino acid. It is functionally related to a butyric acid. | CC(=O)C(C(=O)O)N |
Aminoparathion is an organic thiophosphate that is 4-aminophenol in which the hydroxy group is replaced by a (diethoxyphosphorothioyl)oxy group. It is a metabolite of parathion. It has a role as an environmental contaminant, a bacterial xenobiotic metabolite and a human xenobiotic metabolite. It is an organic thiophosp... | CCOP(=S)(OCC)OC1=CC=C(C=C1)N |
Ammonia is an azane that consists of a single nitrogen atom covelently bonded to three hydrogen atoms. It has a role as a nucleophilic reagent, a neurotoxin, a metabolite, an EC 3.5.1.4 (amidase) inhibitor, a refrigerant, a mouse metabolite and a NMR chemical shift reference compound. It is an azane, a mononuclear pare... | N |
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. | [NH4+] |
9-(5-O-Phosphonopentofuranosyl)-9H-purin-6-amine is a purine ribonucleoside monophosphate. | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N |
Anthranilic acid is an aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system. It has a role as a mouse metabolite and a human metabolite. It is a conjugate acid of an anthranilate. | C1=CC=C(C(=C1)C(=O)O)N |
Arginine is an alpha-amino acid that is glycine in which the alpha-is substituted by a 3-guanidinopropyl group. It has a role as a fundamental metabolite. It is an alpha-amino acid, a member of guanidines and a polar amino acid. It contains a 3-carbamimidamidopropyl group. It is a conjugate base of an argininium(1+). I... | C(CC(C(=O)O)N)CN=C(N)N |
Arsenate(2-) is an arsenate ion resulting from the removal of two protons from arsenic acid. It is a conjugate base of an arsenate(1-). It is a conjugate acid of an arsenate(3-). | O[As](=O)([O-])[O-] |
Arsenic acid is an arsenic oxoacid comprising one oxo group and three hydroxy groups attached to a central arsenic atom. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an arsenate(1-) and an arsenate ion. | O[As](=O)(O)O |
Asparagine is an alpha-amino acid in which one of the hydrogens attached to the alpha-carbon of glycine is substituted by a 2-amino-2-oxoethyl group. It has a role as a Daphnia magna metabolite and an algal metabolite. It is an alpha-amino acid, a dicarboxylic acid monoamide and a polar amino acid. It contains a 2-amin... | C(C(C(=O)O)N)C(=O)N |
Quinacrine is a member of the class of acridines that is acridine substituted by a chloro group at position 6, a methoxy group at position 2 and a [5-(diethylamino)pentan-2-yl]nitrilo group at position 9. It has a role as an antimalarial and an EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor. It is a member o... | CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC |
Beta-alanine is a naturally-occurring beta-amino acid comprising propionic acid with the amino group in the 3-position. It has a role as an inhibitor, an agonist, a human metabolite, a fundamental metabolite and a neurotransmitter. It is a conjugate acid of a beta-alaninate. It is a tautomer of a beta-alanine zwitterio... | C(CN)C(=O)O |
Benzaldehyde is an arenecarbaldehyde that consists of benzene bearing a single formyl substituent; the simplest aromatic aldehyde and parent of the class of benzaldehydes. It has a role as a flavouring agent, a fragrance, an odorant receptor agonist, a plant metabolite, an EC 3.5.5.1 (nitrilase) inhibitor and an EC 3.1... | C1=CC=C(C=C1)C=O |
Benzene is a six-carbon aromatic annulene in which each carbon atom donates one of its two 2p electrons into a delocalised pi system. A toxic, flammable liquid byproduct of coal distillation, it is used as an industrial solvent. Benzene is a carcinogen that also damages bone marrow and the central nervous system. It ha... | C1=CC=CC=C1 |
Benzoate is the simplest member of the class of benzoates that is the conjugate base of benzoic acid, comprising a benzoic acid core with a proton missing to give a charge of -1. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a conjugate base of a benzoic acid. | C1=CC=C(C=C1)C(=O)[O-] |
Benzoic acid is a compound comprising a benzene ring core carrying a carboxylic acid substituent. It has a role as an antimicrobial food preservative, an EC 3.1.1.3 (triacylglycerol lipase) inhibitor, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, a plant metabolite, a human xenobiotic metabolite, an algal ... | C1=CC=C(C=C1)C(=O)O |
Benzyl alcohol is an aromatic alcohol that consists of benzene bearing a single hydroxymethyl substituent. It has a role as a solvent, a metabolite, an antioxidant and a fragrance. | C1=CC=C(C=C1)CO |
Glycine betaine is the amino acid betaine derived from glycine. It has a role as a fundamental metabolite. It is an amino-acid betaine and a glycine derivative. It is a conjugate base of a N,N,N-trimethylglycinium. | 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. | C[N+](C)(C)CC(=O)O |
Betaine aldehyde is a quaternary ammonium ion that is nitrogen substituted by three methyl groups and a 2-oxoethyl group. It is an intermediate in the metabolism of amino acids like glycine, serine and threonine. It has a role as an Escherichia coli metabolite, a plant metabolite, an Aspergillus metabolite, a mouse met... | C[N+](C)(C)CC=O |
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoic acid is a member of biotins. | C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2 |
Biphenyl-2,3-diol is a member of the class of hydroxybiphenyls that is 1,1'-biphenyl substituted by hydroxy groups at positions 2 and 3. It is a member of catechols and a member of hydroxybiphenyls. | C1=CC=C(C=C1)C2=C(C(=CC=C2)O)O |
Bis-4-nitrophenyl phosphate is an aryl phosphate. It is functionally related to a 4-nitrophenol. | C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)OC2=CC=C(C=C2)[N+](=O)[O-] |
Bromide is a halide anion and a monoatomic bromine. It is a conjugate base of a hydrogen bromide. | [Br-] |
Bromine atom is a halogen. It has a role as a micronutrient. | Br |
Butanal is a member of the class of butanals that consists of propane bearing a formyl substituent at the 1-position. The parent of the class of butanals. It has a role as a biomarker, an Escherichia coli metabolite and a mouse metabolite. | CCCC=O |
Butane-2,3-diol is a butanediol in which hydroxylation is at C-2 and C-3. It is a butanediol, a glycol and a secondary alcohol. | CC(C(C)O)O |
Butan-1-ol is a primary alcohol that is butane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It it produced in small amounts in humans by the gut microbes. It has a role as a protic solvent, a human metabolite and a mouse metabolite. It is a primary alcohol, a short-chain primary fa... | CCCCO |
Butyric acid is a straight-chain saturated fatty acid that is butane in which one of the terminal methyl groups has been oxidised to a carboxy group. It has a role as a Mycoplasma genitalium metabolite and a human urinary metabolite. It is a straight-chain saturated fatty acid and a fatty acid 4:0. It is a conjugate ac... | CCCC(=O)O |
Butanoyl dihydrogen phosphate is an acyl monophosphate where the acyl groups is butanoyl. It is a conjugate acid of a butanoyl phosphate(2-). | CCCC(=O)OP(=O)(O)O |
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. | [Ca+2] |
Cadaverine is an alkane-alpha,omega-diamine comprising a straight-chain pentane core with amino substitutents at positions 1 and 5. A colourless syrupy liquid diamine with a distinctive unpleasant odour, it is a homologue of putresceine and is formed by the bacterial decarboxylation of lysine that occurs during protein... | C(CCN)CCN |
DL-Canavanine is an alpha-amino acid. | C(CON=C(N)N)C(C(=O)O)N |
Carbamate is an amino-acid anion. It is a conjugate base of a carbamic acid. | C(=O)(N)[O-] |
Carbamic acid is a one-carbon compound that is ammonia in which one of the hydrogens is replaced by a carboxy group. Although carbamic acid derivatives are common, carbamic acid itself has never been synthesised. It has a role as an Escherichia coli metabolite. It is a one-carbon compound, a carbon oxoacid and an organ... | C(=O)(N)O |
Carbamoyl phosphate is a one-carbon compound and an acyl monophosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a carbamoyl phosphate(2-). | C(=O)(N)OP(=O)(O)O |
N-carbamoylaspartic acid is an N-carbamoylamino acid that is aspartic acid with one of its amino hydrogens replaced by a carbamoyl group. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a human metabolite. It is a N-carbamoyl-amino acid, an aspartic acid derivative and a C4-di... | C(C(C(=O)O)NC(=O)N)C(=O)O |
Carbon dioxide is a one-carbon compound with formula CO2 in which the carbon is attached to each oxygen atom by a double bond. A colourless, odourless gas under normal conditions, it is produced during respiration by all animals, fungi and microorganisms that depend directly or indirectly on living or decaying plants f... | C(=O)=O |
Carbon monoxide is a one-carbon compound in which the carbon is joined only to a single oxygen. It is a colourless, odourless, tasteless, toxic gas. It has a role as a neurotoxin, a signalling molecule, a vasodilator agent, a neurotransmitter, a metabolite, a P450 inhibitor, a ligand, a biomarker, a probe, a human meta... | [C-]#[O+] |
Formate is a monocarboxylic acid anion that is the conjugate base of formic acid. Induces severe metabolic acidosis and ocular injury in human subjects. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a formic acid. | C(=O)[O-] |
Formic acid is the simplest carboxylic acid, containing a single carbon. Occurs naturally in various sources including the venom of bee and ant stings, and is a useful organic synthetic reagent. Principally used as a preservative and antibacterial agent in livestock feed. Induces severe metabolic acidosis and ocular in... | C(=O)O |
(aminooxy)acetate is a monocarboxylic acid anion that is the conjugate base of (aminooxy)acetic acid, resulting from the deprotonation of the carboxy group. Major microspecies at pH 7.3. It is a conjugate base of an (aminooxy)acetic acid. | C(C(=O)[O-])ON |
(aminooxy)acetic acid is a member of the class of hydroxylamines that is acetic acid substituted at postion 2 by an aminooxy group. It is a compound which inhibits aminobutyrate aminotransferase activity in vivo, resulting in increased levels of gamma-aminobutyric acid in tissues. It has a role as a nootropic agent, an... | C(C(=O)O)ON |
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. | C[N+](C)(C)CC(CC(=O)[O-])O |
Catechol is a benzenediol comprising of a benzene core carrying two hydroxy substituents ortho to each other. It has a role as a genotoxin, an allelochemical and a plant metabolite. It is a conjugate acid of a catecholate(1-). | C1=CC=C(C(=C1)O)O |
2-methyl-3-oxopropanoic acid is the 2-methyl-3-oxo derivative of propanoic acid. It is a 3-oxo monocarboxylic acid and an aldehyde. It is functionally related to a propionic acid. It is a conjugate acid of a 2-methyl-3-oxopropanoate. | CC(C=O)C(=O)O |
Methane is a one-carbon compound in which the carbon is attached by single bonds to four hydrogen atoms. It is a colourless, odourless, non-toxic but flammable gas (b.p. -161###). It has a role as a fossil fuel, a member of greenhouse gas and a bacterial metabolite. It is a mononuclear parent hydride, a one-carbon comp... | C |
2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide is a C-nitro compound. | C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] |
Chlordecone is an organochlorine compound with insecticidal activity. It has a role as a persistent organic pollutant and an insecticide. It is an organochlorine compound and a cyclic ketone. | C1(=O)C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl |
Chloroacetic acid is a chlorocarboxylic acid that is acetic acid carrying a 2-chloro substituent. It has a role as an alkylating agent and a herbicide. It is a chlorocarboxylic acid and a haloacetic acid. It is functionally related to an acetic acid. It is a conjugate acid of a chloroacetate. | C(C(=O)O)Cl |
Chlorohydroquinone is a benzenediol that consists of hydroquinone bearing a single chloro substituent. It has a role as a metabolite. It is a member of monochlorobenzenes and a member of chlorohydroquinones. | C1=CC(=C(C=C1O)Cl)O |
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, ... | C[N+](C)(C)CCO |
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-). | C(C(=CC(=O)O)C(=O)O)C(=O)O |
Citric acid is a tricarboxylic acid that is propane-1,2,3-tricarboxylic acid bearing a hydroxy substituent at position 2. It is an important metabolite in the pathway of all aerobic organisms. It has a role as a food acidity regulator, a chelator, an antimicrobial agent and a fundamental metabolite. It is a conjugate a... | C(C(=O)O)C(CC(=O)O)(C(=O)O)O |
Chloride is a halide anion formed when chlorine picks up an electron to form an an anion. It has a role as a human metabolite, an Escherichia coli metabolite and a cofactor. It is a halide anion and a monoatomic chlorine. It is a conjugate base of a hydrogen chloride. | [Cl-] |
Chlorine atom is a halogen. It has a role as a micronutrient. | Cl |
Cytosine arabinoside monophosphate is a pyrimidine ribonucleoside monophosphate. | C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O |
N-Acetyl-b-neuraminic acid is a pyrimidine nucleotide-sugar. | CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)O |
Coproporphyrinogen III is a coproporphyrinogen. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a coproporphyrinogen III(4-). | CC1=C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(N5)CC(=C1CCC(=O)O)N2)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O)C |
Coumarin is a chromenone having the keto group located at the 2-position. It has a role as a fluorescent dye, a plant metabolite and a human metabolite. | C1=CC=C2C(=C1)C=CC(=O)O2 |
4-isopropylbenzyl alcohol is a member of the class of benzyl alcohols in which the hydrogen at position 4 on the phenyl ring of benzyl alcohol has been replaced by an isopropyl group. It has a role as a fragrance, an insect repellent, a volatile oil component, a plant metabolite and a xenobiotic metabolite. It is a p-m... | CC(C)C1=CC=C(C=C1)CO |
Cuminaldehyde is a member of the class of benzaldehydes that is benzaldehyde substituted by an isopropyl group at position 4. It is a component of essential oils from Cumin and exhibits insecticidal activities. It has a role as an insecticide, a volatile oil component and a plant metabolite. It derives from a hydride o... | CC(C)C1=CC=C(C=C1)C=O |
4-hydroxymandelic acid is a 2-hydroxy carboxylic acid that is mandelic acid bearing a phenolic hydroxy substituent at position 4. It has a role as a metabolite. It is a 2-hydroxy carboxylic acid and a member of phenols. It is functionally related to a mandelic acid. It is a conjugate acid of a 4-hydroxymandelate. | C1=CC(=CC=C1C(C(=O)O)O)O |
2-methoxy-4-vinylphenol is a member of the class of phenols that is guaiacol in which the hydrogen para- to the hydroxy group is replaced by a vinyl group. It has a role as a pheromone, a flavouring agent and a plant metabolite. | COC1=C(C=CC(=C1)C=C)O |
O-cresol is a cresol that is phenol substituted by a methyl group at position 2. It is a minor urinary metabolite of toluene. It has a role as a human xenobiotic metabolite. | CC1=CC=CC=C1O |
Ureidoglycolic acid is a ureidocarboxylic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is functionally related to a glycolic acid. | C(C(=O)O)(NC(=O)N)O |
Salicylic acid is a monohydroxybenzoic acid that is benzoic acid with a hydroxy group at the ortho position. It is obtained from the bark of the white willow and wintergreen leaves. It has a role as an antiinfective agent, an antifungal agent, a keratolytic drug, an EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor, a pl... | C1=CC=C(C(=C1)C(=O)O)O |
(2-aminoethyl)phosphonic acid is a phosphonic acid in which the hydrogen attached to the phosphorus of phosphonic acid is substituted by a 2-aminoethyl group. It has a role as a metabolite, a human metabolite and a mouse metabolite. It is a member of phosphonic acids and a primary amino compound. It is functionally rel... | C(CP(=O)(O)O)N |
3-methylcatechol is a methylcatechol carrying a methyl substituent at position 3. It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples. It has a role as a bacterial xenobiotic metabolite. | CC1=C(C(=CC=C1)O)O |
Digallic acid is a benzoate ester and a gallate ester. It is functionally related to a gallic acid. It is a conjugate acid of a digallate. | C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)O |
M-cresol is a cresol with the methyl substituent at position 3. It is a minor urinary metabolite of toluene. It has a role as a human xenobiotic metabolite. | CC1=CC(=CC=C1)O |
4-hydroxyphenylglyoxylic acid is a member of phenols. It is functionally related to a glyoxylic acid. It is a conjugate acid of a 4-hydroxyphenylglyoxylate. | C1=CC(=CC=C1C(=O)C(=O)O)O |
Octane is a straight chain alkane composed of 8 carbon atoms. It has a role as a xenobiotic. | CCCCCCCC |
1,3,4,6-tetrachlorocyclohexa-1,4-diene is a chloroolefin that is cyclohexa-1,4-diene substituted by chloro groups at positions 1, 3, 4 and 6. It is a chloroolefin and a cyclohexadiene. It derives from a hydride of a cyclohexa-1,4-diene. | C1=C(C(C=C(C1Cl)Cl)Cl)Cl |
Phloroglucinol is a benzenetriol with hydroxy groups at position 1, 3 and 5. It has a role as an algal metabolite. It is a phenolic donor and a benzenetriol. | C1=C(C=C(C=C1O)O)O |
Dihydrophloroglucinol is a phloroglucinol. It is a conjugate acid of a dihydrophloroglucinol(1-). | C1C(CC(=O)C=C1O)O |
1,2-dihydronaphthalene-1,2-diol is a member of the class of naphthalenediols that is 1,2-dihydronaphthalene substituted by hydroxy groups at positions 1 and 2 respectively. It has a role as a bacterial xenobiotic metabolite and a mouse metabolite. It is a member of dihydronaphthalenes and a member of naphthalenediols. ... | C1=CC=C2C(C(C=CC2=C1)O)O |
2-aminoacetaldehyde is an amino aldehyde that is acetaldehyde in which one of the hydrogens of the methyl group has been replaced by an amino group. It has a role as an Escherichia coli metabolite. It is an omega-aminoaldehyde and an amino aldehyde. It is a conjugate base of an ammonioacetaldehyde. | C(C=O)N |
3-aminoalanine is a diamino acid that is alanine in which one of the hydrogens of the methyl group is replaced by an amino group. It has a role as an Escherichia coli metabolite. It is a diamino acid, a beta-amino acid, a non-proteinogenic alpha-amino acid and an alanine derivative. It is functionally related to a prop... | C(C(C(=O)O)N)N |
4-methylumbelliferyl acetate is an acetate ester consiting of umbelliferone carrying a 7-O-acetyl group. It has a role as a plant metabolite. It is an acetate ester and a member of coumarins. It is functionally related to an umbelliferone. | CC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)C |
Sym-homospermidine is a polyazaalkane comprising undecane with three aza groups placed at the 1-, 6- and 11-positions. It is a triamine and a polyazaalkane. It is a conjugate base of a sym-homospermidinium(3+). | C(CCNCCCCN)CN |
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... | C1=C(C=C(C(=C1O)O)O)C(=O)O |
Butynedioic acid is an acetylenic compound that is acetylene in which the hydrogens are replaced by carboxy groups. It is a C4-dicarboxylic acid and an acetylenic compound. It is a conjugate acid of an acetylenedicarboxylate(1-). | C(#CC(=O)O)C(=O)O |
2-oxo-2H-pyran-4,6-dicarboxylic acid is a pyrandicarboxylic acid. It is a conjugate acid of a 2-oxo-2H-pyran-4,6-dicarboxylate. | C1=C(C=C(OC1=O)C(=O)O)C(=O)O |
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