jablonkagroup/chebi_20 huggingface dataset:
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC2=CC=C(C=C2)[N+](=O)[O-])O)O)O
The molecule is a beta-L-fucoside that is beta-L-fucopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a beta-L-fucoside and a C-nitro compound. It derives from a 4-nitrophenol.
SMILES: CC[C@]1(CC(=O)OCC2=C1C=C3C4=NC5=CC=CC=C5C=C4CN3C2=O)O
The molecule is an organic heteropentacyclic compound that is (5R)-5-ethyl-5-hydroxy-8-(quinolin-3-ylmethyl)-1,4,5,8-tetrahydrooxepino[3,4-c]pyridine-3,9-dione in which position 7 of the oxepinopyridine group has been joined to position 2 of the quinoline ring by a single bond. A semisynthetic analogue of camptothecin, it is an inhibitor of topoisomerase I. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor and an antineoplastic agent. It is an organic heteropentacyclic compound, an epsilon-lactone, an organonitrogen heterocyclic compound and a tertiary alcohol.
SMILES: C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)[O-]
The molecule is the conjugate base of guanosine 3',5'-cyclic phosphate arising from deprotonation of the free phosphate OH group; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3',5'-cyclic GMP.
SMILES: C[C@H](CCC1=CC=C(C=C1)O)NC[C@H](C2=CC=C(C=C2)O)O
The molecule is a 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol in which the carbon bearing the hydroxy group has S configuration while the remaining stereocentre has R configuration. It is an enantiomer of a 4-[(1R)-1-hydroxy-2-{[(2S)-4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl]phenol.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)CO)CO)O)CO)CO)O)O)O)O)O
The molecule is a linear heptasaccharide derivative comprising a fucose residue linked alpha(1->2) to a chain of three beta(1->3)-linked galactosyl-(1->4)-N-acetylglucosamine units. It has a role as an epitope. It is a heptasaccharide derivative and a glucosamine oligosaccharide.
SMILES: CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)O)O)O)O
The molecule is a benzoate ester. It derives from an o-orsellinic acid. It is a conjugate acid of an o-orsellinate depsidate(1-).
SMILES: C/C(=C\\C(=O)O)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
The molecule is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of mesaconic acid. It has a role as a human metabolite. It derives from a mesaconic acid. It is a conjugate acid of a mesaconyl-CoA(5-).
SMILES: CC(=C)[C@@H]1CCC(C=C1)(C)OO
The molecule is (4R)-Limonene hydroperoxide where the hydroperoxy group is located at position 1 of the limonene skeleton; one of the two main allergenic hydroperoxides formed by autoxidation of (4R)-limonene. It has a role as an allergen.
SMILES: C(C[C@H](C(=O)[O-])[NH3+])C[NH+]=C(N)N
The molecule is the D-enantiomer of argininium(1+). It has a role as a human metabolite. It is a conjugate base of a D-argininium(2+). It is a conjugate acid of a D-arginine. It is an enantiomer of a L-argininium(1+).
SMILES: C(CCCC=O)CCCC(=O)O
The molecule is a medium-chain oxo-fatty acid that is the 9-oxo derivative of nonanoic acid. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It is an aldehydic acid, an omega-oxo fatty acid and a medium-chain fatty acid. It derives from a nonanoic acid. It is a conjugate acid of a 9-oxononanoate.
SMILES: CCCCCCC(CCCCCCCCCCC(=O)O)OP(=O)(O)O
The molecule is a carboxyalkyl phosphate that is octadecanoic acid carrying a phosphonooxy substituent at position 12. It derives from an octadecanoic acid. It is a conjugate acid of a 12-(phosphonooxy)octadecanoate(3-).
SMILES: C1=CC=C(C=C1)[N+]2=CC(=S)ON2
The molecule is a member of the class of oxadiazoles that is 1,2,3-oxadiazole carrying phenyl and thioxo substituents at positions 3 and 5 respectively. It is an organic cation, an oxadiazole and a thiocarbonyl compound.
SMILES: C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/C([C@@H](C(=N3)/C(=C\\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)O)(C)CC(=O)N)C)CC(=O)O)(C)CCC(=O)O)/C)CCC(=O)O)(C)C)CCC(=O)O)(C)CC(=O)N.[CH2-][C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O.[Co+3]
The molecule is a cobalt corrinoid that is cob(III)yrinic acid a,c-diamide having a 5'-adenosyl group attached to the central cobalt atom. It has a role as a mouse metabolite. It derives from a cob(III)yrinic acid a,c diamide. It is a conjugate acid of an adenosylcob(III)yrinate a,c-diamide(4-).
SMILES: C1=CC(=CC=C1C[C@@H](C(=O)NCC(=O)NCC(=O)O)N)O
The molecule is a tripeptide composed of one L-tyrosine and two glycine residues joined in sequence. It has a role as a metabolite.
SMILES: C/C/1=C\\[C@@H]([C@@H](CCC(=C)C(=O)CC1)C(=O)C)OC(=O)/C=C/C(C)(C)O
The molecule is a sesquiterpenoid that is a carboxylic ester obtained by the formal condensation of the 6-hydroxy group of cyclodec-4-en-1-one which is also substituted by an acetyl, a methyl and a methylidene group at positions 7, 4 and 10 respectively with the carboxy group of pent-2-enoic acid substituted with a hydroxy and a methyl group at position 4. It is an antiplasmodial drug isolated from a Caribbean gorgonian coral Eunicea sp. It has a role as a metabolite and an antiplasmodial drug. It is a cyclic ketone, a carboxylic ester, a tertiary alcohol and a sesquiterpenoid.
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](C)O)O)O)O
The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of dTDP-beta-D-fucofuranose. It is a conjugate base of a dTDP-beta-D-fucofuranose.
SMILES: COC(=O)CCC/C=C\\C/C=C\\C=C\\C(C/C=C\\CCCCCO)OO
The molecule is a hydroperoxy fatty ester that is the methyl ester of 12-hydroperoxy-20-hydroxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid. It is a polyunsaturated fatty ester, a hydroperoxy fatty ester, a fatty acid methyl ester and an omega-hydroxy fatty ester.
SMILES: CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5
The molecule is a benzamide obtained by the formal condensation of the carboxy group of 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid with the anilino group of 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline. It has a role as an antineoplastic agent and a tyrosine kinase inhibitor. It is a N-methylpiperazine, a member of benzamides, an acetylenic compound, an imidazopyridazine and a member of (trifluoromethyl)benzenes.
SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)COC3=CC4=C(C=C3)C(=O)C(=C(O4)C)C5=CC6=C(C=C5)OCCO6
The molecule is a carboxylic ester obtained by formal condensation of that carboxy group of {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl]oxy}acetic acid with the hydroxy group of 7-hydroxy-4-methylchromen-2-one. It is a benzodioxine, a member of chromones, a member of coumarins and a carboxylic ester.
SMILES: CC(C)C[C@H](C(=O)N[C@@H]1[C@@H](C2=CC(=C(C=C2)OC3=CC4=CC(=C3O)OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O)C8=C(C=CC(=C8)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H](NC1=O)CC(=O)N)O)C(=O)[O-])O)Cl)Cl)O)[NH2+]C
The molecule is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino group of vancomycin aglycone. It is a conjugate acid of a vancomycin aglycone(1-). It is a tautomer of a vancomycin aglycone.
SMILES: C[N+]1=CC=CC(=C1)OC(=O)N(C)CCCCCCN(C)C(=O)OC2=C[N+](=CC=C2)C.[Br-].[Br-]
The molecule is an organic bromide salt of distigmine. It is an anticholinesterase drug used for the treatment of myasthenia gravis and postoperative urinary retention. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor. It is a pyridinium salt and an organic bromide salt. It contains a distigmine.
SMILES: C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCCN
The molecule is a homocarnosine that has S configuration. It has a role as a human metabolite. It is a homocarnosine, a N-acyl-L-alpha-amino acid, a L-histidine derivative and a dipeptide. It is a tautomer of a L-homocarnosine zwitterion.
SMILES: CCCCC[C@H]1[C@@H](O1)/C=C/[C@H](C/C=C\\C/C=C\\CCCC(=O)O)O
The molecule is a hepoxilin having (5Z,9E,14Z) double bond stereochemistry, an (11S)-hydroxy substituent and a 14S,15S-epoxy group. It has a role as a human xenobiotic metabolite. It is a hepoxilin, an epoxy fatty acid, a hydroxy fatty acid, a long-chain fatty acid and a trienoic fatty acid. It is a conjugate acid of an 11(S)-hydroxy-14(S),15(S)-hepoxilin A3(1-).
SMILES: C1[C@@]2([C@H](C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)O)O
The molecule is a member of the class of pterocarpans carrying three hydroxy substituents at positions 3, 6a and 9. It has a role as a phytoestrogen, an antibacterial agent, a plant metabolite and an antimicrobial agent.
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O)C
The molecule is a hydroxy seco-steroid that is (5Z,7E)-9,10-secocholesta-5,7,10(19)-triene in which the pro-S hydrogen at position 3 has been replaced by a hydroxy group. It is the inactive form of vitamin D3, being hydroxylated in the liver to calcidiol (25-hydroxyvitamin D3), which is then further hydroxylated in the kidney to give calcitriol (1,25-dihydroxyvitamin D3), the active hormone. It has a role as a human metabolite. It is a seco-cholestane, a hydroxy seco-steroid, a member of D3 vitamins, a secondary alcohol and a steroid hormone.
SMILES: C(=O)(O)[O-].[Na+]
The molecule is an organic sodium salt and a one-carbon compound. It has a role as an antacid and a food anticaking agent. It contains a hydrogencarbonate.
SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3=C(C=CC=C3OC)OC)C(=O)O)C
The molecule is a penicillin that is 6-aminopenicillanic acid in which one of the amino hydrogens is replaced by a 2,6-dimethoxybenzoyl group. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a methicillin(1-).
SMILES: COC1=C(C=CC(=C1)CCC(=O)[O-])O
The molecule is a monocarboxylic acid anion that is the conjugate base of dihydroferulic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an antioxidant, a human xenobiotic metabolite, a mouse metabolite and a plant metabolite. It is a conjugate base of a dihydroferulic acid.
SMILES: C[C@@H]1C[C@@]23[C@@H]4CC[C@@H]5C[C@]4(CC5=C)[C@H]([C@@H]2[C@@]([C@H]1O)(C(=O)O3)C)C(=O)O
The molecule is an alkyl-gibberellin that is gibberellin A4 carrying an extra methyl substituent at position 2alpha (3alpha using gibbane skeletal numbering).
SMILES: COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O)OC
The molecule is a trimethoxyflavone that is the 3,6,7-trimethyl ether derivative of quercetagetin. It has a role as an antineoplastic agent and a metabolite. It is a trihydroxyflavone and a trimethoxyflavone. It derives from a quercetagetin.
SMILES: B(O)(O)[O-]
The molecule is a borate ion. It is a conjugate base of a boric acid. It is a conjugate acid of a hydrogenborate.
SMILES: C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)NCO)N(C)C)O
The molecule is tetracycline in which the hydrogen at position 7 is substituted by chlorine and a hydrogen attached to the amide nitrogen is substituted by a hydroxymethyl group. A tetracyline antibiotic, it is used to treat acne, urinary tract infections, gum disease, and other bacterial infections such as gonorrhoea and chlamydia. It has a role as an antimicrobial agent, an antibacterial drug, an antiprotozoal drug and a protein synthesis inhibitor. It is a member of tetracyclines and a tertiary alpha-hydroxy ketone.
SMILES: COC1=CC2=C(C=C1)[C@@H]3[C@](CO2)(C4=CC5=C(C=C4O3)OCO5)O
The molecule is a member of the class of pterocarpans that is the 3-O-methyl ether of (+)-6a-hydroxymaackiain (the 6aR,12aR stereoisomer). A phytoalexin found in pods of garden peas (Pisum sativum) and other plants of the pea family, including Tephrosia candida. It has a role as a phytoalexin and a plant metabolite. It is a member of pterocarpans, a tertiary alcohol and an aromatic ether. It derives from a (+)-6a-hydroxymaackiain.
SMILES: CC1=C(C(=C(C=C1)O)O)CC[C@H]2[C@@H]3CCC(=O)[C@]3(CCC2=O)C
The molecule is a seco-androstane that is 9,10-secoandrostane which is substituted by oxo groups at positions 9 and 17 and in which the A-ring is aromatic and bears hydroxy groups at positions 3 and 4.
SMILES: CC(=O)/C=C/C1=CC=C(C=C1)O
The molecule is an enone in which a 4-hydroxyphenyl group is attached to the beta-carbon atom of but-3-en-2-one. It is a member of phenols and an enone.
SMILES: C1=CC(=CC=C1/C=C\\C(=O)O)[O-]
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of cis-4-coumaric acid; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate base of a cis-4-coumaric acid.
SMILES: CC(=O)OP(=O)(O)O
The molecule is an acyl monophosphate in which the acyl group specified is acetyl. It has a role as an Escherichia coli metabolite, a human metabolite and a mouse metabolite. It is a conjugate acid of an acetyl phosphate(1-).
SMILES: C[N+]1=C2C=C(C=CC2=CC3=C1C=C(C=C3)N)N.[Cl-]
The molecule is the 10-methochloride salt of 3,6-diaminoacridine. Note that a mixture of this compound with 3,6-diaminoacridine (proflavine) is known as acriflavine or neutral acriflavine. It has a role as an antibacterial agent, an antiseptic drug, a carcinogenic agent, an intercalator and a histological dye. It contains a 3,6-diamino-10-methylacridinium.
SMILES: C1=CC2=C(C=C1N)SC3=CC(=[NH2+])C=CC3=N2.[Cl-]
The molecule is an organic chloride salt composed of 3,7-diaminophenothiazin-5-ium and chloride ions in a 1:1 ratio. A strongly metachromatic dye, useful for the staining of acid mucopolysaccharides. It is also a common nuclear stain and can be used for the demonstration of Nissl substance in nerve cells of the CNS. It has a role as a histological dye and a fluorochrome. It contains a thionine cation.
SMILES: C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N[C@@H](CC7=CC=CC=C7)C(=O)O)N
The molecule is an oligopeptide composed of L-alanine, L-arginine, glycine, L-tyrosine, L-serine, L-serine, L-phenylalanine, L-arginine, L-tyrosine, L-trytophan, L-phenylalanine and L-phenylalanine joined in sequence by peptide linkages.
SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N.OS(=O)(=O)O
The molecule is an aminoglycoside sulfate salt. It has a role as an antibacterial drug. It contains a kanamycin A.
SMILES: C[C@H]([C@@H]1[C@@H]([C@@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
The molecule is a quercetin O-glycoside that is quercetin attached to a alpha-D-rhamnofuranosyl moiety at position 3 via a glycosidic linkage. It has a role as a metabolite. It is an alpha-D-rhamnofuranoside, a monosaccharide derivative, a tetrahydroxyflavone and a quercetin O-glycoside.
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCC(=O)O)O
The molecule is an alpha,omega dicarboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of dodecanedioic acid. It derives from a dodecanedioic acid. It is a conjugate acid of a dodecanedioyl-CoA(5-).
SMILES: C1=CC=C(C=C1)C(=O)C2=CC=CC(=C2N)CC(=O)[O-]
The molecule is an oxo monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of amfenac. The major species at pH 7.3. It is a conjugate base of an amfenac.
SMILES: C(CC(CN)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H](C(=O)O)N
The molecule is an O-glycosyl amino acid that is L-lysine in which one of the methylene hydrogens at position 5 has been replaced by an (alpha-D-glucopyranosyl-(1->2)-beta-D-galactopyranosyl)oxy group. It has a role as a marine metabolite. It is an O-glycosyl amino acid, a L-lysine derivative and a glycosylgalactose derivative. It derives from an alpha-D-Glcp-(1->2)-beta-D-Galp.
SMILES: CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCC[C@H](C[C@@H]([C@H](C)[NH3+])O)O)O)OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-]
The molecule is a tetracarboxylic acid anion resulting from the protonation of the amino group and the deprotonation of all four carboxy groups of fumonisin B1. This is the major species at pH 7.3. It is an ammonium ion derivative and a tetracarboxylic acid anion. It is a conjugate base of a fumonisin B1.
SMILES: CN(C)CCC[C@]1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F.Br
The molecule is a 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrobromide resulting from the reaction of equimolar amounts of (R)-citalopram and hydrogen bromide. It is an enantiomer of an escitalopram hydrobromide.
SMILES: C[C@@H]1[C@H](C[C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)OC)N)O)O
The molecule is an amino disaccharide consisting of beta-D-galactosamine having a beta-D-tyvelosyl residue attached at the 3-position and with the anomeric hydroxy group replaced by methoxy. It has a role as an epitope. It is an amino disaccharide and a methyl glycoside.
SMILES: CC(C=O)OC(C)C(=O)O
The molecule is an oxo carboxylic acid that is propanal substituted by a carboxyethoxy group at position 2. It has a role as a metabolite. It is an oxo carboxylic acid, an ether and an aldehyde.
SMILES: C[C@@H]1CC[C@H](C2=CC[C@H](C[C@]12C)C(=C)C)O
The molecule is an eremophilane sesquiterpenoid that is (+)-5-epi-aristolochene carrying an additional 1beta-hydroxy substituent. It is an eremophilane sesquiterpenoid and a secondary allylic alcohol. It derives from a (+)-5-epi-aristolochene.
SMILES: CC(C)[C@@H](CC(=O)O)N
The molecule is the (3R)-beta-isomer of leucine. It is an enantiomer of a (3S)-beta-leucine. It is a tautomer of a (3R)-beta-leucine zwitterion.
SMILES: COC(=O)C1=C2C(=NC=N1)N=CN2
The molecule is a methyl ester that is purine bearing a methoxycarbonyl substituent at position 6. It is a member of purines and a methyl ester.
SMILES: C#CCC=O
The molecule is a butynal which has a monosubstituted triple bond. It has a role as a mouse metabolite. It is a terminal acetylenic compound, an alpha-CH2-containing aldehyde and a butynal.
SMILES: C(CC(=O)[O-])C1C(=O)NC(=O)N1
The molecule is a monocarboxylic acid anion that is the conjugate base of hydantoin-5-propionic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a mouse metabolite. It is a conjugate base of a hydantoin-5-propionic acid.
SMILES: C1=CN(C(=N1)[N+](=O)[O-])CC(=O)NCCO
The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2-nitro-1H-imidazol-1-yl)acetic acid with the amino group of ethanolamine. Used as a radiosensitising agent for hypoxic tumour cells. It has a role as an antineoplastic agent, a prodrug, an alkylating agent and a radiosensitizing agent. It is a member of imidazoles, a C-nitro compound and a monocarboxylic acid amide. It derives from an ethanolamine.
SMILES: CCCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O
The molecule is a monocarboxylic acid amide that is tetradecanamide substituted by an oxo group at position 3 and a (3S)-2-oxotetrahydrofuran-3-yl group at the N atom. It is a gamma-lactone, a member of furans and a monocarboxylic acid amide.
SMILES: C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CO)(C)C
The molecule is a drimane-type sesquiterpenoid orginally isolated from the liverwort Diplophyllum albicans. It exhibits fish antifeedant, antifungal and antineoplastic activities. It has a role as an antifungal agent, a plant metabolite, an antineoplastic agent, a fungal metabolite, a mammalian metabolite, an antifeedant and a marine metabolite. It is a sesquiterpenoid, a primary alcohol, a homoallylic alcohol and a carbobicyclic compound. It derives from a hydride of a drimane.
SMILES: C[C@@]12[C@](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)OC)O
The molecule is a organic heterooctacyclic compound that is a potent inhibitor of protein kinase C and is isolated from Nocardiopsis sp K-252a It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor, an antimicrobial agent, a tropomyosin-related kinase B receptor antagonist and a bacterial metabolite. It is an organic heterooctacyclic compound, a bridged compound, a gamma-lactam and a methyl ester.
SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
The molecule is a glycosyloxyflavone that is kaempferol substituted by a 2-O-beta-D-glucopyranosyl-beta-D-galactopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a glycosyloxyflavone, a trihydroxyflavone and a disaccharide derivative. It derives from a kaempferol.
SMILES: COC1=CC=CC(=C1OC)/C=C/C2=CC(=CC(=C2)OC)O
The molecule is a stilbenoid that is trans-stilbene substituted by a hydroxy group at position 3 and methoxy groups at positions 2', 3' and 5. Isolated from Pholidota yunnanensis, it exhibits inhibitory effects on production of nitric oxide. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of methoxybenzenes, a stilbenoid and a member of phenols.
SMILES: C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC(=C(C=C4)O)O
The molecule is a beta-D-glucosiduronic acid that is the 7-O-glucuronide of (2S)-eriodictyol. Isolated from the flowers of Chrysanthemum indicum, it exhibits inhibitory activity for rat lens aldose reductase. It has a role as a metabolite and an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a beta-D-glucosiduronic acid, a member of 3'-hydroxyflavanones, a trihydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from an eriodictyol.
SMILES: C[C@H]1CC[C@@]2(CC(=O)NC(=N2)N)[C@H](C1)C
The molecule is an azaspiro compound resulting from the spiro-fusion of 2-imino-1,3-diazinan-4-one at position 6 with 1,3-dimethylcyclohexane. It is a marine metabolite isolated from Vietnamese pufferfish Tetraodon biocellatus and a potential intermediate in the biosynthetic pathway leading to the synthesis of tetrodotoxin. It has a role as an animal metabolite and a marine metabolite. It is an azaspiro compound and an organic heterobicyclic compound.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
The molecule is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are stearoyl and 7Z,10Z,13Z,16Z-docosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid and an octadecanoic acid.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)O
The molecule is an amino disaccharide (1,4'-bisphosphorylated glucosamine disaccharide) corresponding to the carbohydrate portion of E. coli J-5 lipid A. It is an amino disaccharide and an oligosaccharide phosphate.
SMILES: C1=CC(=C(C=C1CCN)O)O
The molecule is catechol in which the hydrogen at position 4 is substituted by a 2-aminoethyl group. It has a role as a cardiotonic drug, a beta-adrenergic agonist, a dopaminergic agent, a sympathomimetic agent, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate base of a dopaminium(1+).