jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC1=C(C(CCC1)(C)C)/C=C/C(=C\\C=C\\C(=C\\CO)\\C)/C
The molecule is a retinol in which the double bond at position 9 has cis configuration, whilst the remaining acyclic double bonds have trans configuration.
SMILES: C1=CC(=CN=C1)C(=O)[O-]
The molecule is a pyridinemonocarboxylate that is the conjugate base of nicotinic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a nicotinic acid.
SMILES: C[C@@]1([C@@H]2C[C@@H]3CC[C@]2(CC3=C)C=CC1=O)CCC(=O)NC4=C(C=CC(=C4O)C(=O)O)O
The molecule is a monocarboxylic acid amide obtained by the formal condensation of the amino group of 3-amino-2,4-dihydroxybenzoic acid with the carboxy group of the polycyclic cage component. It is an antibiotic isolated from Streptomyces platensis and exhibits inhibitory activity against fatty acid synthase. It has a role as an antibacterial agent, an antimicrobial agent, an EC 2.3.1.85 (fatty acid synthase) inhibitor and a bacterial metabolite. It is a cyclic ketone, a polycyclic cage, a dihydroxybenzoic acid, a monocarboxylic acid amide and an aromatic amide.
SMILES: C1=C(C=C(C2=C1C(=O)C(=O)C(=C2O)C3=C(C=C(C4=C3C(=O)C(=O)C=C4O)O)O)O)O
The molecule is a ring assembly compound consisting of two flaviolin units joined by a 3,8'-linkage. It derives from a flaviolin. It is a conjugate acid of a 3,8'-biflaviolin 2,2'-diolate.
SMILES: C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N[C@@H](CC(=O)O)C(=O)O
The molecule is a 1-(phosphoribosyl)imidazolecarboxamide resulting from the formal condesation of the darboxy group of 5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid with the amino group of L-aspartic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a succinic acid. It is a conjugate acid of a SAICAR(4-).
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is an all-trans-polyprenyl diphosphate(3-) arising from deprotonation of the diphosphate OH groups of all-trans-tridecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an all-trans-tridecaprenyl diphosphate.
SMILES: C1=CC=C2C(C3=C(C(C2=C1)O)C(=CC(=C3N)S(=O)(=O)O)NC4=CC(=C(C=C4)S(=O)(=O)O)NC5=NC(=NC(=N5)NC6=CC(=CC=C6)S(=O)(=O)O)Cl)O
The molecule is an anthracene that consists of 9,10-dihydroxy-9,10-dihydroanthracene carrying amino, sulfo and [3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino substituents at positions 1, 2 and 4 respectively. It has a role as a dye. It is a member of anthracenes, a diamino-1,3,5-triazine, a chloro-1,3,5-triazine and an arenesulfonic acid. It is a conjugate acid of a Reactive Blue 5 quinol form(3-).
SMILES: CSC[C@@H]1[C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@@H](O3)O[C@H]4[C@@H]([C@H](O[C@@H]4O[C@@H]5[C@H](O[C@@H]([C@H]5O)OC[C@@H]6[C@H]([C@@H](C(O6)O)O)O)CO[C@@H]7[C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@H]([C@@H]([C@H](O8)CO)O)O)CO)O)O)O)CO)O)O
The molecule is a branched octasaccharide derivative comprising one 5-deoxy-5-(methylsulfanyl)xylofuranose, one mannopyranose and six D-arabinofuranose units, in an assembly consisting of two of the arabinose residues linked alpha(1->5), with 5-deoxy-5-(methylsulfanyl)-beta-xylofuranosyl-(1->4)-alpha-mannosyl-(1->5)-beta-arabinosyl-(1->2)-alpha-arabinosyl and beta-arabinosyl-(1->2)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue.
SMILES: CCCCC/C=C\\C/C=C\\[C@@H](CC[C@H](CCCC(=O)O)O)O
The molecule is a dihydroxy monocarboxylic acid that is the (5S,8R)-dihydroxy derivative of linoleic acid. It is an octadecanoid and a dihydroxy monocarboxylic acid. It derives from a linoleic acid. It is a conjugate acid of a 5(S),8(R)-DiHODE(1-).
SMILES: CC1=CC(=C2C(=CC3=C(C(=O)C=C(C3=C2O)O)C4=C5C=C6C(=C(C=C(O6)C)O)C(=C5C(=CC4=O)O)O)O1)O
The molecule is a binaphthopyran resulting from the formal oxidative coupling at position 9 of two molecules of 5,6,8-trihydroxy-2-methyl-4H-naphtho[2,3-b]pyran-4-one. It has a role as an Aspergillus metabolite. It is a benzochromenone, a member of phenols, a naphtho-gamma-pyrone and a binaphthopyran. It is a conjugate acid of an ustilaginoidin A(2-).
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
The molecule is a steroid glucosiduronic acid that consists of 17beta-estradiol having a beta-glucuronyl residue attached at position 3 via a glycosidic linkage. It has a role as a human metabolite and a mouse metabolite. It is a 17beta-hydroxy steroid, a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from a 17beta-estradiol. It is a conjugate acid of a 17beta-estradiol 3-O-(beta-D-glucuronide)(1-).
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O)O)NC(=O)C)OCCCCCN)CO)O)O)O
The molecule is a branched hexasaccharide derivative consisting of a linear pentasaccharide unit of beta-D-galactose, alpha-D-galactose, beta-L-rhamnose, beta-D-glucose and N-acetyl-beta-D-galactosamine residues linked sequentially (1->2), (1->3), (1->4) and (1->3), to the N-acetylgalactosamine residue of which is also linked (1->4) an alpha-L-rhamnosyl residue, the whole linked glycosidically to a 5-aminopentyl group. It is a glycoside and a hexasaccharide derivative.
SMILES: COC(=O)[C@@H]([C@H]1CCCCN1)C2=CC=CC=C2
The molecule is a methyl phenyl(piperidin-2-yl)acetate in which both stereocentres have R configuration. It is the active enantiomer in the racemic drug methylphenidate. It has a role as an adrenergic agent. It is an enantiomer of a methyl (S)-phenyl[(S)-piperidin-2-yl]acetate.
SMILES: CC(=O)N[C@@H](CO)C(=O)O
The molecule is an N-acetyl-L-amino acid in which the amino acid specified is L-serine. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is an acetyl-L-serine and a N-acetyl-L-amino acid.
SMILES: CC1=C2C=CN=CC2=C(C3=C1NC4=C3C=C(C=C4)O)C
The molecule 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.
SMILES: CC(C(=O)O)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C
The molecule is an O-acylcarnitine having methylmalonyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine. It is a conjugate acid of an O-methylmalonylcarnitine(1-).
SMILES: CCN1CCN(CC1)C2=CC=C(C=C2)NC3=CC(=NC=N3)N(C)C(=O)NC4=C(C(=CC(=C4Cl)OC)OC)Cl
The molecule is a member of the class of phenylureas that is urea in which a hydrogen attached to one of the nitrogens is replaced by a 2,6-dichloro-3,5-dimethoxyphenyl group, while the hydrogens attached to the other nitrogen are replaced by a methyl group and a 6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl group. It is a potent and selective fibroblast growth factor receptor inhibitor. It has a role as a fibroblast growth factor receptor antagonist and an antineoplastic agent. It is an aminopyrimidine, a N-arylpiperazine, a N-alkylpiperazine, a dichlorobenzene and a member of phenylureas.
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)O[C@H](CO)C(=O)O)O)O)O)O)O)O)O
The molecule is a glycoside consisting of D-glyceric acid having an alpha-D-glucosyl-(1->6)-alpha-D-glucosyl residue attached at position 2 via a glycosidic linkage. It is a 3-hydroxy carboxylic acid, a disaccharide derivative and a glycoside. It derives from a D-glyceric acid. It is a conjugate acid of a 2-O-[alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glycerate.
SMILES: CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)OC(=O)NC(=O)CCl)OC)C
The molecule is a carbamate ester that is fumagillol in which the hydroxy group has been converted to the corresponding N-(chloroacetyl)carbamate derivative. It has a role as a methionine aminopeptidase 2 inhibitor, a retinoic acid receptor alpha antagonist, an angiogenesis inhibitor, an antineoplastic agent and an EC 1.5.1.3 (dihydrofolate reductase) inhibitor. It is a carbamate ester, a sesquiterpenoid, an organochlorine compound, a semisynthetic derivative and a spiro-epoxide. It derives from a fumagillol.
SMILES: C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CC=C3I
The molecule is an N-sulfonyldiazepane resullting from the formal condensation of 5-iodo-1-naphthylsulfonic acid with one of the nitrogens of 1,4-diazepane. It is a selective inhibitor of myosin light chain kinase (EC 2.7.11.18). It has a role as an EC 2.7.11.18 (myosin-light-chain kinase) inhibitor. It is an organoiodine compound and a N-sulfonyldiazepane.
SMILES: CC(C)N1C2=CC=CC=C2C(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C3=CC=C(C=C3)F
The molecule is a (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid diastereoisomer in which the stereocentres beta- and delta- to the carboxy group have R and S configuration, respectively. The drug fluvastatin is an equimolar mixture of this compound and its enantiomer. It is a (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid and a statin (synthetic). It is a conjugate acid of a (3R,5S)-fluvastatin(1-). It is an enantiomer of a (3S,5R)-fluvastatin.
SMILES: C12=NC(=O)NC1(C(=O)NC(=O)N2)O
The molecule is an oxopurine that is 5,7-dihydro-1H-purine-2,6,8(9H)-trione in which the hydrogen at position 5 is substituted by a hydroxy group. It has a role as a human metabolite and a mouse metabolite. It derives from a 5,7-dihydro-1H-purine-2,6,8(9H)-trione. It is a conjugate acid of a 5-hydroxyisouric acid anion.
SMILES: C1=COC(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-]
The molecule is an oxazoline derivative having an oxo group at the 2-position and an N-{[(5-nitro-2-furyl)methylene]amino} substituent. It has a role as an epitope. It is a member of furans, a C-nitro compound and an oxazoline.
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)O)O)O)O)O)O)O
The molecule is a disaccharide formed between beta-D-galactose and D-gluconic acid. It has a role as an antioxidant. It derives from a lactose. It is a conjugate acid of a lactobionate.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCCN)CO)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
The molecule 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 beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-Glcp-yl group.
SMILES: CC(C)CCON=O
The molecule is a nitrite ester having isopentyl as the alkyl group. It has a role as a vasodilator agent and an antihypertensive agent. It derives from an isoamylol.
SMILES: COC1=C(C=C2C(=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)O)O
The molecule is a member of the class of pterocarpans that is (6aR,11aR)-3,9-dihydroxypterocarpan in which the hydrogen at position 8 has been replaced by a methoxy group. It is a member of pterocarpans, an organic heterotetracyclic compound and an aromatic ether. It derives from a (6aR,11aR)-3,9-dihydroxypterocarpan.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C=C\\C(CCCC(=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)O
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 5-hydroxy-(6E,8Z,11Z,14Z)-icosatetraenoic acid. It is a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a 5-HETE. It is a conjugate acid of a 5-hydroxy-(6E,8Z,11Z,14Z)-icosatetraenoyl-CoA(4-).
SMILES: C[C@@H](CONC(=O)C1=C(C2=CN=CC(=C2O1)F)NC3=C(C=C(C=C3)I)F)O
The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 7-fluoro-3-[(2-fluoro-4-iodophenyl)amino]furo[3,2-c]pyridine-2-carboxylic acid with the amino group of (2S)-1-(aminooxy)propan-2-ol. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an antineoplastic agent. It is a furopyridine, an organofluorine compound, an organoiodine compound, an aromatic amine, a secondary amino compound, a secondary alcohol and a monocarboxylic acid amide.
SMILES: C1=CC=C(C=C1)SC2=CC=C(C=C2)CO[C@H](CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl.[N+](=O)(O)[O-]
The molecule is an organic nitrate salt obtained by reaction of equimolar amounts of (S)-fenticonazole and nitric acid. It contains a (S)-fenticonazole(1+). It is an enantiomer of a (R)-fenticonazole nitrate.
SMILES: CCCCCCCC/C=C\\C=C\\CC(=O)O
The molecule is a long-chain polyunsaturated fatty acid that is tetradecanoic acid containing two double bonds at positions 3 and 5 (the 3E,5Z-geoisomer). It is a long-chain fatty acid, a polyunsaturated fatty acid, a straight-chain fatty acid and a fatty acid 14:2. It is a conjugate acid of a (3E,5Z)-tetradecadienoate.
SMILES: O.O.O=[Al]O[Si](=O)O[Si](=O)O[Al]=O
The molecule is a mixture consisting principally of the mineral kaolinite and containing varying amounts of other minerals such as muscovite, quartz, feldspar, and anatase. Also known as china clay, kaolin is a soft white clay that is an essential ingredient in the manufacture of china and porcelain and is widely used in the making of paper, rubber, paint, drying agents, and many other products. It has a role as an excipient and an antidiarrhoeal drug. It contains a kaolinite.
SMILES: C1=C(NC=N1)CC(C(=O)O)N
The molecule is an alpha-amino acid that is propanoic acid bearing an amino substituent at position 2 and a 1H-imidazol-4-yl group at position 3. It has a role as a metabolite. It is an alpha-amino acid, a member of imidazoles, an aromatic amino acid and a polar amino acid. It contains a 1H-imidazol-4-ylmethyl group. It is a conjugate base of a histidinium(1+). It is a conjugate acid of a histidinate(1-).
SMILES: C(#N)[S-]
The molecule is a pseudohalide anion obtained by deprotonation of the thiol group of thiocyanic acid. It has a role as a human metabolite. It is a pseudohalide anion and a sulfur molecular entity. It is a conjugate base of an isothiocyanic acid and a thiocyanic acid.
SMILES: CC1=C(C(=NC1C=C)/C=C\\2/C(=C(/C(=C/C3=C(C(=C(N3)/C=C\\4/C(=C(C=N4)C=C)C)C)CCC(=O)O)/N2)CCC(=O)O)C)C=C
The molecule is a linear tetrapyrrole obtained by degradation of heme by an enzyme isolated from Escherichia coli O157:H7. It is a linear tetrapyrrole and a dicarboxylic acid. It is a tautomer of an anaerobilin dizwitterion.
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule 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-dihydroxybenzoate.
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)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O)O
The molecule is a trisaccharide consisting of a beta-D-galactopyranose residue and two alpha-D-glucopyranose residues joined in sequence by (1->6) and (1->1) glycosidic bonds. It derives from an alpha,alpha-trehalose and an alpha-allolactose.
SMILES: C(C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCO)CC(=O)O
The molecule is a HEPE obtained by hydroxylation at position 20 of all-cis-5,8,11,14,17-icosapentaenoic acid. It is a HEPE and a homoallylic alcohol. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a 20-HEPE(1-).
SMILES: COC1=CC=C(C=C1)CCNC(=O)/C=C/C2=CC=CC=C2
The molecule is a member of the class of cinnamamides that is trans-cinnamamide substituted by a 2-(4-methoxyphenyl)ethyl group at the nitrogen atom. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of cinnamamides, a monomethoxybenzene and a secondary carboxamide. It derives from a trans-cinnamamide.
SMILES: C[C@@H](C1=CC=C(C=C1)CC(C)C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O
The molecule is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of (2S)-ibuprofenoyl-CoA; major species at pH 7.3.
SMILES: CC1(CCCC(=C1)O)C
The molecule is a alicyclic compound that is 3,3-dimethylcyclohex-1-ene carrying a single hydroxy group at position 1. It is an enol and an alicyclic compound.
SMILES: CN1CC[C@@]23[C@@H]4[C@@H]5[C@H](CC(=O)N4C6=CC=CC=C62)OCC=C(C1)[C@@]5(CC3=O)O
The molecule is a monoterpenoid indole alkaloid with formula C22H24N2O4, originallly isolated from the leaves of Strychnos icaja. It has a role as a plant metabolite. It is a delta-lactam, a cyclic ketone, a monoterpenoid indole alkaloid, an organic heterohexacyclic compound, a tertiary amino compound and a secondary alcohol.
SMILES: COC1=C(C=CC(=C1)CC(=O)O)O
The molecule is a monocarboxylic acid that is the 3-O-methyl ether of (3,4-dihydroxyphenyl)acetic acid. It is a catecholamine metabolite. It has a role as a human metabolite and a mouse metabolite. It is a member of guaiacols and a monocarboxylic acid. It derives from a (3,4-dihydroxyphenyl)acetic acid. It is a conjugate acid of a homovanillate.
SMILES: CCC(=O)O[C@@H]1[C@@H]2[C@@]34CO[C@]2([C@H]([C@@H]([C@@H]3[C@]5(CC(=O)C(=C([C@@H]5C[C@H]4OC1=O)C)OC(=O)CC)C)O)O)C(=O)OC
The molecule is a quassinoid that is the 3,15-di-O-propionyl derivative of bruceolide. It has been isolated from Brucea javanica and Brucea sumatrana. It has a role as a plant metabolite. It is a delta-lactone, a cyclic ether, an enol, an enone, a methyl ester, an organic heteropentacyclic compound, a propanoate ester, a quassinoid and a diol. It derives from a bruceolide.
SMILES: CC[C@]12C[C@@]([C@H]3[C@@]4([C@H]1[NH+](CC4)CC=C2)C5=C(N3)C=C(C=C5)OC)(C(=O)OC)O
The molecule is an indole alkaloid cation that is the conjugate acid of 3-hydroxy-16-methoxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino function; major species at pH 7.3. It is a conjugate acid of a 3-hydroxy-16-methoxy-2,3-dihydrotabersonine.
SMILES: C1C([NH2+]CC1=O)C(=O)[O-]
The molecule is an amino acid zwitterion obtained from 4-oxoproline by transfer of a proton from the alpha-carboxy group to the amino group; major species at pH 7.3. It is a tautomer of a 4-oxoproline.
SMILES: C(CS)C(C(=O)[O-])N
The molecule is an alpha-amino acid anion that is the conjugate base of homocysteine, obtained by deprotonation of the carboxy group. It has a role as a fundamental metabolite. It is a conjugate base of a homocysteine.
SMILES: CCCCCCCCCCCCC/C=C/[C@@H]([C@@H](CO)N)O
The molecule is a (2R,3S)-2-aminooctadec-4-ene-1,3-diol in which the double bond has E geochemistry. It is a conjugate base of a L-erythro-sphingosine(1+). It is an enantiomer of a sphingosine.
SMILES: CSCCCCC[C@@H](C(=O)[O-])N(O)O
The molecule is an N,N-dihydroxy-L-polyhomomethioninate that is the conjugate base of N,N-dihydroxy-L-trihomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N,N-dihydroxy-L-polyhomomethioninate and a N,N-dihydroxytrihomomethioninate. It is a conjugate base of a N,N-dihydroxy-L-trihomomethionine.
SMILES: CC(=NCC1=CC=CC(=C1)CN)N
The molecule is an aralkylamine that is Nbenzylacetamidine substituted at position 3 on the benzene ring by an aminomethyl group. An inhibitor of nitric oxide synthase. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a carboxamidine, an aralkylamine and a primary amino compound.
SMILES: CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OC[C@H](CO)O
The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) obtained by deprotonation of the phosphate group of 1-oleoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol); major species at pH 7.3. It is a conjugate base of a 1-oleoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol).
SMILES: CN1C2=C(C(=CC=C2)O)NC3=CC=CC=C31
The molecule is an iminium betaine that is 5-methylphenazin-5-ium which is substituted at position 1 by an oxidanidyl group. An antibiotic pigment produced by Pseudomonas aeruginosa. It has a role as an antibacterial agent, a biological pigment, a bacterial metabolite and a virulence factor. It is a member of phenazines and an iminium betaine. It is a conjugate base of a pyocyanine(1+).
SMILES: CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)O[C@@]4(O3)[C@@H]([C@H]([C@H]([C@H](O4)C(CO)N)O)O)O)O)N
The molecule is an aminoglycoside phosphate and an ortho ester. It derives from a hygromycin B. It is a conjugate base of a 4-O-phosphohygromycin B(1+).
SMILES: CC12C3C(C1N(C(=O)NC2=O)[C@H]4C[C@@H]([C@H](O4)CO)O)N(C(=O)N=C3N)[C@H]5C[C@@H]([C@H](O5)CO)O
The molecule is a nucleoside analogue obtained by formal cyclodimerisation of 2'-deoxycytidine and thymidine. It has a role as a Mycoplasma genitalium metabolite. It is a cyclobutadipyrimidine and a nucleoside analogue.
SMILES: CCN(CC)CC1=CC(=C(C(=C1)C)N(CC2=CC=CC=C2)S(=O)(=O)C3=CC=C(C=C3)OC)C(=O)NO
The molecule is a hydroxamic acid that is N-hydroxy-3-methylbenzamide in which the the hydrogens at positions 2 and 5 have been replaced by benzyl[(4-methoxyphenyl)sulfonyl]amino and (diethylamino)methyl groups, respectively. It is a cell-permeable, potent, selective, and reversible inhibitor of matrix metallopeptidase-9 (MMP-9, EC 3.4.24.35). It has a role as an EC 3.4.24.35 (gelatinase B) inhibitor. It is a hydroxamic acid, a tertiary amino compound, a sulfonamide and an aromatic ether.
SMILES: CNCC(C1=CC=C(C=C1)O)O
The molecule is a phenethylamine alkaloid that is 4-(2-aminoethyl)phenol substituted by a hydroxy group at position 1 and a methyl group at the amino nitrogen. It has a role as a plant metabolite and an alpha-adrenergic agonist. It is a phenethylamine alkaloid, a member of phenols and a member of ethanolamines. It is a conjugate base of a synephrinium.
SMILES: C1CC2=C(C=C(C=C2OC1C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O
The molecule is a gallate ester obtained by the formal condensation of gallic acid with the hydroxy group at position 7 of 3',4',5',5,7-pentahydroxyflavan. Isolated from the leaves of Pithecellobium clypearia, it exhibits antiviral activity. It has a role as a metabolite and an antiviral agent. It is a gallate ester and a tetrahydroxyflavan. It derives from a flavan.
SMILES: C1C=C[C@H]([C@H]2C1=NC3=C(N2)CC=C[C@H]3C(=O)O)C(=O)O
The molecule is a member of the class of phenazines that is 1,4,5,5a,6,9-hexahydrophenazine substituted at positions 1 and 6 by carboxy groups (the 1R,5aS,6R-diastereomer). It has a role as a bacterial metabolite. It is a member of phenazines and an amino dicarboxylic acid. It is a conjugate acid of a (1R,5aS,6R)-1,4,5,5a,6,9-hexahydrophenazine-1,6-dicarboxylate.
SMILES: CCNC1=NC(=NC(=N1)N)Cl
The molecule is a diamino-1,3,5-triazine that is N-ethyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It has a role as a bacterial xenobiotic metabolite and a marine xenobiotic metabolite. It is a chloro-1,3,5-triazine and a diamino-1,3,5-triazine. It derives from a 6-chloro-1,3,5-triazine-2,4-diamine.