mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCC/C=C/C=C/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</smiles> is a trans,trans-2,3,4,5-tetradehydroacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of trans,trans-octa-2,4-dienoyl-CoA; major species at pH 7.3. It is a 6-saturated-trans,trans-2,4-dienoyl-CoA(4-) and an acyl-CoA(4-). It is a conjugate base of a trans,trans-octa-2,4-dienoyl-CoA.
The molecule <smiles>OC(=O)C1=CCCC=C1</smiles> is cyclohexa-1,5-diene-1-carboxylic acid. It is also related to or classified as cyclohexadienecarboxylic acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc12</smiles> is A member of the class of adenosines that is adenosine in which the hydroxy group at position 2' is replaced by a methoxy group. It has been isolated from the mycelia of Cordyceps sinensis. It has the role of fungal metabolite. Its functional parent is adenosine.  It is also related to or classified as ether . It is also related to or classified as adenosines.
The molecule <smiles>CN1CCN(CC1)C2=NC3=C(C=CC(=C3)C(F)(F)F)N4C2=CC=C4</smiles> is a pyrroloquinoxaline that is pyrrolo[1,2-a]quinoxaline bearing additional 4-methylpiperazin-1-yl and trifluoromethyl substituents at positions 4 and 7 respectively. A 5-hydroxytryptamine receptor 1B (5-HT1B) full agonist, 10-fold selective over 5-HT1A and 1000-fold selective over 5-HT2C receptors. Centrally active following systemic administration. It has a role as a serotonergic agonist. It is a N-arylpiperazine, an organofluorine compound and a pyrroloquinoxaline.
The molecule <smiles>CC1=CC(=O)[C@]2([C@@H]([C@@H]1OC(=O)C)O2)C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C</smiles> is a class I yanuthone that is 5,6-epoxy-cyclohex-2-en-1-one which is substituted at positions 3, 4, and 6 by methyl, acetoxy, and trans,trans-farnesyl groups, respectively (the R,R,R stereoisomer). Isolated from the filamentous fungus Aspergillus niger, it shows antifungal activity towards the pathogenic yeast Candida albicans (IC50 = 17.5 +-3.9 muM). It has a role as an Aspergillus metabolite and an antifungal agent. It is an acetate ester and a class I yanuthone. It derives from a (2-trans,6-trans)-farnesol and a 7-deacetoxyyanuthone A.
The molecule <smiles>C1CN2C=C(COC[C@H](NC(=O)[C@H]1CC3=CC=CC=C3)C4=CC=CC=C4)N=N2</smiles> is (4S,7R)-7-phenyl-4-(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)C[C@@H]1NC(=O)[C@@H]2CC[C@@H](O)N2C1=O</smiles> is A pyrrolopyrazine that is hexahydropyrrolo[1,2-a]pyrazine-1,4-dione substituted by a hydroxy group at position 6 and a 2-methylpropyl group at position 3. It has been isolated from the mycelia of Cordyceps sinensis. It has the role of fungal metabolite. It is also related to or classified as dipeptide . It is also related to or classified as pyrrolopyrazine.
The molecule <smiles>CC(C)CCCCCCCCC/C=C/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</smiles> is a trans-2,3-didehydroacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (E)-isopentadec-2-enoyl-CoA. Major species at pH 7.3. It is a conjugate base of an (E)-isopentadec-2-enoyl-CoA.
The molecule <smiles>CC1=CC(=O)CC(C1)(C)C</smiles> is a cyclic ketone, the structure of which is that of cyclohex-2-en-1-one substituted by methyl groups at positions 3, 5 and 5. It has a role as a solvent and a plant metabolite. It is a cyclic ketone and an enone.
The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC=CC=C4F</smiles> is (6S,7S,8R)-N-(2-fluorophenyl)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCC(=O)C(\C)=C\C(C)CC(C)CC(C)(O)CC</smiles> is actinopolysporin C. It has the role of metabolite. It is also related to or classified as monoterpenoid.
The molecule <smiles>[H]C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is tetraanion of formyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has the role of human metabolite. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCC)O</smiles> is an N-acylhexadecasphinganine in which the acyl group is specified as stearoyl (octadecanoyl). It is a N-acylhexadecasphinganine and a Cer(d34:0). It derives from an octadecanoic acid.
The molecule <smiles>COC(=O)C(\C)=C\C(C)CC(C)CC(C)(O)CC(C)O</smiles> is actinopolysporin B. It has the role of metabolite. It is also related to or classified as monoterpenoid.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OCCCCCC(=O)OC)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)NC=O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)NC=O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)C)NC=O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)C)NC=O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)NC=O</smiles> is a glycoside that consists of an alpha-D-mannose residue and five N-formyl-alpha-D-perosamine residues all linked sequentially (1->2) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a glycoside, a methyl ester and a hexasaccharide derivative.
The molecule <smiles>COC(=O)C(\C)=C\C(C)CC(C)CC(C)(O)C(C)O</smiles> is actinopolysporin A. It has the role of metabolite. It is also related to or classified as monoterpenoid.
The molecule <smiles>CC1=C2C=CC=C(C2=CC=C1)C(=O)O</smiles> is a member of the class of naphthoic acids that is 1-naphthoic acid substituted at position 5 by a methyl group. It has a role as a bacterial metabolite. It is a conjugate acid of a 5-methyl-1-naphthoate.
The molecule <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\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@H]([C@H]([C@H](CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyanionic polymer obtained by deprotonation of the phosphate and diphosphate groups of 4-O-({poly[3-N-acetyl-beta-D-glucosaminyl-1-D-ribitylphosphonato]}-di{[2R]-1-glycerylphosphonato})-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3. It is an organophosphate oxoanion and a polyanionic polymer.
The molecule <smiles>Oc1cc(CCc2cc(O)c(O)c(Br)c2)cc(Br)c1O</smiles> is 5,5'-(ethane-1,2-diyl)bis(3-bromobenzene-1,2-diol). It has the role of metabolite. It is also related to or classified as stilbenoid.
The molecule <smiles>COC1=CC=C(C=C1)CCC2=CC(=O)C3=CC=CC=C3O2</smiles> is a member of the class of chromones that is chromone which is substituted by a 2-(4-methoxyphenyl)ethyl group at position 2. It is found in agarwood, a fragrant resinous heartwood from trees of the genus Aquilaria. It has a role as a plant metabolite. It is a member of chromones and a monomethoxybenzene. It derives from a chromone.
The molecule <smiles>Oc1cc2CCc3cc(O)c(O)c(Br)c3-c2c(Br)c1O</smiles> is Polysiphenol. It has the role of metabolite. It is also related to or classified as phenanthrenes.
The molecule <smiles>COC1=C(C(=C(C(=C1)C2=CC=C(C=C2)O)OC)O)C3=CC(=C(C=C3)O)O</smiles> is a para-terphenyl that is the 3-hydroxy derivative of terphenyllin. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite. It is a para-terphenyl, a member of catechols and a dimethoxybenzene. It derives from a terphenyllin.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4</smiles> is LSM-38043. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COc1cc(O)c2c(c1)oc1c(O)cc(c(O)c1c2=O)-c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c2c1oc1cc(O)c(O)cc1c2=O</smiles> is A C-glycosyl compound that is the 2'-C-beta-D-glucopyranosyl derivative of 1,5,8-trihydroxy-3-methoxy-7-(1',3',6',7'-tetrahydroxy-9'-oxo-4'-xanthyl)xanthone; isolated from Swertia punicea. It has the role of metabolite. It has the role of HIV-1 reverse transcriptase inhibitor. It is also related to or classified as C-glycosyl compound, polyphenol, aromatic ether, xanthones, biaryl.
The molecule <smiles>Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1</smiles> is A purine 2'-deoxyribonucleoside 5'-triphosphate in which the 2'-deoxyribonucleoside moiety is 2'-deoxy-2-hydroxyadenosine. It is a conjugate acid of 2-hydroxy-dATP(3-). It is also related to or classified as purine 2'-deoxyribonucleoside 5'-triphosphate.
The molecule <smiles>COC1=CC=CC=C1C2CC(C=3C(=CC4=C(C3OC)OCO4)O2)O</smiles> is 2-methoxy-11-(2-methoxyphenyl)-4,6,10-trioxatricyclo[7.4.0.0,3,7]trideca-1,3(7),8-trien-13-ol. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CSC(CC(C(=O)O)N)C(=O)O</smiles> is a glutamic acid derivative with a methylsulfanyl group at position 4. It has a role as a metabolite. It is a glutamic acid derivative, a sulfur-containing amino acid, a non-proteinogenic alpha-amino acid and a methyl sulfide.
The molecule <smiles>Oc1ccc(O)c(CC([O-])=O)c1</smiles> is A dihydroxy monocarboxylic acid anion that is the conjugate base of (2,6-dihydroxyphenyl)acetic (homogentisic) acid, arising from deprotonation of the carboxy group. It has the role of plant metabolite. It has the role of human metabolite. Its functional parent is acetate. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3F</smiles> is a 1,4-benzodiazepinone that is nitrazepam substituted by a methyl group at position 1 and by a fluoro group at position 2'. It is a potent hypnotic, sedative, and amnestic drug used to treat chronic insomnia. It has a role as a sedative, a GABAA receptor agonist and an anxiolytic drug. It is a 1,4-benzodiazepinone, a C-nitro compound and a member of monofluorobenzenes.
The molecule <smiles>[K+].OC\C=C1/O[C@@H]2CC(=O)N2[C@H]1C([O-])=O</smiles> is A potassium salt having clavulanate as the counterion. It acts as a suicide inhibitor of bacterial beta-lactamase enzymes and has only weak anitbiotic activity when administered alone. However it can be used in combination with amoxicillin trihydrate (under the trade name Augmentin) for treatment of a variety of bacterial infections, where it prevents antibiotic inactivation by microbial lactamases. It has the role of antimicrobial agent. It has the role of EC 3.5.2.6 (beta-lactamase) inhibitor. It has the role of antibacterial drug. It is also related to or classified as potassium salt.
The molecule <smiles>COc1ccc([C@@H]2COc3cc(O)ccc3C2=O)c(O)c1</smiles> is A hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 7 and 2' and a methoxy group at position 4'. It has the role of metabolite. It has the role of antibacterial agent. It is also related to or classified as (3R)-2'-hydroxyisoflavanones . It is also related to or classified as methoxyisoflavanone, hydroxyisoflavanone.
The molecule <smiles>OC[C@H](COP(O)(O)=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is 2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate. It is a conjugate acid of 2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate(2-). It is also related to or classified as galactosylglycerol phosphate.
The molecule <smiles>COc1cc(O)c2c(c1)oc1c(O)cc(c(O)c1c2=O)-c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c2c1oc(cc2=O)-c1ccc(O)c(O)c1</smiles> is A ring assembly that is a dimer obtained by coupling between 1,5,8-trihydroxy-3-methoxy-9H-xanthen-9-one and C-glycosylated 5,7,3',4'-tetrahydroxyflavone. Isolated from Swertia franchetiana, it exhibits anti-HIV activity. It has the role of metabolite. It has the role of HIV-1 reverse transcriptase inhibitor. It has the role of EC 6.5.1.1 [DNA ligase (ATP)] inhibitor.  It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as C-glycosyl compound, xanthones, biaryl.
The molecule <smiles>CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC</smiles> is A mycinamicin composed of a 16-membered ring macrolactone core, an N,N-dimethylated deoxysugar desosamine and a 2-O-methylated 6-deoxysugar javose. It is also related to or classified as mycinamicin.
The molecule <smiles>C([C@@H]([C@@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O)O</smiles> is an L-idofuranose that has alpha configuration at the carbon bearing the anomeric hydroxy group. It is an enantiomer of an alpha-D-idofuranose.
The molecule <smiles>OP(=S)(O)O</smiles> is a phosphorothioic acid. It is a conjugate acid of a thiophosphate(2-). It is a tautomer of a phosphorothioic O,O,S-acid.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC(=C3)Cl)Cl)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(3,5-dichlorophenyl)-3-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[O-]C(=O)CC(C([O-])=O)C(=O)C([O-])=O</smiles> is A tricarboxylic acid trianion that is the conjugate base of oxalosuccinic acid. It has the role of fundamental metabolite. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>C1CCNCC1</smiles> is an azacycloalkane that is cyclohexane in which one of the carbons is replaced by a nitrogen. It is a metabolite of cadaverine, a polyamine found in the human intestine. It has the role of base. It has the role of reagent. It has the role of catalyst. It has the role of non-polar solvent. It has the role of protic solvent. It has the role of plant metabolite. It has the role of human metabolite.  It is also related to or classified as secondary amine . It is also related to or classified as piperidines, saturated organic heteromonocyclic parent, azacycloalkane.
The molecule <smiles>COc1cc(O)c2c(c1)oc1c(OC)ccc(O)c1c2=O</smiles> is A member of the class of xanthones that is the 5-O-methyl derivative of  bellidifolin. Isolated from Centaurium erythraea and Swertia chirayita, it exhibits hypoglycemic activity. It has the role of metabolite. It has the role of hypoglycemic agent. Its functional parent is bellidifolin. It is also related to or classified as phenols . It is also related to or classified as aromatic ether, xanthones.
The molecule <smiles>CCCCNC(=O)[C@H](CO)NC(=O)[C@H](O)c1ccccc1</smiles> is A L-serine derivative obtained by formal condensation between N-butyl-L-serinamide and (R)-2-hydroxy-2-phenylacetic acid. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as secondary alcohol . It is also related to or classified as L-serine derivative.
The molecule <smiles>COC=O</smiles> is a formate ester resulting from the formal condensation of formic acid with methanol. A low-boiling (31.5 ℃) colourless, flammable liquid, it has been used as a fumigant and larvicide for tobacco and food crops. It has a role as a polar aprotic solvent, a fumigant, an insecticide and a refrigerant. It is a formate ester, a methyl ester and a volatile organic compound. It derives from a methanol.
The molecule <smiles>O1[C@@H]([C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@@H]1O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O)CO</smiles> is A trisaccharide consisting of two beta-D-galactopyranose residues and an alpha-D-glucopyranose residue joined in sequence by (1->4) glycosidic bonds. Its functional parent is alpha-lactose. Its functional parent is beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose. It is also related to or classified as trisaccharide.
The molecule <smiles>CC1=CC(=NO1)OS(=O)(=O)O</smiles> is a heterocyclyl sulfate that is 1,2-oxazol-3-yl hydrogen sulfate substituted by a methyl group at position 5. It is a heterocyclyl sulfate and a member of isoxazoles.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CN=C4</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=[N+](C2=CC=CC=C2C(=C1[O-])C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)[O-]</smiles> is an organic cation that is the conjugate base of aurachin B, obtained by deprotonation of the 3-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
The molecule <smiles>OC(=O)CCNC(=O)c1cccn1O</smiles> is A pyrrolecarboxamide obtained by the formal condensation of 1-hydroxy-1H-pyrrole-2-carboxylic acid with the amino group of 3-aminopropanoic acid. It is isolated from the culture broth of Streptomyces sp.USF-6280 and exhibits DPPH radical scavenging activity. It has the role of metabolite. It has the role of radical scavenger. It is also related to or classified as beta-alanine derivative, monocarboxylic acid, pyrrolecarboxamide, N-hydroxypyrrole.
The molecule <smiles>CCCCNC(=O)[C@H](C)NC(=O)[C@H](O)c1ccccc1</smiles> is an alanine derivative obtained by formal condensation between N-butyl-L-alaninamide and (R)-2-hydroxy-2-phenylacetic acid. It is also related to or classified as secondary carboxamide . It is also related to or classified as secondary alcohol . It is also related to or classified as L-alanine derivative.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC(=O)C[C@@H](C(=O)O)N)CO)O)O</smiles> is an N(4)-glycosyl-L-asparagine having (beta-N-acetyl-D-glucosaminyl as the glycosyl component. It is a N(4)-glycosyl-L-asparagine and a glucosaminylamine. It is a tautomer of a N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine zwitterion.
The molecule <smiles>C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)[C@@H](C(=O)O)NC(=O)[C@H]([C@@H]([C@H](COC(=O)N)O)O)N)O)O)C(=O)O</smiles> is a member of the class of polyoxins that is isolated from the soil organism Streptomyces cacaoi var. asoensis. Polyoxorim exhibits fungicidal properties and may be used on rice, industrial grounds, golf courses and parks. It has a role as an EC 2.4.1.16 (chitin synthase) inhibitor and an antifungal agrochemical. It is a polyoxin and an antibiotic fungicide.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CCC)C)OC)C</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Cc1cc(C(=O)NCCC(O)=O)n(O)c1</smiles> is A pyrrolecarboxamide obtained by the formal condensation of 1-hydroxy-4-methyl-1H-pyrrole-2-carboxylic acid with the amino group of 3-aminopropanoic acid. It is isolated from the culture broth of Streptomyces sp.USF-6280 and exhibits DPPH radical scavenging activity. It has the role of metabolite. It has the role of radical scavenger. It is also related to or classified as beta-alanine derivative, monocarboxylic acid, pyrrolecarboxamide, N-hydroxypyrrole.
The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]([C@H]1O)N(C)C</smiles> is A dTDP-sugar having D-ravidosamine as the sugar component. Its functional parent is D-ravidosamine. It is a conjugate acid of dTDP-D-ravidosamine(1-). It is also related to or classified as dTDP-sugar .
The molecule <smiles>C(C(=O)O)NC=O</smiles> is an N-acylglycine resulting from the formal condensation of the amino group of glycine with formic acid. It is a N-formyl amino acid and a N-acylglycine.
The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])[O-])CO)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is dianion of lipid X arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is an organophosphate oxoanion and a 2,3-diacyl-alpha-D-glucosaminyl 1-phosphate. It is a conjugate base of a lipid X.
The molecule <smiles>C1C(C[C@H](C([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)(OC(=O)/C=C/C5=CC(=C(C=C5)O)O)C(=O)O</smiles> is a cinnamate ester obtained by the formal condensation of hydroxy groups at positions 1, 3, 4 and 5 of (-)-quinic acid with the carboxy group of four molecules of trans-caffeic acid respectively. It has a role as a plant metabolite. It derives from a trans-caffeic acid and a (-)-quinic acid.
The molecule <smiles>O=C1C=2OC([C@H]3C[C@H](O)C(=C[C@H]3C2C(=O)C=4C1=C(O)C=C(O)C4)CO)(C)C</smiles> is Naphthgeranine C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 24 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>OCC(O)[C@H]1OC(=C[C@@H](OC(=O)\C=C\c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O</smiles> is an alkyl caffeate ester isolated from Lophocolea heterophylla and Jungermannia subulata and has been shown to exhibit antioxidant activity. It has the role of antioxidant. It has the role of metabolite. Its functional parent is trans-caffeic acid. It is also related to or classified as beta-D-glucoside . It is also related to or classified as alkyl caffeate ester .
The molecule <smiles>CCCCNC(=O)[C@H](CS)NC(=O)[C@H](N)c1ccc(O)cc1</smiles> is A dipeptide consisting of N-butyl-L-cysteinamide having an (R)-2-amino-2-(4-hydroxyphenyl)acetyl residue attached to its alpha-amino nitrogen. It is also related to or classified as dipeptide . It is also related to or classified as L-cysteine derivative.
The molecule <smiles>C(C[NH3+])[C@H](C[C@@H](C(=O)[O-])[NH3+])O</smiles> is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of (4R)-4-hydroxy-L-lysine: major species at pH 7.3. It is an alpha-amino-acid cation and a 4-hydroxy-L-lysine(1+). It is a conjugate acid of a (4R)-4-hydroxy-L-lysine.
The molecule <smiles>C1=C(NC=N1)C[C@@H](C(=O)[O-])N</smiles> is the L-enantiomer of histidinate(1-), It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is a conjugate base of a L-histidine. It is a conjugate acid of a L-histidinate(2-). It is an enantiomer of a D-histidinate(1-).
The molecule <smiles>OC(=O)c1cc(O)ccc1O</smiles> is A dihydroxybenzoic acid having the two hydroxy groups at the 2- and 5-positions. It has the role of MALDI matrix material. It has the role of EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor. It has the role of mouse metabolite. It has the role of fungal metabolite. It has the role of human metabolite. Its functional parent is benzoic acid. It is a conjugate acid of 2,5-dihydroxybenzoate. It is also related to or classified as dihydroxybenzoic acid.
The molecule <smiles>C(C[C@H](C(=O)O)NC(=O)CC(CC(=O)O)(C(=O)O)O)CNC(=O)CC(CC(=O)O)(C(=O)O)O</smiles> is a D-ornithine derivative obtained by formal condensation of the terminal carboxy groups of two citric acid units with the two amino groups of D-ornithine. It has a role as a siderophore and a bacterial metabolite. It is a D-ornithine derivative, a pentacarboxylic acid, a tertiary alcohol and a tricarboxylic acid amide. It derives from a citric acid. It is a conjugate acid of a staphyloferrin A(5-).