mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C\C1=C/CC(C)(C)\C=C\C(=O)\C(C)=C\C(O)C1</smiles> is A sesquiterpenoid that is zerumbone substituted by a hydroxy group at position 5. Isolated from the rhizomes Zingiber zerumbet, it has been found to inhibit lipopolysaccharide-induced nitric oxide production. It has the role of metabolite. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor. Its functional parent is zerumbone.  It is also related to or classified as secondary alcohol . It is also related to or classified as sesquiterpenoid, cyclic ketone.
The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC=O</smiles> is an acyl-CoA thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxopropanoic acid. Its functional parent is 3-oxopropanoic acid. It is a conjugate acid of 3-oxopropanoyl-CoA(4-). It is also related to or classified as propanoyl-CoAs.
The molecule <smiles>[H+].[H+].[Cl-].CN(c1ccc(cc1)S([O-])(=O)=O)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCC(CC3)C(=O)ON3C(=O)CCC3=O)c3ccc(cc3oc2c1)=[N+](C)c1ccc(cc1)S([O-])(=O)=O</smiles> is QSY9 succinimidyl ester. It has the role of fluorochrome. It is also related to or classified as organic chloride salt, xanthene dye.
The molecule <smiles>CCCCCCN=C=O</smiles> is an isocyanate in which a single isocyanato substituent is located at C-1 of a hexane molecule; found to be immunogenic in guinea pigs. It has a role as an immunomodulator and an allergen.
The molecule <smiles>C=C[C@@H](CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O</smiles> is the stereoisomer of xi-progoitrin that has R at the carbon bearing the allylic hydroxy group. It has a role as a plant metabolite. It is a conjugate acid of a progoitrin(1-).
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC=NC=C3)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(pyridin-4-yl)methyl]-2-oxa-5,10-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>C1CC2=C(C1)C=C(C=C2)O</smiles> is a member of the class of phenols that is indan which has been hydroxylated at position 5. It is a member of phenols and a member of indanes.
The molecule <smiles>[H][C@@]12CC(C)(C)[C@@H](O)C[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CCC(=O)C(C)(C)[C@]3([H])CC[C@@]12C</smiles> is A pentacyclic triterpenoid that is olean-12-ene substituted by an oxo substituent at position 3 and a beta-hydroxy group at position 21. Isolated from the root barks of Hippocratea excelsa, it exhibits antigiardial activity. It has the role of metabolite. It has the role of antiprotozoal drug.  It is also related to or classified as secondary alcohol . It is also related to or classified as pentacyclic triterpenoid, cyclic ketone.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 4-methoxy-N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1C=2OC([C@H]3CC[C@@](C=C3C2C(=O)C=4C1=C(O)C(=C(O)C4)C)(O)C)(C)C</smiles> is Naphterpin A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CN[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O</smiles> is a N-methyl-L-alpha-amino acid that is the N(alpha)-methyl derivative of L-tryptophan. It has a role as an Escherichia coli metabolite. It is a L-tryptophan derivative and a N-methyl-L-alpha-amino acid. It is a tautomer of a N(alpha)-methyl-L-tryptophan zwitterion.
The molecule <smiles>C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C</smiles> is a steroid glucosiduronic acid that is 5alpha-dihydrotestosterone having a single beta-D-glucuronic acid residue attached at position 17. It has a role as a human urinary metabolite. It is a steroid glucosiduronic acid and a 3-oxo-5alpha-steroid. It derives from a 17beta-hydroxy-5alpha-androstan-3-one. It is a conjugate acid of a 5alpha-dihydrotestosterone 17-O-(beta-D-glucuronide)(1-).
The molecule <smiles>CCOC1=CC=C(C=C1)C2=C(N=NS2)C3=CC(=C(C=C3O)O)Cl</smiles> is a member of the class of thiadiazoles that is 1,2,3-thiadiazole substituted at positions 4 and 5 by 2,4-dihydroxy-4-chlorophenyl and 4-methoxyphenyl groups respectively. It has a role as a Hsp90 inhibitor. It is a member of monochlorobenzenes, an aromatic ether, a member of resorcinols and a member of thiadiazoles.
The molecule <smiles>CC(C)=CCc1c(O)ccc(C2COc3cc(O)ccc3C2=O)c1O</smiles> is A hydroxyisoflavanone that is 2,3-dihydroneobavaisoflavone with an additional hydroxy group at position 2'. Isolated from Erythrina lysistemon, it exhibits anti-HIV activity. It has the role of metabolite. It has the role of anti-HIV agent. Its functional parent is neobavaisoflavone. It is also related to or classified as hydroxyisoflavanone.
The molecule <smiles>CCCCCCCCCC(=O)[O-]</smiles> is a fatty acid anion 10:0 that is the conjugate base of decanoic acid. It has a role as a human metabolite, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a medium-chain fatty acid anion, a straight-chain saturated fatty acid anion and a fatty acid anion 10:0. It is a conjugate base of a decanoic acid.
The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O[C@@H]2OC(=C(O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](NC(=O)C)[C@@H]1O)COS(O)(=O)=O</smiles> is an aminodisaccharide that is 2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactopyranose in which the hydroxy group at position 3 has been glycosylated by an alpha-L-threo-hex-4-enopyranosiduronic acid group. It is also related to or classified as amino disaccharide, oligosaccharide sulfate.
The molecule <smiles>C1=CC=C2C(=C1)C(=NN2CC3=C(C=C(C=C3)Cl)Cl)C(=O)O</smiles> is a member of the class of indazoles that is 1H-indazole that is substituted at positions 1 and 3 by 2,4-dichlorobenzyl and carboxy groups, respectively. It has a role as an antispermatogenic agent and an antineoplastic agent. It is a member of indazoles, a dichlorobenzene and a monocarboxylic acid.
The molecule <smiles>CN1C2=CN=C3C=CC(=CC3=C2N(C1=O)C4=CC(=C(C=C4)N5CC[NH2+]CC5)C(F)(F)F)C6=CN=C(C=C6)OC</smiles> is an organic cation obtained by protonation of the secondary amino group of 8-(6-methoxypyridin-3-yl)-3-methyl-1-[4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a BGT226 free base.
The molecule <smiles>CCCC(CN1C=NC=N1)C2=C(C=C(C=C2)Cl)Cl</smiles> is a member of the classof triazoles that is 1,2,4-triazole substituted at position 1 by a 2-(2,4-dichlorophenyl)pentyl group. It is a dichlorobenzene and a member of triazoles.
The molecule <smiles>CC1=C(CO)C(=O)OC1</smiles> is A butenolide that is furan-2(5H)-one substituted by a hydroxymethyl group at position 3 and a methyl group at position 4. Isolated from an edible mushroom  Mycoleptodonoides aitchisonii, it exhibits protective activity against endoplasmic reticulum (ER) stress dependent cell death. It has the role of metabolite. It has the role of neuroprotective agent. It is also related to or classified as primary alcohol . It is also related to or classified as butenolide .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is 4,4,4-trifluoro-N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(C[N+](=O)[O-])C(=O)O</smiles> is a C-nitro compound that is propanoic acid in which one of the methyl hydrogens has been replaced by a nitro group. It has a role as a neurotoxin, an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor, an antimycobacterial drug and a mycotoxin. It derives from a propionic acid. It is a conjugate acid of a 3-nitropropanoate. It is a tautomer of a 3-aci-nitropropanoic acid.
The molecule <smiles>CC1=C(SC2=NC=NC(=C12)N[C@H]3CCN(C3)CC4=CC=CC=C4)C</smiles> is an N-(1-benzylpyrrolidin-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine in which the chiral centre has S configuration. Both enantiomers act as fatty acid synthase inhibitors, although the (S)-enantiomer was found to be more than 4 times as active as the (R)-enantiomer. It has a role as a fatty acid synthesis inhibitor and an EC 2.3.1.85 (fatty acid synthase) inhibitor. It is an enantiomer of a (R)-Fasnall.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC(=CC=C3)F</smiles> is N-[(4S,7R,8S)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@@H](Oc2cc3oc(cc(=O)c3c(O)c2O)-c2ccc(O)c(O)c2)[C@@H]1O</smiles> is A glycosyloxyflavone that is 6-hydroxyluteolin attached to a beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. Isolated from Globularia cordifolia and Globularia alypum, it exhibits antioxidant activity. It has the role of antioxidant. It has the role of metabolite. Its functional parent is luteolin. It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as glycosyloxyflavone . It is also related to or classified as disaccharide derivative.
The molecule <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](CO)O)O)O)O)O)O</smiles> is an alpha-D-glucoside consisting of D-glucitol having an alpha-D-glucosyl residue attached at the 4-position. Used as a sugar substitute. It has a role as a metabolite, a laxative and a sweetening agent. It derives from an alpha-D-glucose and a D-glucitol.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a lysophosphatidylcholine 22:6 in which the acyl group is specified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl and is located at position 2. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
The molecule <smiles>C/C=C/C=C/C=C(\\C)/C=C/C(=C/1\\C(=O)CNC1=O)/O</smiles> is a member of the class of pyrrolidin-2-ones that is pyrrolidine-2,4-dione substituted at position 3 by a deca-2,4,6,8-tetraen-1-ylidene group which in turn is substituted by a hydroxy and methyl substituents at positions 1 and 4 respectively. It is an antibiotic isolated from Penicillium sp. It has a role as an antibacterial agent and a Penicillium metabolite. It is a polyene antibiotic, an enol and a member of pyrrolidin-2-ones.
The molecule <smiles>C(=C\CCCCCCCCCC=O)\CCCC</smiles> is A hexadecenal containing a double bond at position 11 (the cis-stereoisomer). Major pheromone component detected in the whole-animal male Helicoverpa zea antennal preparations. It has the role of pheromone. It has the role of epitope. It is also related to or classified as hexadecenal.
The molecule <smiles>[H][C@]1(CC[C@]2(CO)CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCC(=O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@@]12[H])[C@@H](C)C=O</smiles> is A pentacyclic triterpenoid that is lupan-30-al with a hydroxy substituent at position 28 and an oxo group at position 3 (the 20R stereoisomer). Isolated from  Acacia mellifera, it exhibits cytotoxicity activity against the NSCLC-N6 cell line, derived from a human non-small-cell bronchopulmonary carcinoma. It has the role of plant metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as aldehyde . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)CCCCCO</smiles> is a primary alcohol that is heptane which is substituted by a methyl group at position 6 and a hydroxy group at position 1. It has a role as a mammalian metabolite. It is a primary alcohol and a volatile organic compound.
The molecule <smiles>C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)OC)O2</smiles> is a polycyclic cage that is the methyl ester derivative of platensic acid. It is isolated from Streptomyces platensis. It has a role as a metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage and a methyl ester. It derives from a platensic acid.
The molecule <smiles>OC(=O)\C=C/C=C\C([O-])=O</smiles> is A dicarboxylic acid monoanion that is the conjugate base of cis,cis-muconic acid. It has the role of bacterial xenobiotic metabolite. It is a conjugate acid of cis,cis-muconate. It is also related to or classified as dicarboxylic acid monoanion.
The molecule <smiles>CC(C)=CCc1cc(cc2[C@H](O)[C@H](Oc12)C(C)(C)O)C(O)=O</smiles> is A member of the class of 1-benzofurans that is 2,3-dihydro-1-benzofuran substituted by a hydroxy group at position 3, a hydroxyisopropyl group at position 2, a carboxy group at position 5 and a prenyl group at position 7 (the 2S,3S stereoisomer). Isolated from the rhizomes of Atractylodes lancea, it exhibits cytotoxicity against cancer cell lines HCT-116 and MKN-45. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as tertiary alcohol . It is also related to or classified as secondary alcohol . It is also related to or classified as hydroxy monocarboxylic acid, 1-benzofurans.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C/C=C\\CCCC(=O)O)O</smiles> is a glutathione conjugate obtained by formal 1,4-addition of the thiol function of glutathione to the enone function of prostaglandin J2 (where the newly formed stereocentre at position 9 has S-configuration). It is a glutathione conjugate, an organic sulfide and a prostanoid. It derives from a prostaglandin J2. It is a conjugate acid of a (S)-PGJ2-S-glutathione conjugate(2-).
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CP(CCC(=O)O)CCC(=O)O)C(=O)O</smiles> is a tertiary phosphine in which phosphane is substituted with three 2-carboxyethyl groups. It is a commonly used reducing agent. It has a role as a reducing agent. It is a tricarboxylic acid and a phosphine derivative.
The molecule <smiles>C(C(C(=O)O)Br)C(=O)O</smiles> is a dicarboxylic acid that is succinic acid substituted at position 2 by a bromine atom. It is a dicarboxylic acid and a 2-bromocarboxylic acid. It derives from a succinic acid. It is a conjugate acid of a bromosuccinate.
The molecule <smiles>C1=CC=C(C=C1)C(=O)N[C@H](CCCN=C(N)N)C(=O)NC2=CC3=CC=CC=C3C=C2</smiles> is an N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide that is the amide obtained by formal condensation of the carboxy group of N-benzoyl-D-arginine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-{5-carbamimidamido-1-[(naphthalen-2-yl)amino]-1-oxopentan-2-yl}benzamide and a D-arginine derivative. It is an enantiomer of a N-benzoyl-L-arginine 2-naphthylamide.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is N-[(5S,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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>[H][C@]1([C@@H](C)O)[C@H](C)COC1=O</smiles> is A gamma-lactone that is dihydrofuran-2(3H)-one substituted by a hydroxyethyl group at position 3 and a methyl group at position 4 (the 3R,4S,1'R stereoisomer). Isolated from an edible mushroom Mycoleptodonoides aitchisonii, it exhibits protective activity against endoplasmic reticulum (ER) stress dependent cell death. It has the role of metabolite. It has the role of neuroprotective agent. It is also related to or classified as secondary alcohol . It is also related to or classified as gamma-lactone .
The molecule <smiles>C/C(=C\\CC/C=C(/CC/C=C(/CC[C@@H]1OC1(C)C)\\C)\\C)/CC/C=C(/CC[C@@H]2OC2(C)C)\\C</smiles> is a squalene triterpenoid obtained by epoxidation accross the 2,3- and 22,23-double bonds of squalene. It has a role as a plant metabolite. It is an epoxide and a squalene triterpenoid.
The molecule <smiles>C(C[C@@H](/C=C\\C=C\\C=C\\[C@@H](C/C=C\\CCC(=O)O)O)O)CC(=O)O</smiles> is an octadecatetraenedioic acid obtained by oxidative degradation of leukotriene B4, a process that results in the removal of C19 and C20 with concomitant dioxygenation of C18. It has a role as a metabolite. It derives from a leukotriene B4.
The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C(C(=O)CC[C@]34C)SCCC(=O)NCCCCCC(=O)NCCCCCC(=O)O)C</smiles> is a steroid acid consisting of 6-{6-[3-(thiopropionyl)aminohexanoyl]amino}hexanoic acid having a progesterone-4-yl group attached to the sulfur. It is a 3-oxo-Delta(4) steroid, a 20-oxo steroid, a steroid acid, a steroid sulfide and a monocarboxylic acid. It derives from a progesterone.
The molecule <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](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is a branched amino tetrasaccharide with a structure consisting of an alpha-galactosyl-(1->3)-beta-galactosyl-(1->4)-N-acetylglucosamine backbone, to the subterminal galactose of which is alpha(1->2)-linked a fucosyl residue. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> is 2-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CC=C1C2C(OC3=CC(=C(C=C3C2=O)O)O)O)O</smiles> is a hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 2, 6, 7 and 4' respectively. It derives from an isoflavanone.
The molecule <smiles>[H][C@]12CC(=O)O[C@@]1([H])C1=C([C@H](C)O2)C(=O)c2cc(cc(O)c2C1=O)-c1cc(O)c2C(=O)C3=C(C(=O)c2c1)[C@@](C)(O)O[C@@]1([H])CC(=O)O[C@@]31[H]</smiles> is an organic heterotetracyclic compound isolated from the culture broth of Micromonospora sp. SA-246. It exhibits potent antibacterial activity against several Gram-positive bacterial strains. It has the role of metabolite. It has the role of antibacterial agent.    It is also related to or classified as gamma-lactone . It is also related to or classified as p-quinones, organic hydroxy compound, cyclic ether, organic heterotetracyclic compound.
The molecule <smiles>[H]C(=O)CC(O)=O</smiles> is 3-oxopropanoic acid. Its functional parent is propionic acid. It is a conjugate acid of 3-oxopropanoate. It is also related to or classified as aldehydic acid.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> is 1-[(4S,7R,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CCCCCCCC(=O)[O-])CCCCCCC(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of hexadecanedioic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a hexadecanedioic acid.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)N</smiles> is a nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of adenosine 5'-monophosphate (AMP). It has a role as a human metabolite, a fundamental metabolite and a cofactor. It is a conjugate base of an adenosine 5'-monophosphate.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)OC[C@H]2OC(O)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)[C@@H]4O[C@@H]([C@H](O)[C@H](O[C@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)CO)[C@H]4O)CO</smiles> is an amino pentasaccharide that is beta-D-Galp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc in which the beta-D-galactosyl group attached by a (1->4) linkage to an acetamidoglucopyranosyl group has glycosylated at its 3-hydroxy group by an alpha-D-galactopyransyl group. Its functional parent is beta-D-Galp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc. It is also related to or classified as acetamides, amino sugar, amino pentasaccharide.
The molecule <smiles>Oc1ccc2c3ccnc4ccc(=O)n(c2c1)c34</smiles> is an  indole alkaloid that is canthin-6-one substituted by a hydroxy group at position 9. Isolated from the roots of Eurycoma longifolia, it exhibits antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is canthin-6-one. It is also related to or classified as organic heterotetracyclic compound, indole alkaloid.
The molecule <smiles>C([C@@H](C(=O)O)N)N</smiles> is a 3-aminoalanine that has S configuration. It is a L-alanine derivative, a non-proteinogenic L-alpha-amino acid and a 3-aminoalanine. It is a conjugate base of a 3-ammonio-L-alanine(1+) and a 3-ammonio-L-alanine. It is a conjugate acid of a 3-amino-L-alaninate. It is an enantiomer of a 3-amino-D-alanine. It is a tautomer of a 3-amino-L-alanine zwitterion.
The molecule <smiles>C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1C=CC3=O)C)C(=C)C(=O)O2</smiles> is a sesquiterpene lactone that is 3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione substituted by methyl groups at positions 4a and 8 and a methylidene group at position 3. Isolated from the aerial parts of Inula hupehensis, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a sesquiterpene lactone, a cyclic ketone and an organic heterotricyclic compound.
The molecule <smiles>CCCCC/C=C\\C=C\\O/C=C/CCCCCCC(=O)O</smiles> is a long-chain, divinyl ether fatty acid composed of 8-nonenoic acid having the E- hydrogen at position 9 substituted by a (1E,3Z)-nona-1,3,-dien-1-yloxy group. It is a divinyl ether fatty acid, a long-chain fatty acid and a straight-chain fatty acid. It is a conjugate acid of a colneleate.
The molecule <smiles>C1[C@H]([C@@H]([C@@](OC1C(=O)O)(COP(=O)(O)O)O)O)O</smiles> is a ketoaldonic acid phosphate consisting of (2xi)-3-deoxy-beta-D-threo-hept-6-ulopyranosonic acid carrying a single phospho substituent at position 7. It is a conjugate acid of a (2xi)-3-deoxy-7-O-phosphonato-beta-D-threo-hept-6-ulopyranosonate.