anonymous041/ChEBI-Augmented huggingface dataset:
The molecule [H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\C=C\CCCCCCCCCCCCC)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O [H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\C=C\CCCCCCCCCCCCC)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O is A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a hexadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has the role of antimicrobial agent . It is also related to or classified as nucleoside  .
The molecule C1=C(C2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N)C(=N)N is a 7-deazaguanine ribonucleoside having 7-formamidino-7-deazaguanine as the nucleobase. It is found in the majority of archaeal tRNAs specifically at position 15 of the dihydrouridine loop (D-loop), a position not modified in either eukaryotic or bacterial tRNA. It derives from a 7-formamidino-7-deazaguanine.
The molecule CC1(C2=C(C3=CC=CC=C3N2)C(=O)C1=O)C is an indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by geminal-methyl groups at position 3 and oxo groups at positions 1 and 2. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a plant metabolite. It is an alpha-diketone, an indole alkaloid, an organic heterotricyclic compound and an aromatic ketone.
The molecule [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C is campesterol. It has the role of mouse metabolite . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as C28-steroid  .  It is also related to or classified as 3beta-sterol  . It is also related to or classified as phytosterols .
The molecule [H]C(=O)C(\C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C([H])=O [H]C(=O)C(\C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C([H])=O is an apo carotenoid diterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8- and 8'-positions.  It is also related to or classified as enal  . It is also related to or classified as dialdehyde , apo carotenoid diterpenoid .
The molecule C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+][C@H](C([O-])=O)CCC([O-])=O C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+][C@H](C([O-])=O)CCC([O-])=O is major species at pH 7.3. It is also related to or classified as alpha-amino-acid anion .
The molecule O1C2=C(C(OC)=C(OC)C(OC)=C2OC)C(=O)C(OC)=C1C3=CC(OC)=C(OC)C=C3 O1C2=C(C(OC)=C(OC)C(OC)=C2OC)C(=O)C(OC)=C1C3=CC(OC)=C(OC)C=C3 is 3-Methoxynobiletin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule [H]C(O)(C=1N=C(NC1)C(=O)C)C([H])(O)C([H])(O)CO [H]C(O)(C=1N=C(NC1)C(=O)C)C([H])(O)C([H])(O)CO is 2-acetyl-4(5)-tetrahydroxybutyl imidazole. It has the role of immunosuppressive agent . It has the role of EC 4.1.2.27 (sphinganine-1-phosphate aldolase) inhibitor . It is also related to or classified as organic molecular entity .
The molecule CCCCCCCCCCCC(=O)OCCC(C)C is a fatty acid ester obtained by the formal condensation of dodecanoic acid with 3-methylbutan-1-ol. It has a role as a metabolite. It derives from an isoamylol.
The molecule C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@H]([C@H]2O)O)O)CO)O)O)O)O is a glycosylmannose comprising a beta-D-galactopyranose residue in (1->4) linkage with D-mannopyranose; which can inhibit Leishmania major glycoinositol phospholipid binding by sera from patients with acute cutaneous leishmaniasis.
The molecule CC(=O)N\C=C(\CC([O-])=O)C([O-])=O CC(=O)N\C=C(\CC([O-])=O)C([O-])=O is dicarboxylate anion of 2-(acetamidomethylidene)succinic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .
The molecule [Mg++].[O-]S([O-])(=O)=O [Mg++].[O-]S([O-])(=O)=O is A magnesium salt having sulfate as the counterion. It has the role of fertilizer . It has the role of analgesic . It has the role of cardiovascular drug . It has the role of anticonvulsant . It has the role of anti-arrhythmia drug . It has the role of calcium channel blocker . It has the role of anaesthetic . It has the role of tocolytic agent . It is also related to or classified as organic magnesium salt , magnesium salt , metal sulfate .
The molecule CC(CN(C)C)CN1c2ccccc2CCc2ccccc12 CC(CN(C)C)CN1c2ccccc2CCc2ccccc12 is A dibenzoazepine that is 10,11-dihydro-5H-dibenzo[b,f]azepine substituted by a 3-(dimethylamino)-2-methylpropyl group at the nitrogen atom. It is used as an antidepressant. It has the role of antidepressant . It has the role of xenobiotic . It has the role of environmental contaminant . Its functional parent is imipramine . It is also related to or classified as dibenzoazepine  . It is also related to or classified as tertiary amino compound .
The molecule CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)O)O is a UDP-N-acetyl-D-mannosaminouronate in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of an UDP-N-acetyl-alpha-D-mannosaminouronate(3-).
The molecule C=C(C(=O)O)OP(=O)(O)O is a monocarboxylic acid that is acrylic acid substituted by a phosphonooxy group at position 2. It is a metabolic intermediate in pathways like glycolysis and gluconeogenesis. It has a role as a fundamental metabolite. It is a monocarboxylic acid and a carboxyalkyl phosphate. It derives from an acrylic acid. It is a conjugate acid of a phosphonatoenolpyruvate and a phosphoenolpyruvate.
The molecule COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O is a trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7 and 3' and hydroxy groups at positions 5 and 4' respectively. It has a role as a plant metabolite and an antineoplastic agent. It is a trimethoxyflavone and a dihydroxyflavone. It derives from a flavone.
The molecule [C@H](CC(C)C)(NC(=O)C)C([O-])=O [C@H](CC(C)C)(NC(=O)C)C([O-])=O is an N-acyl-D-alpha-amino acid anion that is the conjugate base of N-acetyl-D-leucine: major species at pH 7.3. It is also related to or classified as N-acyl-D-alpha-amino acid anion  .
The molecule CC(=C)C1CCC(C)=CC1 CC(=C)C1CCC(C)=CC1 is A monoterpene that is cyclohex-1-ene substituted by a methyl group at position 1 and a prop-1-en-2-yl group at position 4 respectively. It has the role of human metabolite . It is also related to or classified as cycloalkene  . It is also related to or classified as p-menthadiene .
The molecule CC(=O)\C=C\C1=C(C)C[C@@H](O)CC1(C)C CC(=O)\C=C\C1=C(C)C[C@@H](O)CC1(C)C is A beta-ionone compound having an (R)-hydroxy group at the 3-position. Its functional parent is beta-ionone . It is also related to or classified as apo carotenoid monoterpenoid .
The molecule C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C is N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-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-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule BrC1=C(O)C(C=2OC3=C(OC)C(OC)=CC(=C3C(C2OC)=O)O)=CC=C1 BrC1=C(O)C(C=2OC3=C(OC)C(OC)=CC(=C3C(C2OC)=O)O)=CC=C1 is CJ-19,784. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule [H]C(=O)\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C [H]C(=O)\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C is an apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 6'-position. It is also related to or classified as enal  . It is also related to or classified as apo carotenoid .
The molecule CC(=O)CC(=O)C1=C(C=C2CC3=C(C(=CC=C3)O)C(=O)C2=C1O)CC(=O)[O-] is an oxo monocarboxylic acid anion that is the conjugate base of 12-deoxynogalonic acid, obtained by deprotonation of the carboxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 12-deoxynogalonic acid.
The molecule COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O is a glycosyloxyflavone that is 3',5'-di-O-methyltricetin (tricin) in which the phenolic hydrogen at position 7 has been replaced by a beta-D-glucopyranosyl group. It has a role as a plant metabolite, a radical scavenger and a xenobiotic metabolite. It is a beta-D-glucoside, a dihydroxyflavone, a dimethoxyflavone, a glycosyloxyflavone, a monosaccharide derivative and a polyphenol. It derives from a 3',5'-di-O-methyltricetin.
The molecule [H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=CC[C@@]21[H])C(C)=O [H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=CC[C@@]21[H])C(C)=O is A 3beta-hydroxy-Delta(5)-steroid that is pregnenolone with a double bond between positions 16 and 17. Its functional parent is pregnenolone . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  .  It is also related to or classified as enone  . It is also related to or classified as 20-oxo steroid .
The molecule C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CNC C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CNC is 4,4,4-trifluoro-N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule Cl.CCN(CC)C(C)CN1c2ccccc2Sc2ccccc12 Cl.CCN(CC)C(C)CN1c2ccccc2Sc2ccccc12 is the monohydrochloride salt of profenamine. An antimuscarinic, it is used for the symptomatic treatment of Parkinson's disease. It has the role of adrenergic antagonist . It has the role of histamine antagonist . It has the role of antiparkinson drug . It has the role of muscarinic antagonist . It is also related to or classified as hydrochloride .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)NC(=O)C)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O is a branched amino oligosaccharide that is a heptadecasaccharide derivative comprising a linear trisaccharide of alpha-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched nonasaccharide unit [linked (1->6)], and a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear pentasaccharide unit [linked (1->3)]. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule C1=CNC(=O)N2C1=NC=C2 is an organic heterobicyclic compound. It has a role as a mutagen. It derives from a cytosine. It derives from a hydride of an imidazo[1,2-c]pyrimidine.
The molecule O=C(O)CCC(N=C(O)CN=C(O)C(N)CCC(=O)O)C(O)=NC1C(O)=NCC(O)=NCC(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC2C(O)=NCC(O)=NC(C(O)=NCC(O)=NC(C(=O)N3CCCC3C(O)=NC(C(O)=NC4C(O)=NC(C(=O)N5CCCC5C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(=O)N6CCCC6C(O)=NC(C(O)=NC(C(O)=NCC(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(=O)N7CCCC7C(O)=NC(C(=O)N8CCCC8C(=O)O)CCSC)CC=9C=CC=CC9)CC(=N)O)CSSC4)CC(C)C)CC%10=CNC=%11C=CC=CC%11%10)CCCCN)CO)CSSC2)C(C)C)CC%12=CC=C(O)C=C%12)CCCCN)CSSC1)C)CCCCN)CO)CCCCN)CC%13=CNC=%14C=CC=CC%14%13)CC%15=CNC=%16C=CC=CC%16%15)CC=%17C=CC=CC%17 O=C(O)CCC(N=C(O)CN=C(O)C(N)CCC(=O)O)C(O)=NC1C(O)=NCC(O)=NCC(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC2C(O)=NCC(O)=NC(C(O)=NCC(O)=NC(C(=O)N3CCCC3C(O)=NC(C(O)=NC4C(O)=NC(C(=O)N5CCCC5C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(=O)N6CCCC6C(O)=NC(C(O)=NC(C(O)=NCC(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(=O)N7CCCC7C(O)=NC(C(=O)N8CCCC8C(=O)O)CCSC)CC=9C=CC=CC9)CC(=N)O)CSSC4)CC(C)C)CC%10=CNC=%11C=CC=CC%11%10)CCCCN)CO)CSSC2)C(C)C)CC%12=CC=C(O)C=C%12)CCCCN)CSSC1)C)CCCCN)CO)CCCCN)CC%13=CNC=%14C=CC=CC%14%13)CC%15=CNC=%16C=CC=CC%16%15)CC=%17C=CC=CC%17 is Guangxitoxin 1E. It has the role of potassium channel blocker . It is also related to or classified as organic molecular entity .
The molecule Oc1ccc(cc1)C(=O)CC(=O)c1ccc(O)cc1O Oc1ccc(cc1)C(=O)CC(=O)c1ccc(O)cc1O is A beta-diketone that is acetylacetone in which a 4-hydroxyphenyl group and a 2,4-dihydroxyphenyl group replace the two methyl groups. It is a conjugate acid of licodione(1-) . It is also related to or classified as resorcinols , beta-diketone , dihydrochalcones , aromatic ketone .
The molecule ClC1=C(O)C=C(C)C2=C1OC=3C(Cl)=C(O)C=C(C23)C ClC1=C(O)C=C(C)C2=C1OC=3C(Cl)=C(O)C=C(C23)C is 4,6-dichloro-3,7-dihydroxy-1,9-dimethyldibenzofuran. It is also related to or classified as organochlorine compound  . It is also related to or classified as dibenzofurans .
The molecule C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3 C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3 is 4-(dimethylamino)-N-[(3R,9S,10S)-12-[(2S)-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]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C=1(C(=C(C(=CC1C(=O)C)C)O)CO)O C=1(C(=C(C(=CC1C(=O)C)C)O)CO)O is hydroxyclavatol. Its functional parent is clavatol . It is also related to or classified as polyketide  . It is also related to or classified as resorcinols .
The molecule C\C=C\C(=O)C1C(C)=CCCC1(C)C C\C=C\C(=O)C1C(C)=CCCC1(C)C is an enone with a trimethylcyclohexenyl substituent at C-1. It has the role of fragrance . It has the role of allergen . It is also related to or classified as enone  .
The molecule OP(=O)(O)OP(=O)(O)OP(=O)(O)[O-] is a monovalent inorganic anion that consists of triphosphoric acid in which one of the five OH groups has been deprotonated. It is a triphosphate ion and a monovalent inorganic anion. It is a conjugate base of a triphosphoric acid. It is a conjugate acid of a triphosphate(2-).
The molecule [H][C@@]12[C@@H]3C[C@@]4([C@@](N(C5=CC=CC=C54)C)([C@@]6(C[C@H]1/C(/CN36)=C\C)[H])[H])[C@@H]2OC(C=7C=C(C(=C(C7)OC)OC)OC)=O [H][C@@]12[C@@H]3C[C@@]4([C@@](N(C5=CC=CC=C54)C)([C@@]6(C[C@H]1/C(/CN36)=C\C)[H])[H])[C@@H]2OC(C=7C=C(C(=C(C7)OC)OC)OC)=O is A monoterpenoid indole alkaloid with formula C30H34N2O5. It has the role of plant metabolite . Its functional parent is 3,4,5-trimethoxybenzoic acid . It is also related to or classified as benzoate ester , tertiary amino compound , organic heterohexacyclic compound , monoterpenoid indole alkaloid .
The molecule CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=CC=CC=C42 is a phenothiazine derivative in which 10H-phenothiazinecarries a 3-(4-methylpiperazin-1-yl)propyl substituent at the N-10 position. It has a role as a phenothiazine antipsychotic drug and a dopaminergic antagonist. It is a N-alkylpiperazine, a N-methylpiperazine and a member of phenothiazines. It derives from a hydride of a 10H-phenothiazine.
The molecule [H][C@@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2 [H][C@@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2 is A 3beta-hydroxy steroid that is (5alpha)-androstane substituted by a beta-hydroxy group at position 3 and an oxo group at position 17. It has the role of androgen . It has the role of human metabolite . Its functional parent is 5alpha-androstane . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as androstanoid .
The molecule CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC is A carboxylic ester that is the methyl ester of (1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic acid. It is also related to or classified as methyl ester  . It is also related to or classified as polyphenol , carbopolycyclic compound , tetracenomycin , tetracenequinones .
The molecule 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=CN=CC=C3 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=CN=CC=C3 is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-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 CCCCC/C=C\\C/C=C\\CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C is an O-acylcarnitine having (11Z,14Z)-eicosadienoyl 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.
The molecule [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCCCS(C)=O [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCCCS(C)=O is A thia-glucosinolic acid that is glucoberteroin in which the sulfur atom of the methyl thioether group has been oxidised to the corresponding sulfoxide. Its functional parent is glucoberteroin . Its functional parent is pentylglucosinolic acid . It is also related to or classified as omega-[(methylsulfinyl)alkyl]glucosinolic acid .
The molecule [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)N1CCNC1=O)c1ccccc1)C(O)=O [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)N1CCNC1=O)c1ccccc1)C(O)=O is A semisynthetic penicillin having a 6beta-{(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl}amino side-group. It is an antibiotic used in treating infections caused by Pseudomonas aeruginosa, Escherichia coli and Haemophilus influenzae. It has the role of antibacterial drug . It is a conjugate acid of azlocillin(1-) .   It is also related to or classified as penicillin  . It is also related to or classified as semisynthetic derivative , penicillin allergen .
The molecule C(CCCCCCCC)/C=C/C(=O)[O-] C(CCCCCCCC)/C=C/C(=O)[O-] is an unsaturated fatty acid anion that is the conjugate base of trans-2-dodecenoic acid obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as medium-chain fatty acid anion  . It is also related to or classified as unsaturated fatty acid anion .
The molecule CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4CCCC4 CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4CCCC4 is (6R,7S,8R)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(3-methylbut-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 C1(O)[C@H](O)[C@@H](O)C=C(O1)C([O-])=O C1(O)[C@H](O)[C@@H](O)C=C(O1)C([O-])=O is major microspecies at pH 7.3. It is also related to or classified as hexuronate  . It is also related to or classified as monocarboxylic acid anion  .
The molecule C1C/C(=C\\C(=O)C(=O)O)/[C@@H]2[C@H]([C@@H]1O)O2 is a 2-oxo monocarboxylic acid that is pyruvic acid in which two of the methyl hydrogens are replaced by a 5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene group (the 1R,5R,6S stereoisomer). It has a role as a bacterial metabolite. It is a 2-oxo monocarboxylic acid, a secondary alcohol, an epoxide, an enone and an oxabicycloalkane. It derives from a pyruvic acid. It is a conjugate acid of a (3E)-3-[(1R,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]pyruvate.
The molecule C(C=1OC([C@H]([C@H](C1)O)O)O)([O-])=O C(C=1OC([C@H]([C@H](C1)O)O)O)([O-])=O is major microspecies at pH 7.3. It is also related to or classified as hexuronate  . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid .
The molecule CC(CC/C=C(\\C)/C=O)/C=C/O is an alpha,beta-unsaturated aldehyde that is octa-2,7-dienal which is substituted by a hydroxy group at position 8, methyl groups at positions 2 and 6, and in which both double bonds have E configuration. It is an enol, an alpha,beta-unsaturated aldehyde and a terpenoid.
The molecule CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(O)=O CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(O)=O is an alpha-hydroxy fatty acid formed from phytanic acid by bacterial cytochrome P450; and also formed in human peroxisomal disorders. Its functional parent is phytanic acid . It is also related to or classified as 2-hydroxy fatty acid  .
The molecule CC[Si](C)(C)C CC[Si](C)(C)C is an organosilicon compound that is silane in which the hydrogens have been replaced by three methyl and one ethyl group. It is also related to or classified as organosilicon compound .
The molecule O=C1C(C(CC1)CC(OC)=O)CCCCC O=C1C(C(CC1)CC(OC)=O)CCCCC is methyl 2-(3-oxo-2-pentylcyclopentyl)acetate. Its functional parent is jasmonic acid . It is also related to or classified as lipid  .
The molecule CCCCC/C=C\\C=C\\C=C\\CCCCCCC(=O)O is a conjugated linolenic acid having three double bonds located at positions 8, 10 and 12 (the 8E,10E,12Z-geoisomer) It has a role as a plant metabolite. It is an omega-6 fatty acid and a conjugated linolenic acid.
The molecule O(C1OC[C@@H](O)[C@@H](O)[C@@H]1O)C2C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4 O(C1OC[C@@H](O)[C@@H](O)[C@@H]1O)C2C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4 is Tetrahydoxy-flavanone pentoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C1[C@@]2([C@]3(CC[C@]4([C@](C3=CC=C2C[C@H](C1)OC([C@@H]([NH3+])CC(=O)[O-])=O)(CC[C@@]4([C@H](C)\C=C\[C@@H](C(C)C)C)[H])[H])C)[H])C C1[C@@]2([C@]3(CC[C@]4([C@](C3=CC=C2C[C@H](C1)OC([C@@H]([NH3+])CC(=O)[O-])=O)(CC[C@@]4([C@H](C)\C=C\[C@@H](C(C)C)C)[H])[H])C)[H])C is A conjugated sterol that is produced by the tRNA-dependent addition of L-aspartate to the 3beta-OH group of ergosterol. Major microspecies at pH 7.3. Its functional parent is ergosterol . It is also related to or classified as L-aspartic acid derivative .
The molecule C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCC(=O)O)O)O is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 16-hydroxyhexadecanoic acid (also known as juniperic acid) with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 16-hydroxyhexadecanoic acid. It is a conjugate acid of an oscr#28(1-).
The molecule COc1cc(ccc1O)-c1cc(=O)c2c(O)c(OC)c(OC)cc2o1 COc1cc(ccc1O)-c1cc(=O)c2c(O)c(OC)c(OC)cc2o1 is A trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7 and 3' and hydroxy groups at positions 5 and 4' respectively. It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is flavone . It is also related to or classified as trimethoxyflavone , dihydroxyflavone .
The molecule CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=C(C=C4)F CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=C(C=C4)F is LSM-37567. It is also related to or classified as benzenes , ring assembly , azetidines .