mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=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)N1C=NC2=C1N=CN=C2N</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) . It is also related to or classified as (11Z)-Delta(11)-fatty acyl-CoA(4-) .
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)NC(C)C</smiles> is (4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-14-[[oxo-(propan-2-ylamino)methyl]amino]-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O</smiles> is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 2 and 6 have been converted into the corresponding D-glucopyranosyl derivatives. It is a glucotriose and a partially-defined glycan.
The molecule <smiles>Oc1ccc(cc1O)S(O)(=O)=O</smiles> is A benzene ring substituted with a sulphonic acid group at position C-1, and hydroxy groups at C-3 and C-4. It has the role of metabolite. It is a conjugate acid of 3,4-dihydroxybenzenesulfonate. It is also related to or classified as dihydroxybenzenesulfonic acid.
The molecule <smiles>COC1=C(O)C=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1</smiles> is A stilbenol that is trans-stilbene in which one of the phenyl groups is substituted by hydroxy groups at positions 3 and 5, while the other phenyl group is substituted by a hydroxy group at position 3 and a methoxy group at position 4. It has the role of quorum sensing inhibitor. It has the role of antiviral agent. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of antilipemic drug. It has the role of antifungal agent. It has the role of angiogenesis inhibitor. It has the role of radical scavenger. It has the role of P450 inhibitor. It has the role of melanin synthesis inhibitor. It has the role of plant metabolite. It has the role of cardioprotective agent. Its functional parent is piceatannol. It is also related to or classified as guaiacols .   It is also related to or classified as stilbenol . It is also related to or classified as polyphenol, resorcinols.
The molecule <smiles>[H][C@]12COC(=O)[C@]3([H])COC(=O)[C@]([H])(COC1=O)NC(=O)C1=C4O[Fe-3]56(OC7=CC=CC(=C7O5)C(=O)N2)(OC4=CC=C1)OC1=CC=CC(=C1O6)C(=O)N3</smiles> is iron (Fe3+) siderophore. It has the role of Escherichia coli metabolite. It is also related to or classified as organic anion, Fe(III)-complexed siderophore.
The molecule <smiles>COc1ccc(CO)cc1OC</smiles> is A member of the class of benzyl alcohols that is benzyl alcohol in which the hydrogens at positions 3 and 4 of the phenyl group are substituted by methoxy groups. It has the role of fungal metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as benzyl alcohols, dimethoxybenzene.
The molecule <smiles>OC(=O)CC(O)(CC(O)=O)C(O)=O.CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC1c2ccccc2CCc2ccccc12</smiles> is A citrate salt that is the dihydrogen citrate salt of deptropamine. It has the role of H1-receptor antagonist. It has the role of muscarinic antagonist. It has the role of parasympatholytic. It is also related to or classified as citrate salt.
The molecule <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)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O)O)O</smiles> is a maltotetraose tetrasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom.
The molecule <smiles>CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCCCC3)OC[C@@H]1C)C)OC)C</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. 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\C=C/C\C=C/C\C=C/C\C=C/CCCC(=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)N1C=NC2=C1N=CN=C2N</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z,8Z,11Z,14Z,17Z)-icosapentaenoic acid. It is a member of n-3 PUFA and by-product of alpha-linolenic acid metabolism. It is a conjugate acid of (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA(4-). It is also related to or classified as long-chain fatty acyl-CoA .  It is also related to or classified as timnodonoyl bioconjugate . It is also related to or classified as unsaturated fatty acyl-CoA.
The molecule <smiles>[Na+].CC1=C[C@@H]2C[N@]([C@@H]1C(N)=O)C(=O)N2OS([O-])(=O)=O</smiles> is an organic sodium salt that is the monosodium salt of durlobactam. 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 organic sodium salt.
The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O</smiles> is a disaccharide derivative that is the 2"-O-beta-D-glucosyl derivative of isovitexin. It has a role as a metabolite. It is a C-glycosyl compound, a disaccharide derivative and a trihydroxyflavone. It derives from an isovitexin. It is a conjugate acid of an isovitexin 2''-O-beta-D-glucoside(1-).
The molecule <smiles>Clc1ccc(CC#N)cc1</smiles> is A nitrile that is acetonitrile in which one of the hydrogens has been replaced by a p-chlorophenyl group. Its functional parent is acetonitrile. It is also related to or classified as nitrile . It is also related to or classified as monochlorobenzenes.
The molecule <smiles>[Na+].[Na+].NC(=O)OC[C@@H]1[C@H](NC(=O)C(=N/OCC([O-])=O)\c2csc(N)n2)C(=O)N1S([O-])(=O)=O</smiles> is the disodium salt of carumonam. It is also related to or classified as organic sodium salt.
The molecule <smiles>C[C@@H]([C@H]([C@H](C(=O)CO)O)O)O</smiles> is a a deoxyketohexose comprising L-tagatose with the hydroxy group at position 6 replaced by hydrogen. It has a role as a human metabolite and an Escherichia coli metabolite.
The molecule <smiles>[NH3+]CCS([O-])=O</smiles> is zwitterionic form of hypotaurine arising from migration of a proton from the sulfonate group to the amino group; major species at pH 7.3. It is a conjugate acid of hypotaurine(1-). It is also related to or classified as zwitterion .
The molecule <smiles>C[NH2+]C[C@H](O)c1ccc(O)c(O)c1</smiles> is an organic cation that is the conjugate acid of (R)-adrenaline, obtained by protonation of the amino group; major species at pH 7.3. It has the role of human metabolite. It is a conjugate acid of (R)-adrenaline. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]1O)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylgalactose consisting of beta-D-galactose having an alpha-D-glucosyl residue attached at the 2-position. It is also related to or classified as glycosylgalactose.
The molecule <smiles>C1=CC(=CC=C1/C=C/C2=C3[C@H]([C@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O</smiles> is a stilbenoid that is the (2S,3R)-trans-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of trans-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a trans-resveratrol. It is an enantiomer of a (2R,3S)-trans-epsilon-viniferin.
The molecule <smiles>CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(C)CC1</smiles> is A quinolone that is 4-oxo-1,4-dihydroquinoline which is substituted at positions 1, 3, 6 and 7 by ethyl, carboxy, fluorine, and 4-methylpiperazin-1-yl groups, respectively. It has the role of antiinfective agent. It has the role of antibacterial drug. It has the role of DNA synthesis inhibitor. It is also related to or classified as quinolone, monocarboxylic acid, N-alkylpiperazine, N-arylpiperazine, quinolone antibiotic, fluoroquinolone antibiotic.
The molecule <smiles>C12(CC(O[Fe](OC(C1)=O)OC2=O)=O)O</smiles> is an iron chelate resulting from the combination of iron(3+) and citrate(3-). It has the role of nutraceutical. It has the role of anti-anaemic agent. It is also related to or classified as iron chelate.
The molecule <smiles>O1C2=C(C(OC)=CC(OC)=C2O)C(=O)C=C1C3=CC=C(OC)C=C3</smiles> is 8-Hydroxy-4',5,7-trimethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC1=CC(=O)C2=C(C=C3C=C(C(=C(C3=C2O1)OC)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)C=C(O5)C)OC)O</smiles> is a dimeric naphthopyran with formula C32H26O10, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and an antibacterial agent. It is a biaryl, an aromatic ether, an aromatic ketone, a cyclic ketone, a polyphenol and a naphtho-gamma-pyrone.
The molecule <smiles>O[C@@H]1[C@@H](CCC(=O)c2cccc(c2)C(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O</smiles> is futalosine. It is a conjugate acid of futalosinate. It is also related to or classified as inosines.
The molecule <smiles>NCCS(O)=O</smiles> is an aminosulfinic acid comprising ethylamine having the sulfo group at the 2-position. It has the role of metabolite. It has the role of mouse metabolite. It has the role of human metabolite. It is a conjugate acid of hypotaurine(1-). It is also related to or classified as aminosulfinic acid.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](NC[C@@H]([C@H](CN(C2=O)C)OC)C)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-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>[H][C@@]12CC(=O)N1[C@@H](C(O)=O)C(C)(C)S2(=O)=O</smiles> is sulbactam. It is a conjugate acid of sulbactam(1-). It is also related to or classified as penicillanic acids.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C3=NC=NC(=C3N=N2)N)COP(=O)(O)O)O</smiles> is a 2'-deoxyribonucleoside 5'-monophosphate that is the 8-aza analogue of 2'-deoxyadenosine 5'-monophosphate. It has a role as a Mycoplasma genitalium metabolite. It is a 2'-deoxyribonucleoside 5'-monophosphate, a member of triazolopyrimidines, a N-glycosyl compound and a nucleoside monophosphate analogue. It derives from an 8-azaadenine.
The molecule <smiles>CC1CCC2CC1C2(C)C</smiles> is A monoterpene that is bicyclo[3.1.1]heptane substituted by methyl groups at positions 2, 6 and 6. It has the role of plant metabolite. It is also related to or classified as monoterpene . It is also related to or classified as terpenoid fundamental parent, carbobicyclic compound.
The molecule <smiles>C[Se]O</smiles> is an organoselenium compound comprising a methyl and hydroxy group covalently bound to a selenium atom. It has a role as a metabolite and an antioxidant. It is an organoselenium compound and a one-carbon compound.
The molecule <smiles>C(CCC(=O)O)CCO</smiles> is an omega-hydroxy fatty acid comprising hexanoic acid having a hydroxy group at the 6-position. It has a role as a bacterial xenobiotic metabolite. It is a 6-hydroxy monocarboxylic acid, an omega-hydroxy fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 6-hydroxyhexanoate.
The molecule <smiles>CC(C)CCCCCC(O)=O</smiles> is A branched-chain saturated fatty acid consisting of octanoic acid carrying a 7-methyl group.  It is also related to or classified as medium-chain fatty acid . It is also related to or classified as branched-chain saturated fatty acid, methyl-branched fatty acid.
The molecule <smiles>[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([S-])(=O)=O</smiles> is A hydrate consisting of sodium thiosulfate with 5 mol eq. of water. It has the role of nephroprotective agent. It has the role of antifungal drug. It has the role of antidote to cyanide poisoning. It is also related to or classified as hydrate.
The molecule <smiles>CC(=CCC1=C(C=CC2=C1OC3=C2C(=O)OC4=C3C=CC(=C4)O)O)C</smiles> is a member of the class of coumestans that is coumestrol with a prenyl substituent at position 10. It has a role as a plant metabolite. It is a member of coumestans, an olefinic compound, an organic heterotetracyclic compound, a delta-lactone and a polyphenol. It derives from a coumestrol.
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)NC3=CC4=C(C=C3)OCO4</smiles> is 3-(1,3-benzodioxol-5-yl)-1-[[(3S,9R,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-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(/C=C/C2=CC=C(C(=C2)O)O)=O)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4[C@@H](O[C@H]([C@@H]([C@H]4O)O)C)OC=5C(C=6C(=CC(=CC6OC5C7=CC(=C(C(=C7)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)[O-])O)=O</smiles> is A flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of the flavonoid moiety of montbretin A. The major species at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCc1c(F)c(F)cc(F)c1F</smiles> is A carboxylic ester obtained by formal condensation of 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid and 2,3,5,6-tetrafluorobenzyl alcohol. It has the role of pyrethroid ester insecticide. Its functional parent is 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid. It is also related to or classified as carboxylic ester . It is also related to or classified as organochlorine compound . It is also related to or classified as organofluorine compound . It is also related to or classified as cyclopropanes.
The molecule <smiles>CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2[C@H]([C@@H]([C@H](O4)C)C)O</smiles> is an organic heterotetracyclic compound that is 11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-one substituted by a hydroxy group at position 12, methyl groups at positions 6, 6, 10 and 11 and a propyl group at position 4 (the 10R,11S,12S stereoisomer). Isolated from Calophyllum lanigerum var austrocoriaceum and Calophyllum brasiliense, it exhibits potent activity against HIV-1 reverse transcriptase. It has a role as a HIV-1 reverse transcriptase inhibitor and a plant metabolite. It is an organic heterotetracyclic compound, a delta-lactone, a cyclic ether and a secondary alcohol.
The molecule <smiles>C1(C(=O)OCC)(CCN(CC1)C)C2=CC=CC=C2</smiles> is A piperidinecarboxylate ester that is piperidine which is substituted by a methyl group at position 1 and by phenyl and ethoxycarbonyl groups at position 4. It is an analgesic which is used for the treatment of moderate to severe pain, including postoperative pain and labour pain. It has the role of opioid analgesic. It has the role of antispasmodic drug. It has the role of mu-opioid receptor agonist. It has the role of kappa-opioid receptor agonist. It is also related to or classified as ethyl ester . It is also related to or classified as piperidinecarboxylate ester, tertiary amino compound.
The molecule <smiles>[H]C(=Cc1ccc(O)cc1)C([O-])=O</smiles> is A coumarate that is the conjugate base of 4-coumaric acid. It has the role of plant metabolite. It is also related to or classified as coumarate.
The molecule <smiles>O[C@@H](CS)C(O)=O</smiles> is A (2R)-2-hydroxy monocarboxylic acid consisting of lactic acid having a sulfanyl group at the 3-position. It has the role of mouse metabolite. It is a conjugate acid of 3-mercaptolactate. It is also related to or classified as (2R)-2-hydroxy monocarboxylic acid . It is also related to or classified as thiol .
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 4-methoxy-N-[(5S,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)C(=O)C3=CC=NC=C3)C)OC)C</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(pyridin-4-yl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <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)CO)OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](CO)O[C@H]4[C@@H]([C@H]([C@@H](O4)[C@@H](CO)O)O)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol; major species at pH 7.3. It is a conjugate base of a beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(/C=C/C2=CC=C(C(=C2)O)O)=O)O)O)O)O[C@H]3[C@@H](O[C@H]([C@@H]([C@H]3O)O)C)OC=4C(C=5C(=CC(=CC5OC4C6=CC(=C(C(=C6)O)O)O)[O-])O)=O</smiles> is A flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of myricetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside]. The major species at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>OC1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is the L-stereoisomer of idopyranuronic acid. It is also related to or classified as idopyranuronic acid, L-iduronic acid.
The molecule <smiles>CC1=C(CC(O)=O)SC=[N+]1CC1=CN=C(C)N=C1N</smiles> is A monocarboxylic acid that is thiamine(1+) which carries an oxo group at position 2. It has the role of bacterial metabolite. It has the role of rat metabolite. It is a conjugate acid of thiaminium carboxylate betaine. It is also related to or classified as monocarboxylic acid, vitamin B1.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1,2-dioleoyl-sn-glycerol; major species at pH 7.3. It is a conjugate base of a CDP-1,2-dioleoyl-sn-glycerol.
The molecule <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A trisaccharide consisting of sucrose having an alpha-D-glucopyranosyl residue attached at the 4-position of the glucose ring. It is also related to or classified as trisaccharide.
The molecule <smiles>CC1=CC=C(C=C1)NC(=O)CSC2=NC3=C(C=C(S3)C)C(=O)N2C</smiles> is 2-[(3,6-dimethyl-4-oxo-2-thieno[2,3-d]pyrimidinyl)thio]-N-(4-methylphenyl)acetamide. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>O([C@@H]1[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](O[C@@H]([C@@H]1O)CO)O)[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide that is alpha-D-galactopyranose in which the hydroxy groups at positions 2 and 3 have been glycosylated by alpha-L-fucopyranosyl and 2-acetamido-alpha-D-galactopyranosyl groups, respectively. Its functional parent is alpha-D-GalpNAc-(1->3)-alpha-D-Galp. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>[H+].C1=CC(=C(N=C1)C(=O)[O-])C(=O)[O-]</smiles> is a carboxypyridinecarboxylate that is the conjugate base of quinolinic acid. It has a role as a human metabolite and a mouse metabolite. It is a carboxypyridinecarboxylate and a quinolinate. It is a conjugate base of a quinolinic acid. It is a conjugate acid of a quinolinate(2-).
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(/C=C/C2=CC=C(C(=C2)O)O)=O)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4[C@@H](O[C@H]([C@@H]([C@H]4O)O)C)OC=5C(C=6C(=CC(=CC6OC5C7=CC(=C(C(=C7)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)O)O)=O</smiles> is A glycosyloxyflavone that is myricetin in which the hydroxy groups at the 3 and 4' positions have been glycosylated by an alpha-L-rhamnopyranosyl-(1->2)-6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl group and a 4-O-(alpha-L-rhamnopyranosyl)-beta-D-xylopyranose group, respectively. Its functional parent is myricetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](1-). It is a conjugate acid of montbretin A(1-). It is also related to or classified as glycosyloxyflavone .
The molecule <smiles>[H][C@@]1(CCC2C3=CC(=O)O[C@@]4([H])C[C@H](O)CC[C@]4(C)C3CC[C@]12C)[C@H](C)CCC(=C)C(C)COS(O)(=O)=O</smiles> is asterasterol A. It has the role of animal metabolite. It has the role of marine metabolite. It is also related to or classified as C28-steroid .  It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as steroid lactone, oxa-steroid, sulfooxy steroid.
The molecule <smiles>CC1=C(CCOP(O)(=O)OP(O)([O-])=O)SC=[N+]1CC1=C(N)N=C(C)N=C1</smiles> is an ammonium betaine that is the conjugate base of thiamine(1+) diphosphate arising from the deprotonation of one of the hydroxy groups of the terminal phosphate group. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is a conjugate acid of thiamine(1+) diphosphate(3-). It is also related to or classified as thiamine phosphate, vitamin B1, ammonium betaine.
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N</smiles> is a tripeptide composed of L-leucine, L-aspartic acid and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-aspartic acid and a L-tyrosine.
The molecule <smiles>C=CN1CC1</smiles> is A vinylaziridine that consists of aziridine having a single vinyl group located at position 1. It is also related to or classified as vinylaziridine . It is also related to or classified as 1-vinylaziridines.
The molecule <smiles>O1[C@H]2[C@H]3N4C(=CC=C4C[C@@H]1[C@H]([C@@H](O)C)[C@H]3C5=CC=C(N5[C@@H]2C)C)C</smiles> is Bipolamine I. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>COP([O-])(=O)OCCNC(N)=[NH2+]</smiles> is zwitterionic form of guanidinoethyl methyl phosphate arising from transfer of a proton from the phospho to the guanidino group; major species at pH 7.3. It is also related to or classified as zwitterion .
The molecule <smiles>C(C1=C(C(=C(C(=C1F)F)F)F)F)O</smiles> is an organofluorine compound that is benzyl alcohol substituted by fluoro groups at positions 2, 3, 4, 5 and 6. It is a member of benzyl alcohols and an organofluorine compound.
The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C([O-])=O</smiles> is the carbohydrate acid derivative anion formed by loss of a proton from the carboxy group of N-acetyl-alpha-D-muramoyl-L-alanine; principal microspecies at pH 7.3. It is also related to or classified as N-acetyl-D-muramoyl-L-alaninate .