The molecule <smiles>CCCCCCCCCCCCCC(=O)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 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methyl-3-oxopalmitic acid. It is a long-chain fatty acyl-CoA, a methyl-branched fatty acyl-CoA and a 3-oxo-fatty acyl-CoA. It is a conjugate acid of a 2-methyl-3-oxopalmitoyl-CoA(4-).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](C(=O)N[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H]([C@H](CCCCCCCCCCCCCC)O)O)O)O</smiles> is a ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a (4S)-N-(2,3-dihydroxytetracosanoyl)-4-hydroxysphinganine. It is a conjugate acid of an Ins-1-P-Cer(t18:0/2,3-OH-24:0)(1-).


The molecule <smiles>C[C@@]12CC[C@H]3[C@]([C@H](CC(=O)[C@@]3([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)(C)CO</smiles> is a triterpenoid saponin that is olean-12-ene attached to hydroxy groups at positions 3 and 23, oxo groups at positions 1 and 28 and a beta-D-glucopyranosyloxy group at position 28. It has been isolated from the leaves and twigs of Juglans sinensis. It has a role as a plant metabolite. It is a triterpenoid saponin, a carboxylic ester, a monosaccharide derivative, a pentacyclic triterpenoid, a beta-D-glucoside and a cyclic terpene ketone. It derives from a hydride of an oleanane.


The molecule <smiles>C[C@H]1C[C@@]2([C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@H]5CC[C@]4([C@@]3(CC[C@H]2C(C1)(C)C)C)C)[C@H](C)CC[C@H]([C@H]([C@H](CO)O)O)O)C)C</smiles> is a hopanoid that consists of bacteriohopane-32,33,34,35-tetrol carrying an additional methyl substituent at the 2beta-position. It has a role as a bacterial metabolite. It is a hopanoid and a pentacyclic triterpenoid. It derives from a bacteriohopane-32,33,34,35-tetrol.


The molecule <smiles>CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is the purine ribonucleoside 5'-monophosphate that is AMP monomethylated on N(6). Its functional parent is adenosine 5'-monophosphate . It is a conjugate acid of N(6)-methyl-AMP(2-) . It is also related to or classified as purine ribonucleoside 5'-monophosphate .


The molecule <smiles>C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N</smiles> is a dipeptide composed of L-aspartic acid and L-histidine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-aspartic acid and a L-histidine.


The molecule <smiles>C(\CC)=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C/C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> <smiles>C(\CC)=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C/C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is (2E,5Z,8Z,11Z,14Z,17Z)-icosahexaenoyl-CoA(4-). Its functional parent is (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA(4-) . It is also related to or classified as 2,3-trans-enoyl CoA(4-)  .


The molecule <smiles>CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C)CSC3=CC=C(C=C3)C</smiles> <smiles>CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C)CSC3=CC=C(C=C3)C</smiles> is 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[[(4-methylphenyl)thio]methyl]-3-indolecarboxylic acid ethyl ester. It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>C1C(OC2=C(C1=O)C(=C(C(=C2)O)C(CCCC(=O)O)/C=C/C3=CC=CC=C3)O)C4=CC=CC=C4</smiles> is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and a 6-carboxy-1-phenylhex-1-en-3-yl group at position 6. It has a role as a plant metabolite. It is a dihydroxyflavanone and a monocarboxylic acid.


The molecule <smiles>CCCC/C(=N/OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an alkylglucosinolate that is the conjugate base of butylglucosinolic acid. It is a conjugate base of a butylglucosinolic acid.


The molecule <smiles>C=1(C(=CC(=CC1O)CCCCCO)O)[C@H]2[C@](CCC(=C2)C)([H])C(C)=C</smiles> <smiles>C=1(C(=CC(=CC1O)CCCCCO)O)[C@H]2[C@](CCC(=C2)C)([H])C(C)=C</smiles> is A hydroxy-cannabidiol that is cannabidiol in which one of the hydrogens at position 5 of the pentyl chain has been replaced by a hydroxy group. It is a metabolite of cannabidiol by human liver microsomes.  It is also related to or classified as primary alcohol  . It is also related to or classified as hydroxy-cannabidiol , resorcinols , olefinic compound .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=C(C=C3)O)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=C(C=C3)O)[C@@H](C)CO</smiles> is (8S,9R)-9-[[(4-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=C(C=NC=C1C(=O)[O-])C(=O)O</smiles> is a carboxypyridinecarboxylate. It is a conjugate base of a dinicotinic acid. It is a conjugate acid of a dinicotinate(2-).


The molecule <smiles>C(CO)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F</smiles> is a fluorotelomer alcohol that is ethanol substituted at position 2 by a perfluorooctyl group. It is a primary alcohol and a fluorotelomer alcohol. It derives from a decan-1-ol.


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO</smiles> is N-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>C(C(C(=O)[O-])N)C(=O)[O-]</smiles> is a C4-dicarboxylate that is the dianion obtained by the deprotonation of both the carboxy groups of aspartic acid. It has a role as a fundamental metabolite. It is a C4-dicarboxylate and an aspartate. It is a conjugate base of an aspartate(1-).


The molecule <smiles>C(/C=C\CCCCC=O)\C=C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)[O-])SC[C@H]([NH3+])C(=O)[O-]</smiles> <smiles>C(/C=C\CCCCC=O)\C=C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)[O-])SC[C@H]([NH3+])C(=O)[O-]</smiles> is A leukotriene anion that is the conjugate base of leukotriene E4 obtained by deprotonation of the two carboxy groups and protonation of the cysteinyl alpha-amino group; major species at pH 7.3. It is also related to or classified as dicarboxylic acid monoanion , leukotriene anion .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</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 the role of cofactor . It has the role of human metabolite . It has the role of fundamental metabolite . It is also related to or classified as nucleoside 5'-monophosphate(2-)  .


The molecule <smiles>C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](OC3(C[C@H]2O)O[C@@H]4[C@H](O[C@H](C[C@]4(O3)C)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@@H]5OC)C)O[C@@H]6[C@H](O[C@H]([C@H]([C@@H]6O)OC)O[C@H]7[C@@H]([C@H]8[C@H](CO7)O[C@@]9(O8)[C@H]1[C@H]([C@@]([C@H](O9)C)(C(=O)C)O)OCO1)OC(=O)C(C)C)COC)O)C)C)O)OC(=O)C1=C(C(=C(C(=C1OC)Cl)O)Cl)C</smiles> is an oligosaccharide derivative that is produced by Streptomyces viridochromogenes and is an epimeric intermediate in the biosynthesis of avilamycin A. It has a role as a bacterial metabolite. It is a benzoate ester, a cyclic acetal, a dichlorobenzene, an oligosaccharide derivative, an ortho ester, an oxaspiro compound, a member of phenols and a tertiary alpha-hydroxy ketone.


The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)CC4=CC=CC=N4</smiles> <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)CC4=CC=CC=N4</smiles> is 1-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(2-pyridinyl)ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@]1([C@H]2CC[C@@H]([C@]1(C)C(=O)O)O2)C(=O)O</smiles> is a monoterpenoid with an epoxy-bridged bicyclic dicarboxylic acid structure, which acts as an inhibitor of protein phosphatases 1 and 2A. It has a role as an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor, a hepatotoxic agent and an apoptosis inducer. It is a monoterpenoid, a dicarboxylic acid, a bridged compound and an oxabicycloalkane. It derives from a cantharidin.


The molecule <smiles>CCCCCCCCCCCCC[C@H](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 an acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of (2S)-2-methylpentadecanoyl-CoA; major species at pH 7.3 It is a conjugate base of a (2S)-2-methylpentadecanoyl-CoA.


The molecule <smiles>O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)(C)C)C(O)=O)=CC3)C)(CC2)C)(CC1O)C)(C)C=O)C6OC(C(O)C(O)C6O)C(O)=O</smiles> <smiles>O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)(C)C)C(O)=O)=CC3)C)(CC2)C)(CC1O)C)(C)C=O)C6OC(C(O)C(O)C6O)C(O)=O</smiles> is Medicagenic acid base -h2o + o-hexa. It is also related to or classified as triterpenoid saponin .


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@@]24C[C@H]([C@@]5([C@@]3(CC[C@@H](C5)OS(=O)(=O)O)CO4)O)O)C</smiles> is a steroid sulfate that is 5alpha-cholestane substituted by hydroxy groups at positions 5 and 6, a bridged oxolane at positions 8 and 19 pand a sulfate group at position 3. It has a role as an antifungal agent, a metabolite and an antineoplastic agent. It is a bridged compound, a steroid sulfate, a cyclic ether, an organic heteropentacyclic compound, a diol, a 5alpha-hydroxy steroid and a 6beta-hydroxy steroid. It is a conjugate acid of a eurysterol A(1-). It derives from a hydride of a 5alpha-cholestane.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=CC=C3OC)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=CC=C3OC)[C@@H](C)CO</smiles> is (8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-9-[[(2-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a beta-D-glucosylceramide where the ceramide N-acyl group is specified as docosanoyl. It has a role as a mouse metabolite. It derives from a docosanoic acid.


The molecule <smiles>CC[O-]</smiles> is an organic anion that is the conjugate base of ethanol. It has a role as a Saccharomyces cerevisiae metabolite and a human metabolite. It is a conjugate base of an ethanol.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCCCC3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCCCC3</smiles> is N-[(5S,6R,9R)-8-[cyclohexyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C[C@H](CC[C@]34C)O)C</smiles> is a 3beta-hydroxy steroid that is 4-pregnen-3beta-ol substituted by an oxo group at position 20. It is a 3beta-hydroxy steroid, a 20-oxo steroid and a C21-steroid. It derives from a progesterone.


The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alkenyl and acyl groups are specified as (1Z)-octadecenyl and linoleoyl respectively. It has a role as a mouse metabolite. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a 1-O-(1Z-octadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-(1Z-octadecenyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>CSCCO</smiles> is a primary alcohol that is the S-methyl derivative of mercaptoethanol. It is found as a volatile component in Cucumis melo Var. cantalupensis. It has a role as a xenobiotic metabolite and a plant metabolite. It is an aliphatic sulfide and a primary alcohol. It derives from a mercaptoethanol.


The molecule <smiles>C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=N2)C4=CC=C(O4)CO</smiles> is a member of the class of indazoles that is 1H-indazole which is substituted by a benzyl group at position 1 and a 5-(hydroxymethyl)-2-furyl group at position 3. It is an activator of soluble guanylate cyclase and inhibits platelet aggregation. It has a role as an antineoplastic agent, a soluble guanylate cyclase activator, an apoptosis inducer, a platelet aggregation inhibitor and a vasodilator agent. It is a member of indazoles, a member of furans and an aromatic primary alcohol.


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4O[C@H]5[C@@H]([C@H](O[C@H]([C@H]5O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)CO[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)NC(=O)C)O)CO)O)O)CO)O)O)O)O</smiles> is a branched amino nonasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked respectively (2->6), (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannosyl residue of which is also linked (1->6) an N-acetyl-beta-D-glucosaminyl-(1->2)-beta-D-alpha-D-mannosyl branch. It has a role as an epitope. It is an amino nonasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CC(C)NC(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC</smiles> <smiles>CC(C)NC(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC</smiles> is (6R,7R,8R)-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-oxo-N-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC(=CC(=C1)OS(=O)(=O)[O-])CCC(=O)[O-]</smiles> is a 3-(3-sulfooxyphenyl)propanoic acid anion obtained by deprotonation of the carboxy and sulfo groups of 3-(3-sulfooxyphenyl)propanoic acid. It is a 3-(3-sulfooxyphenyl)propanoic acid anion, a monocarboxylic acid anion and a phenyl sulfate oxoanion. It is a conjugate base of a 3-(3-sulfooxyphenyl)propanoic acid.


The molecule <smiles>[NH3+][C@@H](Cn1cccn1)C([O-])=O</smiles> <smiles>[NH3+][C@@H](Cn1cccn1)C([O-])=O</smiles> is zwitterionic form of 3-(pyrazol-1-yl)-L-alanine having an anionic carboxy group and a protonated alpha-amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C(CC(=O)O)C(CC(=O)C(=O)O)O</smiles> is an oxo dicarboxylic acid consisting of pimelic acid substituted at positions 2 and 4 by oxo and hydroxy groups respectively. It derives from a pimelic acid. It is a conjugate acid of a 4-hydroxy-2-oxoheptanedioate. It is a tautomer of a 2,4-dihydroxyhept-2-enedioic acid.


The molecule <smiles>CC1([C@H](C(=O)C2=C1NC3=CC=CC=C32)O)C</smiles> is an indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by a hydroxy group at position 2, geminal-methyl groups at position 3 and an oxo group at position 1. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a metabolite and a plant metabolite. It is a cyclic ketone, an indole alkaloid, an organic heterotricyclic compound, a secondary alcohol and a secondary alpha-hydroxy ketone.


The molecule <smiles>O1[C@H](OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](O)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> <smiles>O1[C@H](OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](O)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> is an amino disaccharide consisitng of two alpha-D-acetamidogalactose residues linked by a (1->6)-glycosidic bond. It is also related to or classified as alpha-D-GalpNAc-(1->6)-D-GalpNAc  .


The molecule <smiles>CCCCCC(C(=O)[O-])[NH3+]</smiles> is an alpha-amino acid zwitterion that is 2-aminoheptanoic acid in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a 2-aminoheptanoic acid.


The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)O)C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O)O)O</smiles> is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 9alpha-hydroxy-3-oxo-23,24-bisnorchola-4-en-22-oic acid. It is a conjugate acid of a 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA(4-).


The molecule <smiles>C[C@H]1C(=O)N[C@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O[C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O[C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O1)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C</smiles> is a twelve-membered cyclodepsipeptide composed of three repeating D-alpha-hydroxyisovaleryl-D-valyl-L-lactoyl-L-valyl units joined in sequence. An antibiotic found in several Streptomyces strains. It has a role as an antiviral agent, an antimicrobial agent, a potassium ionophore and a bacterial metabolite. It is a cyclodepsipeptide and a macrocycle.


The molecule <smiles>COC(=O)CCC(=O)C1=C(C(=C)OC1=O)O</smiles> is a butenolide that is the methyl ester of 4-(4-hydroxy-5-methylidene-2-oxo-2,5-dihydrofuran-3-yl)-4-oxobutanoic acid It has a role as an Aspergillus metabolite. It is a butenolide, a methyl ester, an enol, an enone, an olefinic compound and a polyketide.


The molecule <smiles>CN(C)CCCN(C1=NC(=CS1)C2=CC=C(C=C2)OC)C(=O)C3=CC=C(C=C3)Br</smiles> <smiles>CN(C)CCCN(C1=NC(=CS1)C2=CC=C(C=C2)OC)C(=O)C3=CC=C(C=C3)Br</smiles> is 4-bromo-N-[3-(dimethylamino)propyl]-N-[4-(4-methoxyphenyl)-2-thiazolyl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O</smiles> is a brassinosteroid that is brassinolide carrying an alpha-D-glucosyl residue at position O-23. It has a role as a plant metabolite. It is an alpha-D-glucoside, a 2alpha-hydroxy steroid, a 22-hydroxy steroid, a 3alpha-hydroxy steroid, a brassinosteroid and a steroid saponin. It derives from a brassinolide.


The molecule <smiles>C(CC(=O)N[C@@H](CSCCO)C(=O)NCC(=O)O)[C@@H](C(=O)O)N</smiles> is a Glu-Cys-Gly tripeptide derivative of glutathione containing a 2-hydroxyethyl substituent on the S of the Cys residue. It derives from a glutathione.


The molecule <smiles>O=C/1N[C@@H](C(=O)N\C1=C/C)C(C)C</smiles> <smiles>O=C/1N[C@@H](C(=O)N\C1=C/C)C(C)C</smiles> is Brevibactin B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCNC(=O)N1[C@H]([C@H]([C@H]1CO)C2=CC=C(C=C2)C3=CCCCC3)CNC(C)C</smiles> <smiles>CCCNC(=O)N1[C@H]([C@H]([C@H]1CO)C2=CC=C(C=C2)C3=CCCCC3)CNC(C)C</smiles> is (2S,3R,4R)-3-[4-(1-cyclohexenyl)phenyl]-2-(hydroxymethyl)-4-[(propan-2-ylamino)methyl]-N-propyl-1-azetidinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC2=C(C=CC(=C2)Br)C=C1O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O</smiles> is a beta-D-galactoside having a 6-bromo-2-naphthyl substituent at the anomeric position. It has a role as a chromogenic compound. It is an organobromine compound and a beta-D-galactoside. It derives from a 6-bromo-2-naphthol.


The molecule <smiles>[H]C(=C([H])C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C</smiles> <smiles>[H]C(=C([H])C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C</smiles> is DY-750. It has the role of fluorochrome . It is also related to or classified as oxonium betaine .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)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)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O</smiles> is a high-mannose oligosaccharide that is Glc(a1-3)Glc(a1-3)Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc in which the initial (alpha-1->3)-D-glucosyl residue has been glycosylated at position 2 by an alpha-D-glucopyranosyl group. It is a high-mannose oligosaccharide and a polysaccharide derivative. It derives from a Glc(a1-3)Glc(a1-3)Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)N</smiles> is a pentapeptide composed of two L-glutamic acid units, L-glutamine and L-tryptophan joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid and a L-tryptophan.


The molecule <smiles>CC12C(C3C1(C(=O)NC(=O)N3)C)NC(=O)NC2=O</smiles> is a member of the class of cyclobutadipyrimidines that is hexahydro-1,3,6,8-tetraazabiphenylene-2,4,5,7-tetrone carrying two additional methyl substituents at positions 4a and 4b. It has a role as a Mycoplasma genitalium metabolite.


The molecule <smiles>CCCCCC1=CC(=C(C(=C1)O)[C@@H]2C=C([C@@H](C[C@H]2C(=C)C)O)C)O</smiles> is a hydroxy-cannabidiol that is cannabidiol in which the 6-pro-R hydrogen of the cyclohexene ring has been replaced by a hydroxy group. It is one of the main metabolites of cannabidiol by human liver microsomes, produced by CYP3A. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, an olefinic compound, a member of resorcinols and a secondary alcohol.


The molecule <smiles>S(=O)(=O)(NC(=O)N=C(N)N)C=1N=CC=CC1C(=O)N(C)C</smiles> <smiles>S(=O)(=O)(NC(=O)N=C(N)N)C=1N=CC=CC1C(=O)N(C)C</smiles> is Nicosulfuron-tp ausn.  It is also related to or classified as sulfonamide  . It is also related to or classified as pyridines .


The molecule <smiles>[Ca+2]</smiles> is a calcium cation, a divalent metal cation and a monoatomic dication. It has a role as a human metabolite and a cofactor.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H](C(O2)(CO)O)O)O)O)O)O)O</smiles> is a glycosylfructose that is D-fructofuranose attached to a alpha-D-glucopyranosyl unit at position 6 via a glycosidic linkage. It is found in honey and sugarcane. It has a role as a sweetening agent, an animal metabolite and a plant metabolite.


The molecule <smiles>CC1=CC(=C(C(=C1C2=C(C(=C(C=C2C)O)C(=O)C3=C(C=CC(=C3C)O)O)O)O)C(=O)C4=C(C=CC(=C4C)O)O)O</smiles> is a member of the class of biphenyls that is 6,6'-dimethylbiphenyl-2,2',4,4'-tetrol which has been substituted by 3,6-dihydroxy-2-methylbenzoyl groups at positions 3 and 3'. Isolated from the cultures of a Hawaiian isolate of the fungus Phoma species, it exhibits antibacterial and antifungal activities. It has a role as an antibacterial agent, an antifungal agent and a fungal metabolite. It is a polyketide, a polyphenol and a member of biphenyls.


The molecule <smiles>CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)[O-]</smiles> is a straight-chain, unsaturated fatty acid anion that is the conjugate base of trans-parinaric acid, arising from deprotonation of the carboxylic acid group. It is a long-chain fatty acid anion, a straight-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a trans-parinaric acid.


The molecule <smiles>S(O[C@H]1[C@@H](O)[C@H](O[C@H](O)[C@@H]1NC(=O)C)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO)(O)(=O)=O</smiles> <smiles>S(O[C@H]1[C@@H](O)[C@H](O[C@H](O)[C@@H]1NC(=O)C)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO)(O)(=O)=O</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-3-O-sulfo-alpha-D-galactopyranose residues joined in sequence by a (1->6) glycosidic bond. Its functional parent is N-acetyl-beta-D-glucosamine . Its functional parent is beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc . It is also related to or classified as acetamides , amino disaccharide , glucosamine oligosaccharide , oligosaccharide sulfate .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCC(=O)O</smiles> is a FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 8-hydroxystearic acid. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a FAHFA and a long-chain fatty acid. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of an 8-PAHSA(1-).


The molecule <smiles>O=C1C(C2=CC(OC)=CC(=C2)O)=C(C)C[C@H]1O</smiles> <smiles>O=C1C(C2=CC(OC)=CC(=C2)O)=C(C)C[C@H]1O</smiles> is (R)-alternariphent A. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


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](O[C@H]([C@@H]([C@H]3O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)O)O)CO)CO)O)O)O)O)O</smiles> is a tetrasaccharide that is beta-lactose in which the hydroxy groups at the 3 and 2' positions have each been glycosylated by an alpha-L-fucosyl group. It is a tetrasaccharide and an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glcp. It derives from a beta-lactose and an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-Glcp.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)/C=C(/C(=O)O)\\N</smiles> is a dehydroamino acid that is the 2,3-didehydro derivative of tryptophan. It is a conjugate acid of an alpha,beta-didehydrotryptophanate(1-). It is a tautomer of a 2-iminio-3-(indol-3-yl)propanoate, an alpha,beta-didehydrotryptophan zwitterion and a 2-imino-3-(indol-3-yl)propanoic acid.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC4=C(C=C3)N(CCO4)C)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC4=C(C=C3)N(CCO4)C)N=N2)[C@@H](C)CO</smiles> is (8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@]1(CC[C@@H]2C(=CC[C@@H]3[C@@]2(CCCC3(C)C)C)C1)C=C</smiles> is a carbotricyclic compound that is isopimarane with double bonds introduced at the 7-8 and 15-16 positions and in which the hydrogen at position 9 is beta instead of alpha. It is a diterpene and a carbotricyclic compound. It derives from a hydride of an isopimarane.


The molecule <smiles>C[C@@H]1[C@@H](C[C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O</smiles> is a CDP-D-abequose(2-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of a CDP-alpha-D-abequose.


The molecule <smiles>C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> <smiles>C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an glycosyl alditol consisting of alpha-D-mannopyranose and D-mannitol residues joined in sequence by a (1->1) glycosidic bond. Its functional parent is D-mannitol . Its functional parent is alpha-D-mannose . It is also related to or classified as glycosyl alditol .


The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N2CCC[C@H]2C(=O)N)NC(=O)/C=N/OCCO[C@@H]3[C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O</smiles> is a glycopeptide consisting of the Ara6 epitope attached to a Thr-Thr-Tyr-Val-Val-Asn-Pro-NH2 heptapeptide via a [(2-hydroxyethoxy)imino]acetyl linker. It contains a beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)]-alpha-D-Araf-(1->5)-alpha-D-Araf-yl group.


The molecule <smiles>CC(C)CC/C=C(\\C)/[C@@H]1[C@H](CCC(=O)[C@H]1OC)C(=O)C(F)(F)F</smiles> is an alicyclic ketone that is cyclohexanone in which the pro-S hydrogens at positions 2, 3, and 4 are substituted by methoxy, (2E)-6-methylhept-2-en-2-yl, and trifluoroacetyl groups, respectively. It has a role as an angiogenesis inhibitor. It is an organofluorine compound and an alicyclic ketone. It derives from a fumagalone.


The molecule <smiles>C[C@H](N)C(=O)c1nnc(o1)C(C)(C)C</smiles> <smiles>C[C@H](N)C(=O)c1nnc(o1)C(C)(C)C</smiles> is 2-L-alanyl-5-tert-butyl-1,3,4-oxadiazole. Its functional parent is L-alanine . It is also related to or classified as 1,3,4-oxadiazoles .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)[O-])O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC(=C(C=C6)O)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 a conjugate base of a myricetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside].


The molecule <smiles>CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)N5CCN(CC5)C</smiles> <smiles>CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)N5CCN(CC5)C</smiles> is 4-[3-[(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-6-[(4-methyl-1-piperazinyl)-oxomethyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>C=1C=CC=C2C1C(=C3CCCCC3=[NH+]2)N</smiles> <smiles>C=1C=CC=C2C1C(=C3CCCCC3=[NH+]2)N</smiles> is tacrine(1+). It is a conjugate acid of tacrine . It is also related to or classified as iminium ion .


The molecule <smiles>COC1=CC=CC=C1NC(=O)N2CCCCN3[C@@H](C2)[C@@H]([C@@H]3CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> <smiles>COC1=CC=CC=C1NC(=O)N2CCCCN3[C@@H](C2)[C@@H]([C@@H]3CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is (8R,9S,10R)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CCOCC3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CCOCC3</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC=C(C=C1)/C(=C\\CN2CCCC2)/C3=CC=CC=N3.Cl</smiles> is a hydrochloride resulting from the formal reaction of equimolar amounts of triprolidine and hydrogen chloride. Its monohydrate is used for the symptomatic relief of uticaria, rhinitis, and various pruritic skin disorders. It has a role as a H1-receptor antagonist. It contains a triprolidine(1+).


The molecule <smiles>C=C(C[C@@H](C(=O)[O-])[NH3+])Cl</smiles> is an L-alpha-amino acid zwitterion obtained from L-2-amino-4-chloropent-4-enoic acid by transfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a L-2-amino-4-chloropent-4-enoic acid.


The molecule <smiles>CC(=CCC/C(=C(\\C)/COP(=O)([O-])OP(=O)([O-])[O-])/C)C</smiles> is an organophosphate oxoanion resulting from deprotonation of the three diphosphate OH groups of (E)-2-methylgeranyl diphosphate. It is a conjugate base of an (E)-2-methylgeranyl diphosphate.


The molecule <smiles>C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O</smiles> is a stilbenol that is stilbene in which the phenyl groups are substituted at positions 3, 5, and 4' by hydroxy groups. It has a role as a phytoalexin, an antioxidant and a glioma-associated oncogene inhibitor. It is a stilbenol, a polyphenol and a member of resorcinols.


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=NC=CN=C3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)C3=NC=CN=C3)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyrazinyl)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[N@+]1(CCC[C@H]1C2=CN=CC=C2)[O-]</smiles> is an (S)-nicotine N(1')-oxide in which the N(1')-methyl group is on the same side of the pyrrolidine ring as the pyridine substituent. The major species at pH 7.3.


The molecule <smiles>C12=C(OC(=C(C1=O)O)C=3C=C(C(=CC3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C=C(C=C2O)[O-]</smiles> <smiles>C12=C(OC(=C(C1=O)O)C=3C=C(C(=CC3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C=C(C=C2O)[O-]</smiles> is A flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of the flavone moiety of quercetin. The major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@]34CO4)O2)O)C)COC(=O)C</smiles> is a trichothecene mycotoxin that is deoxynivalenol acetylated on the oxygen at C-15. A skin and eye irritant, along with its 3-acetyl regioisomer and its parent deoxynivalenol it is considered among the most commonly and widely distributed cereal contaminants. It has a role as an epitope and a mycotoxin. It derives from a deoxynivalenol.


The molecule <smiles>N1C(=CC2=C1C=CC=C2OCC(C[NH2+]C(C)(C)C)O)C#N</smiles> <smiles>N1C(=CC2=C1C=CC=C2OCC(C[NH2+]C(C)(C)C)O)C#N</smiles> is cyanopindolol(1+). It is also related to or classified as nitrile  . It is also related to or classified as indoles , ammonium ion derivative .


The molecule <smiles>C(=N)(NCCC[C@@H](C(=O)N1[C@H](C(N2[C@H](C(=O)NCC(N[C@H](C(N[C@H](C(=O)N3[C@H](C(=O)N[C@H](C(N[C@H](C(O)=O)CCCNC(=N)N)=O)CC=4C=CC=CC4)CCC3)CO)=O)CC=5C=CC=CC5)=O)C[C@H](C2)O)=O)CCC1)N)N</smiles> <smiles>C(=N)(NCCC[C@@H](C(=O)N1[C@H](C(N2[C@H](C(=O)NCC(N[C@H](C(N[C@H](C(=O)N3[C@H](C(=O)N[C@H](C(N[C@H](C(O)=O)CCCNC(=N)N)=O)CC=4C=CC=CC4)CCC3)CO)=O)CC=5C=CC=CC5)=O)C[C@H](C2)O)=O)CCC1)N)N</smiles> is an oligopeptide that is an analogue of bradykinin in which the third amino acid, proline, is replaced with hydroxyproline. It has the role of bradykinin receptor agonist . It has the role of human urinary metabolite . Its functional parent is bradykinin . It is also related to or classified as oligopeptide  . It is also related to or classified as peptide hormone .


The molecule <smiles>C(C[C@H](C(=O)[O-])[NH3+])C[C@@H](C(=O)[O-])[NH3+]</smiles> is dizwitterionic form of meso-2,6-diaminopimelic acid arising from migration of protons from both carboxy groups to the amino groups; major species at pH 7.3. It has a role as a human metabolite and an Escherichia coli metabolite. It is a conjugate acid of a meso-2,6-diaminopimelate(2-). It is a tautomer of a meso-2,6-diaminopimelic acid.


The molecule <smiles>C1[C@H](OC2=C(C1=O)C(=CC(=C2[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)O</smiles> is a glycosyloxyflavone and a flavone C-glycoside that is (S)-naringenin substituted by a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage and a alpha-L-arabinopyranosyl residue at position 8. It has been isolated from the roots and leaves of Petrorhagia velutina. It has a role as a plant metabolite. It is a glycosyloxyflavone, a flavone C-glycoside, a dihydroxyflavone and a (2S)-flavan-4-one. It derives from a (S)-naringenin.


The molecule <smiles>CC1=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)[C@H](C1)O)OC(=O)C)C)O</smiles> is a taxane diterpenoid that is taxa-4(20),11-diene in which the 5alpha hydrogen has been replaced by an acetoxy group and the 10beta and 14beta hydrogens by hydroxy groups.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)C3=CN=CC=C3)C)OC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)C3=CN=CC=C3)C)OC)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(3-pyridinyl)methyl]-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>C[C@@H](C(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)O)N[C@@H](CCC3=CC=CC=C3)C(=O)O</smiles> is a dicarboxylic acid resulting from the hydrolysis of the ethyl ester group of quinapril to give the corresponding dicarboxylic acid. The active angiotensin-converting enzyme inhibitor (ACE inhibitor) of the prodrug quinapril. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, an antihypertensive agent and a vasodilator agent. It is a dicarboxylic acid, a member of isoquinolines and a tertiary carboxamide.


The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4CCCC4</smiles> <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4CCCC4</smiles> is (8R,9S,10R)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O(S(O)(=O)=O)[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NS(O)(=O)=O)[C@H](O[C@@H]2COS(O)(=O)=O)O[C@H]3[C@H](O)[C@@H](OS(O)(=O)=O)C(O[C@H]3C(O)=O)O)O[C@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4NS(O)(=O)=O)CO)[C@@H]1O)C(O)=O</smiles> <smiles>O(S(O)(=O)=O)[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NS(O)(=O)=O)[C@H](O[C@@H]2COS(O)(=O)=O)O[C@H]3[C@H](O)[C@@H](OS(O)(=O)=O)C(O[C@H]3C(O)=O)O)O[C@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4NS(O)(=O)=O)CO)[C@@H]1O)C(O)=O</smiles> is an oligosaccharide sulfate consisting of 2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 6-O-sulfo-2-sulfoamino-alpha-D-glucopyranosyl and 2-O-sulfo-L-idopyranuronic acid residues joined in sequence by (1->4) glycosidic bonds. It is also related to or classified as sulfamic acids , oligosaccharide sulfate .


The molecule <smiles>CCN1CCCC2=CC3=C(C=C21)OC4=CC5=[N+](CCCC5=CC4=C3C6=C(C=C(C=C6)C(=O)O)C(=O)O)CC</smiles> is the meta-isomer of ATTO 565 cation. It has a role as a fluorochrome. It is a dicarboxylic acid, a xanthene dye and an organic heteropentacyclic compound.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3</smiles> is N-[(4S,7R,8R)-5-(2-cyclopropyl-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]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)C1=CC(=C(C=C1)O)OC</smiles> is an aromatic ketone that is 1-phenylethanone substituted by a hydroxy group at position 4 and a methoxy group at position 3. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, an antirheumatic drug, a peripheral nervous system drug, an EC 1.6.3.1. [NAD(P)H oxidase (H2O2-forming)] inhibitor and a plant metabolite. It is a member of acetophenones, a methyl ketone and an aromatic ketone.


The molecule <smiles>C1=CC(=CC=C1CC2=CC=C(C=C2)Cl)Cl</smiles> is a chlorophenylmethane that is methane in which two of the hydrogens have been replaced by p-chlorophenyl groups. It is a member of monochlorobenzenes and a chlorophenylmethane. It derives from a hydride of a diphenylmethane.


The molecule <smiles>C=1(C(=CC(=CC1O)CCC(CC)O)O)[C@H]2[C@](CCC(=C2)C)([H])C(C)=C</smiles> <smiles>C=1(C(=CC(=CC1O)CCC(CC)O)O)[C@H]2[C@](CCC(=C2)C)([H])C(C)=C</smiles> is A hydroxy-cannabidiol that is cannabidiol in which one of the two hydrogens at position 3 of the pentyl chain has been replaced by a hydroxy group. It is a metabolite of cannabidiol by human liver microsomes. It has the role of human xenobiotic metabolite .   It is also related to or classified as secondary alcohol  . It is also related to or classified as hydroxy-cannabidiol , resorcinols , olefinic compound .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=CC=C3C(F)(F)F)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=CC=C3C(F)(F)F)N=N2)[C@@H](C)CO</smiles> is (8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C)N=N2)[C@@H](C)CO</smiles> is (8S,9S)-9-[(dimethylamino)methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC/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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA(4-).


The molecule <smiles>CC(C[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)[NH2+]C)C=O</smiles> is a cationic ergot alkaloid that is the conjugate acid of dihydrochanoclavine-I aldehyde, obtained by protonation of the secondary amino group; major species at pH 7.3. It is an ergot alkaloid, an organic cation and an ammonium ion derivative. It is a conjugate acid of a dihydrochanoclavine-I aldehyde.


The molecule <smiles>C1=CC(=CC(=C1)[O-])C(=O)O</smiles> is a monohydroxybenzoate that is the conjugate base of 3-hydroxybenzoic acid. It has a role as a bacterial metabolite and a plant metabolite. It derives from a benzoate. It is a conjugate base of a 3-hydroxybenzoic acid.


The molecule <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CNC)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CNC)[C@@H](C)CO</smiles> is N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(C)C(C(=O)O)N</smiles> is a branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isopropyl group. It has a role as a plant metabolite and a Daphnia magna metabolite. It is a branched-chain amino acid and an alpha-amino acid. It contains an isopropyl group. It is a conjugate base of a valinium. It is a conjugate acid of a valinate.


The molecule <smiles>C1=CC=C(C=C1)O[C@@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O</smiles> is a ribose derivative that is the 5-phospho derivative of phenyl alpha-D-ribofuranoside. It is a ribose monophosphate, a pentoside and a ribose derivative. It derives from an alpha-D-ribose.


The molecule <smiles>C1CC2=CC=CC=C2N(C3=C1C=CC(=C3)NC(=O)CCN4CCOCC4)C(=O)CN5CCOCC5</smiles> <smiles>C1CC2=CC=CC=C2N(C3=C1C=CC(=C3)NC(=O)CCN4CCOCC4)C(=O)CN5CCOCC5</smiles> is 3-(4-morpholinyl)-N-[11-[2-(4-morpholinyl)-1-oxoethyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]propanamide.  It is also related to or classified as dibenzoazepine  . It is also related to or classified as morpholines .


The molecule <smiles>C1=CC=C2C(=C1)C(=C[NH+]2)CC(C(=O)O)N</smiles> is an alpha-amino-acid radical cation. It derives from a tryptophan. It is a conjugate acid of a tryptophanyl radical.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)([O-])OCC(COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)O)O</smiles> is a 2-monolysocardiolipin(2-) obtained by deprotonation of the phosphate OH groups of 1,1'-dilinoleoyl-2-oleoyl monolysocardiolipin; major species at pH 7.3. It is a conjugate base of a 1,1'-dilinoleoyl-2-oleoyl monolysocardiolipin.


The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H]([13CH2]O)O)O)O)O)O</smiles> is a glucitol that is D-glucitol in which the carbon at position 1 is the (13)C isotope. It is a glucitol and a (13)C-modified compound.


The molecule <smiles>COC1=CC(=CC(=C1OC)O)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a glycosyloxyisoflavone that is irigenin substituted by a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a hydroxyisoflavone, a monosaccharide derivative, a member of 4'-methoxyisoflavones and a 7-hydroxyisoflavones 7-O-beta-D-glucoside. It derives from an irigenin.


The molecule <smiles>[Cl-].CC(CCc1ccc(O)cc1)[NH2+]CCc1ccc(O)c(O)c1</smiles> <smiles>[Cl-].CC(CCc1ccc(O)cc1)[NH2+]CCc1ccc(O)c(O)c1</smiles> is the hydrochloride salt of dobutamine.  A beta1-adrenergic receptor agonist that has cardiac stimulant action without evoking vasoconstriction or tachycardia, it is used to increase the contractility of the heart in the management of acute heart failure. It has the role of beta-adrenergic agonist . It has the role of sympathomimetic agent . It has the role of cardiotonic drug . It is also related to or classified as hydrochloride .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=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 polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), an (11Z)-Delta(11)-fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoyl-CoA.


The molecule <smiles>[O-]C(=O)Cc1ccc([O-])c(c1)[N+]([O-])=O</smiles> <smiles>[O-]C(=O)Cc1ccc([O-])c(c1)[N+]([O-])=O</smiles> is the dianion obtained by deprotonation of the phenol and carboxy functions of  (4-hydroxy-3-nitrophenyl)acetic acid. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as phenolate anion .


The molecule <smiles>C[C@H]([C@H]1C(=O)N[C@H](C2=NC(=CO2)C(=O)N[C@H](C3=NC(=CS3)C(=O)N[C@H](C(=O)N1)C(C)C)C(C)C)C(C)C)O</smiles> is a homodetic cyclic peptide that consists of L-valine and L-threonine as the amino acid residues. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide, a macrocycle, a member of 1,3-thiazoles, an organic heterotricyclic compound, a member of 1,3-oxazoles and a secondary carboxamide.


The molecule <smiles>Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1S([O-])(=O)=O</smiles> <smiles>Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1S([O-])(=O)=O</smiles> is an organosulfonate oxoanion that is the conjugate base of 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid, obtained by deprotonation of the sulfo group. It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a quercetin O-glucoside that is quercetin with a beta-D-glucosyl residue attached at position 3. Isolated from Lepisorus contortus, it exhibits antineoplastic activityand has been found to decrease the rate of polymerization and sickling of red blood cells It has a role as an antineoplastic agent, a plant metabolite, a bone density conservation agent, an osteogenesis regulator, an antioxidant, a histamine antagonist and an antipruritic drug. It is a quercetin O-glucoside, a tetrahydroxyflavone, a beta-D-glucoside and a monosaccharide derivative. It derives from a beta-D-glucose. It is a conjugate acid of a quercetin 3-O-beta-D-glucopyranoside(1-).


The molecule <smiles>[O-]C(=O)c1ccccc1C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34</smiles> <smiles>[O-]C(=O)c1ccccc1C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34</smiles> is rhodamine 101. It has the role of fluorochrome . It is also related to or classified as iminium betaine , organic heteroheptacyclic compound .


The molecule <smiles>O=[13C]([13C]([13C]([H])([H])[H])([2H])[2H])[13C](O)=O</smiles> <smiles>O=[13C]([13C]([13C]([H])([H])[H])([2H])[2H])[13C](O)=O</smiles> is 2-oxobutyric acid-(13)C4,3,3-d2. It is also related to or classified as (13)C-modified compound , deuterated compound .


The molecule <smiles>CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C=C/C4=CC5=C(C=C4)OCO5)O</smiles> is an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of (E,E)-piperonyl-CoA; major species at pH 7.3. It is an acyl-CoA(4-) and a member of benzodioxoles. It is a conjugate base of an (E,E)-piperonyl-CoA.


The molecule <smiles>CCCCCCCCCCCC(=O)OCCCCCC(C)C</smiles> is a dodecanoate ester resulting from the formal condensation of the carboxy group of dodecanoic acid with the hydroxy group of 6-methylheptan-1-ol. It derives from a 6-methylheptan-1-ol.


The molecule <smiles>CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)(C)O)C)C)C)CC(C)(C)O)C)C(C)C)CC(C)C)C)C</smiles> is a cyclosporin A derivative that is cyclosporin A in which residues 6 and 9 (both N-methylleucine) have undergone oxidation so a to introduce a hydroxy group at position 4 (the carbon bearing the two methyl groups) in each case. It has a role as a drug metabolite. It is a cyclosporin A derivative and a tertiary alcohol. It derives from a cyclosporin A metabolite M1.


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)[O-])O)O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin E3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin E3.


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(CNc1ccccc1)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(CNc1ccccc1)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC</smiles> is A  carboxylic ester that is a modified acyl glycerol with linolenyl and linoleyl entities at C-1 and C-2, respectively; and an anilino moiety at C-3. Its functional parent is linoleic acid . Its functional parent is alpha-linolenic acid . Its functional parent is PAP . It is also related to or classified as carboxylic ester  .


The molecule <smiles>Oc1ccc(CC([O-])=O)cc1[N+]([O-])=O</smiles> <smiles>Oc1ccc(CC([O-])=O)cc1[N+]([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of (4-hydroxy-3-nitrophenyl)acetic acid, obtained by deprotonation of the carboxy group. It is a conjugate acid of (3-nitro-4-oxidophenyl)acetate . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)NC5=CC=CC=C5</smiles> <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)NC5=CC=CC=C5</smiles> is (6S,7R,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-phenyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CO[C@@H]1O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CO[C@@H]1O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is methyl 6-O-acetyl-beta-D-galactoside. It is also related to or classified as 6-O-acetyl-beta-D-galactoside  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>CC(C)CCCCCCCCCCCCC(=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 methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of isopalmitic acid It is a methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of an isopalmitoyl-CoA(4-).


The molecule <smiles>CC1=CC(=NC2=C1C(=C(C=C2NC(C)CCCN)OC)OC3=CC=CC(=C3)C(F)(F)F)OC</smiles> is an aminoquinoline that is 8-aminoquinoline which is substituted by methoxy groups at positions 2 and 6, a methyl group at position 4, and a m-(trifluoromethyl)phenoxy group at position 5, and in which the amino substituent at position 8 is itself substituted by a 5-aminopentan-2-yl group. It is a member of (trifluoromethyl)benzenes, an aminoquinoline, an aromatic ether, a primary amino compound and a secondary amino compound.


The molecule <smiles>C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CC2=CNC3=C2C=CC(=C3)O</smiles> is an N-acyl-amino acid obtained by formal condensation of the carboxy group of 6-hydroxyindole-3-acetic acid with the amino group of phenylalanine. It has a role as an Arabidopsis thaliana metabolite. It is a phenylalanine derivative, a member of hydroxyindoles, a N-acyl-amino acid and a secondary carboxamide. It derives from an indole-3-acetic acid.


The molecule <smiles>C[C@@H](O)c1ccccc1</smiles> <smiles>C[C@@H](O)c1ccccc1</smiles> is the (R)-enantiomer of 1-phenylethanol. It has the role of animal metabolite . It is also related to or classified as 1-phenylethanol  .


The molecule <smiles>C(C/C=C\C=C\[C@H](CCCCC)OO)CCCCCCCC(=O)O</smiles> <smiles>C(C/C=C\C=C\[C@H](CCCCC)OO)CCCCCCCC(=O)O</smiles> is A hydroperoxy fatty acid that is (11Z,13E)-icosadienoic acid in which the pro-S hydrogen at position 15 has been replaced by a hydroperoxy group. It is a conjugate acid of (15S)-hydroperoxy-(11Z,13E)-icosadienoate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroperoxy polyunsaturated fatty acid  .


The molecule <smiles>C(COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])[NH+]=C(N)NP(=O)([O-])[O-]</smiles> is an alpha-amino-acid anion obtained via deprotonation of the carboxy and phoisphate groups as well as protonation of the amino and guanidino groups of N-phospho-L-lombricine; major species at pH 7.3. It is an alpha-amino-acid anion and an organophosphate oxoanion. It is a conjugate base of a N-phospho-L-lombricine.


The molecule <smiles>Cc1ccc(cc1)S(=O)(=O)NCl</smiles> <smiles>Cc1ccc(cc1)S(=O)(=O)NCl</smiles> is toluene-p-sulfonamide chlorinated at nitrogen. Its functional parent is toluene-4-sulfonamide . It is a conjugate acid of chloro(p-tolylsulfonyl)azanide . It is also related to or classified as sulfonamide  .


The molecule <smiles>COC(=O)C1=CC(=C(C=C1)O)OC2=C(C=CC(=C2)C(=O)OC)O</smiles> is a benzoate ester that is methyl 4-hydroxybenzoate bearing a 2-hydroxy-5-(methoxycarbonyl)phenoxy group at position 3. It is isolated from the rhizomes of Imperata cylindrica and has been found to exhibit inhibitory activity against 5-lipoxygenase. It has a role as an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor and a plant metabolite. It is an aromatic ether, a member of phenols, a benzoate ester and a methyl ester.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)N=N2)[C@@H](C)CO</smiles> is 4-fluoro-N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide. 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)/C=C/C=C(\\C)/C=C/C=C(\\C)/C(=O)O)/C)/C)C</smiles> is an apo carotenoid triterpenoid that is 4,4'-diapolycopene in which one of the terminal methyl groups has been replaced by a carboxy group. It has a role as a bacterial metabolite. It is an apo carotenoid triterpenoid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a 4,4'-diapolycopene. It is a conjugate acid of a 4,4'-diapolycopen-4-oate.


The molecule <smiles>C/C(=C\\CC/C(=C/C[C@]12[C@H](O1)[C@@H](C(=CC2=O)CO)O)/C)/CC/C=C(\\C)/CO</smiles> is a class I yanuthone that is 22-deacetoxyyanuthone A in which one of the hydrogens of the trans-terminal methyl groups of the sesquiterpenoid side-chain has been replaced by a hydroxy group. It has a role as an Aspergillus metabolite. It is a class I yanuthone and a triol. It derives from a 22-deacetylyanuthone A.


The molecule <smiles>C1=CC(=C(C=C1/C(=C/2\\C=CC(=O)C(=C2)C(=O)O)/C3=CC(=C(C=C3)[O-])C(=O)[O-])C(=O)O)[O-]</smiles> is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of aurintricarboxylic acid. It is a conjugate base of an aurintricarboxylic acid.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#35-CoA; major species at pH 7.3. It is a conjugate base of an oscr#35-CoA.


The molecule <smiles>CC1=CC=C(S1)C2=NN=C(O2)C3=CC=CC=C3Cl</smiles> is a 1,3,4-oxadiazole substituted by a 2-chlorophenyl group at position 2 and a 5-methyl-2-thienyl group at position 5. It is a member of thiophenes, a member of 1,3,4-oxadiazoles and a member of monochlorobenzenes.


The molecule <smiles>CC/C=C\\C/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])O</smiles> is a 14-HDoHE(1-) that is the conjugate base of (14R)-HDoHE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (14R)-HDoHE. It is an enantiomer of a (14S)-HDoHE(1-).


The molecule <smiles>C(C/C=C\C=C\[C@H](CCCCC)OO)CCCCCCCC(=O)[O-]</smiles> <smiles>C(C/C=C\C=C\[C@H](CCCCC)OO)CCCCCCCC(=O)[O-]</smiles> is A hydroperoxy polyunsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (15S)-hydroperoxy-(11Z,13E)-icosadienoic acid. Major species at pH 7.3. It is also related to or classified as hydroperoxy polyunsaturated fatty acid anion  .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCC(=O)O</smiles> is a heptadecenoic acid in which the double bond is located at the 8-9 position and has Z configuration. It is a heptadecenoic acid and a straight-chain fatty acid.


The molecule <smiles>C1C=CN(C(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O</smiles> is a member of the class of pyrimidine ribonucleosides that is zebularine in which the double bond between positions 3 and 4 of the pyrimidone ring has been reduced to a single bond. It is a pyrimidone and a member of pyrimidine ribonucleosides. It derives from a zebularine.


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CCC)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CCC)C</smiles> is 1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC(/C=C/Cl)(C#C)O</smiles> is propargyl alcohol in which the methylene hydrogens are substituted by ethyl and 2-chlorovinyl groups. A hypnotic and sedative, it is used for treatment of insomnia in some cases where an intolerance or allergy to more commonly used drugs exists. It has a role as a sedative. It is a tertiary alcohol, an organochlorine compound, an enyne and a terminal acetylenic compound.


The molecule <smiles>C(=O)(COC(CCCCCCCCCCCCCCCCC)=O)COP(O)(=O)O</smiles> <smiles>C(=O)(COC(CCCCCCCCCCCCCCCCC)=O)COP(O)(=O)O</smiles> is 1-stearoylglycerone 3-phosphate. Its functional parent is dihydroxyacetone . It is a conjugate acid of 1-stearoylglycerone 3-phosphate(2-) . It is also related to or classified as 1-acylglycerone 3-phosphate  .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3OC)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3OC)[C@H](C)CO</smiles> is 1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC(=O)[C@@]([C@@]4(CC3)C)(C5=COC=C5)O)C)C</smiles> is a limonoid that is 17-epiazadiradione substituted by a hydroxy group at position 17. Isolated from Azadirachta indica, it exhibits antineoplastic activity. It has a role as a metabolite, a plant metabolite and an antineoplastic agent. It is an acetate ester, a cyclic terpene ketone, a member of furans, a limonoid, a tetracyclic triterpenoid, a tertiary alcohol and a tertiary alpha-hydroxy ketone. It derives from a 17-epiazadiradione.


The molecule <smiles>O=C1C(C2=CC=C(O)C=C2)=COC3=C1C=CC(=C3)OC4O[C@H]([C@H](O)[C@H]([C@H]4OC)O)C</smiles> <smiles>O=C1C(C2=CC=C(O)C=C2)=COC3=C1C=CC(=C3)OC4O[C@H]([C@H](O)[C@H]([C@H]4OC)O)C</smiles> is Daidzein G3. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol that has stearoyl and oleoyl as the 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol, a 1-stearoyl-2-oleoylglycerol and a diacylglycerol 36:1. It is an enantiomer of a 2-oleoyl-3-stearoyl-sn-glycerol.


The molecule <smiles>C[NH2+][C@@H](CC1=CC=CC=C1)C(=O)[O-]</smiles> is zwitterionic form of N-methyl-L-phenylalanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a N-methyl-L-phenylalanine.


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> <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,7S,8R)-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>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@@H](C)CO</smiles> is N-[(2R,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)O)OC)C(C(CO)O)O</smiles> is a guaiacyl lignin that is guaiacylglycerol in which the hydrogen on the 2-hydroxy function has been replaced by a 4-(1,2,3-trihydroxypropan-1-yl)-2,6-dimethoxyphenyl group. It has a role as a plant metabolite. It is a guaiacyl lignin, a member of phenols, a dimethoxybenzene, a secondary alcohol and a primary alcohol. It derives from a guaiacylglycerol.


The molecule <smiles>OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc3oc(cc(=O)c3c2O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc3oc(cc(=O)c3c2O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A disaccharide derivative that is the 2"-O-beta-D-glucosyl derivative of isovitexin . It has the role of metabolite . Its functional parent is isovitexin . It is a conjugate acid of isovitexin 2''-O-beta-D-glucoside(1-) . It is also related to or classified as C-glycosyl compound , trihydroxyflavone , disaccharide derivative .


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O</smiles> is a nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of CTP; major species present at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a CTP.


The molecule <smiles>CC(=CCC1=C(C=CC(=C1)C2=CC(=C(C(=C2OC)O)C3=CC(=C(C=C3)O)O)OC)O)C</smiles> is a para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6', a prenyl group at position 3'' and hydroxy groups at positions 2', 3, 4 and 4''. Isolated from the fungus, Aspergillus taichungensis, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a para-terphenyl, a member of catechols and a dimethoxybenzene.


The molecule <smiles>C=1C=C2C(=CC1)NC=C2C[C@@H](C([C@H](CC)C)=O)O</smiles> <smiles>C=1C=C2C(=CC1)NC=C2C[C@@H](C([C@H](CC)C)=O)O</smiles> is xenocyloin B. It is also related to or classified as xenocyloin  . It is also related to or classified as secondary alpha-hydroxy ketone  .


The molecule <smiles>CC(=CCC1=C(C=CC(=C1)/C=C\\2/C(=C(C(=O)O2)C3=CC(=C(C=C3)O)CC=C(C)C)[O-])O)C</smiles> is conjugate base of aspulvinone H arising from selective deprotonation of the butenolide OH group; major species at pH 7.3. It is a conjugate base of an aspulvinone H.


The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H]1CC=CC(=O)O1)O)O)O)O)O</smiles> is a member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one substituted by a 2,4,6,8,10-pentahydroxypentacosyl group at position 6. It has been isolated from Cryptocarya species. It has a role as a plant metabolite. It is a member of 2-pyranones and a pentol.


The molecule <smiles>C[C@@H]1CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C</smiles> <smiles>C[C@@H]1CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C</smiles> is LSM-12947. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[Tl]</smiles> is a metallic element first identified and named from the brilliant green line in its flame spectrum (from Greek thetaalphalambdalambdaomicronsigma, a green shoot).


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)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)O)O)NC(=O)C)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[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)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)O)O)NC(=O)C)O)O)NC(=O)C)O</smiles> is an amino oligosaccharide that is a branched tridecasaccharide derivative in which beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)-alpha-D-mannosyl and beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-alpha-D-mannosyl branched pentasaccharide units are linked (1->6) and (1->3) respectively to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide. It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3</smiles> is N-[(4S,7S,8S)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1COCCOCCOCCO1</smiles> is a crown ether that is cyclododecane in which the carbon atoms at positions 1, 4, 7 and 10 have been replaced by oxygen atoms. It is a crown ether and a saturated organic heteromonocyclic parent.


The molecule <smiles>COC(CNC(=O)N)C[203Hg]Cl</smiles> is chlormerodrin containing the radioactive isotope (203)Hg. It was formerly used as a diagnostic aid in determination of renal function. It has a role as a radioactive imaging agent. It is a chlormerodrin and an isotopically modified compound.


The molecule <smiles>C1CC(C1)C(=O)N2[C@H]([C@H](C23CN(C3)CCC(F)(F)F)C4=CC=CC=C4)CO</smiles> <smiles>C1CC(C1)C(=O)N2[C@H]([C@H](C23CN(C3)CCC(F)(F)F)C4=CC=CC=C4)CO</smiles> is cyclobutyl-[(2R,3R)-2-(hydroxymethyl)-3-phenyl-6-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-1-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)O)CC=C(C)C)O)C</smiles> is a member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1, 3, 6 and 7, an oxo group at position 9 and prenyl groups at positions 2 and 8. Isolated from the stems of Cratoxylum cochinchinense, it exhibits antitumour activity. It has a role as an antineoplastic agent, a protein kinase inhibitor and a plant metabolite. It is a member of xanthones and a member of phenols.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[[(3R,9R,10R)-16-benzamido-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]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=1C(=CC=C(C1)C(CC(=O)[O-])C[NH3+])Cl</smiles> <smiles>C=1C(=CC=C(C1)C(CC(=O)[O-])C[NH3+])Cl</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of baclofen. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O</smiles> is a quinolone that is quinolin-4(1H)-one bearing cyclopropyl, carboxylic acid, fluoro and piperazin-1-yl substituents at positions 1, 3, 6 and 7, respectively. It has a role as an antiinfective agent, a topoisomerase IV inhibitor, an antibacterial drug, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, a DNA synthesis inhibitor, an antimicrobial agent, an environmental contaminant and a xenobiotic. It is a quinolone antibiotic, a fluoroquinolone antibiotic, a N-arylpiperazine, a quinolone, an aminoquinoline and a quinolinemonocarboxylic acid.


The molecule <smiles>C(CO[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)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O)N</smiles> is an alpha-D-glucoside that is the 2-aminoethyl glycoside of a tetrasaccharide consisting of two beta-D-glucosyl residues, an alpha-D-glucosyl residue and (at the reducing end) an alpha-D-galactosyl residue, all linked sequentially (1->4). It is an alpha-D-galactoside and a tetrasaccharide derivative.


The molecule <smiles>CC(C(O)=O)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> <smiles>CC(C(O)=O)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 A member of the class of malonyl-CoAs that is  malonyl-CoA carrying a methyl group on the malony side chain. It has the role of human metabolite . Its functional parent is methylmalonic acid . It is a conjugate acid of methylmalonyl-CoA(5-) . It is also related to or classified as malonyl-CoAs .


The molecule <smiles>C/C=C(\\C)/C(=O)OC[C@@]12[C@H](CCC[C@@]1(COC(=O)C)O)[C@@]([C@@H](C[C@@H]2O)C)(C)CCC3=CC(=O)OC3</smiles> is a diterpene lactone isolated from the whole plant Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, a carbobicyclic compound, a butenolide, an acetate ester, an enoate ester and a diol. It derives from a tiglic acid.


The molecule <smiles>C=1(C(=CC(=CC1O)CCCCC)O)[C@H]2[C@](C[C@H](C(=C2)C)O)([H])C(C)=C</smiles> <smiles>C=1(C(=CC(=CC1O)CCCCC)O)[C@H]2[C@](C[C@H](C(=C2)C)O)([H])C(C)=C</smiles> is A hydroxy-cannabidiol that is cannabidiol in which the 6-pro-R hydrogen of the cyclohexene ring has been replaced by a hydroxy group. It is one of the main metabolites of cannabidiol by human liver microsomes, produced by CYP3A. It has the role of human xenobiotic metabolite .   It is also related to or classified as secondary alcohol  . It is also related to or classified as hydroxy-cannabidiol , resorcinols , olefinic compound .


The molecule <smiles>CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCCC(=O)C(=O)O)SC1)C(=O)O</smiles> is a cephalosporin having an acetoxy group at the 3-position and a 5-carboxy-5-oxopentanamido group at the 7-position. It is a conjugate acid of a (7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanate(2-).


The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)[O-])O</smiles> is a phenolate anion obtained by deprotonation of the hydroxy group located at the position ortho to the carbonyl group of isoliquiritigenin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an isoliquiritigenin.


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]2C(=O)N)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3C(=O)N)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)C)O[C@@H]5[C@H]([C@@H]([C@H](O[C@H]5O[C@@H]6[C@@H]([C@H]([C@H](O[C@@H]6C(=O)N)O[C@@H]7[C@@H]([C@H]([C@H](O[C@@H]7C(=O)N)O[C@@H]8[C@H]([C@@H](O[C@@H]([C@H]8O)C)O)NC(=O)C)NC(=O)C)O)NC(=O)C)O)C)NC=O)O)NC(=O)C)NC(=O)C)O)NC(=O)C)O)O)O)NC=O</smiles> is an amino octasaccharide comprising two units, linked (1->2), of an amino tetrasaccharide, each unit consisting of 4-deoxy-4-formamido-beta-D-quinovose residue, two 2-acetamido-2-deoxy-alpha-D-galacturonamide residues and an N-acetyl-beta-D-quinovosamine residue linked in a (1->4), (1->4), (1->3) sequence.


The molecule <smiles>[Cl-].Nc1ccc2c(-c3ccccc3C(O)=O)c3ccc(N)cc3[o+]c2c1</smiles> <smiles>[Cl-].Nc1ccc2c(-c3ccccc3C(O)=O)c3ccc(N)cc3[o+]c2c1</smiles> is rhodamine 110. It has the role of fluorochrome . It is also related to or classified as organic chloride salt , xanthene dye .


The molecule <smiles>[2H]C([2H])([2H])C([2H])(C(=O)O[2H])N([2H])[2H]</smiles> is a deuterated compound that is is an isotopologue of alanine in which all seven hydrogen atoms have been replaced by deuterium. It is a deuterated compound and an alanine.


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 2-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>S=P1(O[C@@]2([C@](O[C@@H](N3C4=NC=NC(N)=C4N=C3)[C@@H]2O)(CO1)[H])[H])O</smiles> <smiles>S=P1(O[C@@]2([C@](O[C@@H](N3C4=NC=NC(N)=C4N=C3)[C@@H]2O)(CO1)[H])[H])O</smiles> is Adenosine, cyclic 3',5'-[hydrogen [p(s)]-phosphorothioate]. It is also related to or classified as nucleoside 3',5'-cyclic phosphorothioate .


The molecule <smiles>[Cr]</smiles> is a chromium group element atom that has atomic number 24. It has a role as a micronutrient. It is a chromium group element atom and a metal allergen.


The molecule <smiles>C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl</smiles> is a pyridinecarboxamide obtained by formal condensation of the carboxy group of 2-chloronicotinic acid with the amino group of 4'-chlorobiphenyl-2-amine. A fungicide active against a broad range of fungal pathogens including Botrytis spp., Alternaria spp. and Sclerotinia spp. for use on a wide range of crops including fruit, vegetables and ornamentals. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor, an environmental contaminant, a xenobiotic and an antifungal agrochemical. It is a member of biphenyls, a pyridinecarboxamide, a member of monochlorobenzenes and an anilide fungicide. It derives from a nicotinic acid.


The molecule <smiles>O=C(OCCC1=CC=C(O)C=C1)CC2=CC=C(O)C=C2</smiles> <smiles>O=C(OCCC1=CC=C(O)C=C1)CC2=CC=C(O)C=C2</smiles> is 4-Hydroxyphenethyl 2-(4-hydroxyphenyl)acetate. It is also related to or classified as alcohol  . It is also related to or classified as phenols  .


The molecule <smiles>C1=CC=C2C(=C1)C(=O)C=CN2</smiles> is a quinolone that is 1,4-dihydroquinoline substituted by an oxo group at position 4. It is a tautomer of a quinolin-4-ol.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=CC=C3OC)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=CC=C3OC)[C@H](C)CO</smiles> is (8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-9-[[(2-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCC(=O)CC</smiles> is a dialkyl ketone that is hexane in which the two methylene protons at position 3 have been replaced by an oxo group. It has a role as a human urinary metabolite, a human xenobiotic metabolite, an insect attractant, a plant metabolite and a bacterial xenobiotic metabolite. It derives from a hydride of a hexane.


The molecule <smiles>C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@@H](CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> is a dialkylglycerol that is glycerol alkylated at positions 1 and 2 by phytanyl groups with (R)-configuration at position 2.


The molecule <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NO3)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NO3)OC[C@H]1C)C)OC)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OCC[NH3+])O)O</smiles> is conjugate base of CDP-ethanolamine arising from deprotonation of the phosphate OH groups and protonation of the amino group; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a CDP-ethanolamine.


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A triglyceride formed by esterification of the three hydroxy groups of glycerol with oleic acid. Triolein is one of the two components of Lorenzo's oil. It has the role of plant metabolite . It has the role of Caenorhabditis elegans metabolite . Its functional parent is oleic acid . It is also related to or classified as triglyceride  .


The molecule <smiles>CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)(C)O)C)C)C)CC(C)C)C)C(C)C)CC(C)(C)O)C)C</smiles> is a cyclosporin A derivative that is cyclosporin A in which residues 4 and 9 (both N-methylleucine) have undergone oxidation so as to introduce a hydroxy group at position 4 (the carbon bearing the two methyl groups) in each case. It has a role as a drug metabolite. It is a cyclosporin A derivative and a tertiary alcohol. It derives from a cyclosporin A metabolite M1.


The molecule <smiles>CSC(=NCCC[C@@H](C(=O)O)N)N</smiles> is an L-arginine derivative in which the guanidino NH2 group of L-arginine is replaced by a methylsufanyl group. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a neuroprotective agent. It is a L-arginine derivative, a L-ornithine derivative, a non-proteinogenic L-alpha-amino acid and an imidothiocarbamic ester.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O</smiles> is a glycosylgalactose consisting of an alpha-L-fucopyranose residue and a D-galactopyranose residue joined in sequence by a (1->6) glycosidic bond. It derives from an alpha-L-fucose and a D-galactopyranose.


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 a glycosyl alditol consisting of D-glucitol in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranosyl derivative.


The molecule <smiles>CCCCCCC1=C(C(=O)OC1=O)CC(=O)O</smiles> is a cyclic dicarboxylic anhydride that is furan-2,5-dione substituted by at position 3 by a carboxymethyl group and a hexyl group at position 4. It has a role as a metabolite. It is a cyclic dicarboxylic anhydride, a member of furans and a dioxo monocarboxylic acid.


The molecule <smiles>CC(C(=O)O)(C(=O)OC)N</smiles> is a dicarboxylic acid monoester that is alanine in which the hydrogen at position 2 is substituted by a methoxycarbonyl group. It is a methyl ester, a dicarboxylic acid monoester, an alpha-amino acid ester and an alanine derivative.


The molecule <smiles>C[C@H]1CC\C=C(C)\CC[C@H](\C=C\1)C(C)(C)O</smiles> <smiles>C[C@H]1CC\C=C(C)\CC[C@H](\C=C\1)C(C)(C)O</smiles> is A germacrane sesquiterpenoid obtained from germacrane by hydroxylation at C(11) together with dehydrogenation across the C(1)-C(10) and C(5)-C(6) bonds. It is also related to or classified as tertiary alcohol  . It is also related to or classified as germacrane sesquiterpenoid .


The molecule <smiles>C[C@@]12CCC(=O)C(C1=C(C(=O)[C@]3([C@]2(CC(=C)[C@@]4([C@@H]3C(=O)O[C@](C4=O)(C)C(=O)OC)C)O)C)O)(C)C</smiles> is a tetracyclic meroterpenoid that is isolated from Aspergillus terreus. It has a role as a toxin and an Aspergillus metabolite. It is a meroterpenoid, an organic heterotetracyclic compound, a terpene lactone, a cyclic terpene ketone, a methyl ester, an enone, an enol and a sesterterpenoid.


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])OP(=O)([O-])OC[C@H]([C@H]([C@H](CN1C2=C(CC3=C1NC(=O)NC3=O)C=CC(=C2)O)O)O)O</smiles> is tetraanion of 1,5-dihydrocoenzyme F420 arising from deprotonation of acidic OH groups from carboxylic acid and phosphate functions. It is a conjugate base of a 1,5-dihydrocoenzyme F420.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)CC(=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 an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (15Z)-3-oxotetracosenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (15Z)-3-oxotetracosenoyl-CoA.


The molecule <smiles>[H][C@@]12CCC3=C(CC[C@]3(C)[C@H](C)CC\C=C(/C)CCC3OC3(C)C)[C@@]1(C)CC[C@H](O)C2(C)C</smiles> <smiles>[H][C@@]12CCC3=C(CC[C@]3(C)[C@H](C)CC\C=C(/C)CCC3OC3(C)C)[C@@]1(C)CC[C@H](O)C2(C)C</smiles> is thalianol epoxide. Its functional parent is thalianol . It is also related to or classified as epoxide  .


The molecule <smiles>C(/C(=C\\C(=O)O)/C(=O)O)C(=O)C(=O)O</smiles> is a 4-oxo derivative of but-1-ene-1,2,4-tricarboxylic acid with (E)-stereochemistry about the C=C bond. It derives from a but-1-ene-1,2,4-tricarboxylic acid. It is a conjugate acid of a (1E)-4-oxobut-1-ene-1,2,4-tricarboxylate.


The molecule <smiles>OCC(O)CNc1ccccc1</smiles> <smiles>OCC(O)CNc1ccccc1</smiles> is A glycol that is a derivative of glycerol in which one of the hydroxy groups is replaced by an anilino group. Its functional parent is aniline . Its functional parent is glycerol . It is also related to or classified as glycol  . It is also related to or classified as secondary amine  .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N([C@H]2CO)C(=O)C)CN(C(C)C)C(=O)COC</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N([C@H]2CO)C(=O)C)CN(C(C)C)C(=O)COC</smiles> is LSM-40743. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C(C(=O)O)NC(=O)O</smiles> is a glycine derivative in which one of the hydrogens attached to the amino group bas been replaced by a carboxy group.


The molecule <smiles>[C@H]1([C@H](C([C@H]([C@H](C1O)O)O)OP(=O)(O)O)O)O</smiles> is a myo-inositol monophosphate. It has a role as an algal metabolite and a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 4-phosphate(2-).


The molecule <smiles>N1C(N=C2C(C1=O)=NC=C(N2C[C@@H]([C@@H](CCC)O)O)C)=O</smiles> <smiles>N1C(N=C2C(C1=O)=NC=C(N2C[C@@H]([C@@H](CCC)O)O)C)=O</smiles> is A pteridine that is lumazine substituted with a 1,4-dideoxy-1-D-ribityl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). Its functional parent is ribitol . Its functional parent is lumazine . It is also related to or classified as pteridines .


The molecule <smiles>CC1=C(SC(=N1)C2=CC=CS2)NC(=O)NC3=CC=C(C=C3)Cl</smiles> is an member of the class of phenylureas that is urea having 4-chlorophenyl and 4-methyl-2-(thiophen-2-yl)-1,3-thiazol-5-yl groups attached at positions 1 and 3 respectively. It is a member of thiophenes, a member of 1,3-thiazoles, a member of monochlorobenzenes and a member of phenylureas.


The molecule <smiles>CC1=C2C(=O)CC(OC2=CC3=C1OC(=O)C4=C(C(=C(C(=C4O3)C=O)O)Cl)C)(C)C</smiles> is a member of the class of depsidones that is 3,4-dihydro-2H,7H-chromeno[7,6-b][1,4]benzodioxepine substituted by a chloro group at position 9, a hydroxy group at position 10, methyl groups at positions 2, 2, 5 and 8, a formyl group at position 11 and oxo groups at positions 4 and 7. Isolated from Chaetomium brasiliense it exhibits antimalarial and cytotoxic activities. It has a role as an antimalarial, an antineoplastic agent and a Chaetomium metabolite. It is an aldehyde, a member of depsidones, a member of phenols, an organic heterotetracyclic compound and an organochlorine compound.


The molecule <smiles>CSCCCCCC[C@@H](C(=O)O)NO</smiles> is an N-hydroxy-L-polyhomomethionine in which there are six methylene groups between the alpha-carbon and sulfur atoms. It is a N-hydroxy-L-polyhomomethionine and a N-hydroxytetrahomomethionine. It is a conjugate acid of a N-hydroxy-L-tetrahomomethioninate.


The molecule <smiles>Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1S(O)(=O)=O</smiles> <smiles>Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1S(O)(=O)=O</smiles> is A dihydroxyanthraquinone that is 1,2-dihydroxyanthraquinone compound carrying an additional sulfo substituent at the 3-position. The monosodium salt is the biological stain 'alizarin red S'. It has the role of histological dye . It is a conjugate acid of 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate . It is also related to or classified as organosulfonic acid  . It is also related to or classified as dihydroxyanthraquinone  .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)[C@H](C)CO)C)CN(C)C</smiles> is N'-(2-aminophenyl)-N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-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]heptanediamide. 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[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@]3([H])[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(C)=O)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1</smiles> <smiles>[H][C@@]1(C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@]3([H])[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(C)=O)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1</smiles> is A tetracyclic diterpenoid that is paclitaxel with the N-benzyloxycarbonyl group replaced by N-tert-butoxycarbonyl, and the acetoxy group at position 10 replaced by a hydroxy group. It has the role of antineoplastic agent . It has the role of antimalarial . It has the role of photosensitizing agent . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as tetracyclic diterpenoid .


The molecule <smiles>CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O</smiles> is a N-acyl homoserine lactone that is the monocarboxylic acid amide arising from formal condensation of homoserine lactone with 3-oxododecanoic acid.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC(=CC=C3)OC)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC(=CC=C3)OC)N=N2)[C@@H](C)CO</smiles> is (8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-9-[[(3-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@]1(CC[C@H]2[C@@]3(CCCC([C@H]3CC[C@@]2(O1)C)(C)C)C)C=C</smiles> is a tricyclic diterpenoid that is isolated from plants and fungi and exhibits anti-bacterial protperties. It has a role as a plant metabolite, an antibacterial agent and a fungal metabolite. It is a labdane diterpenoid, a cyclic ether, an organic heterotricyclic compound and a tricyclic diterpenoid.


The molecule <smiles>O=C(OC)NC1=COC(=C1)C(=O)NC2=COC(=C2)C(=O)NCCC3=CC=CC=C3</smiles> <smiles>O=C(OC)NC1=COC(=C1)C(=O)NC2=COC(=C2)C(=O)NCCC3=CC=CC=C3</smiles> is Proximicin G. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(2,5-difluorophenyl)-3-[(4R,7R,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]urea. 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([C@H]([C@@H](C1O)O)O)OP(=O)([O-])[O-])O)O</smiles> is a myo-inositol phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1D-myo-inositol 5-phosphate; major species at pH 7.3. It is a conjugate base of a 1D-myo-inositol 5-phosphate.


The molecule <smiles>CCCCCCCCCCCCO[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)O)O)O)O)O</smiles> is a glycoside resulting from attachment of a dodecyl group to the reducing-end anomeric centre of a beta-maltose molecule. It has a role as a detergent. It is a glycoside and a disaccharide derivative. It derives from a hydride of a beta-maltose.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-cyclohexyl-3-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-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>CCCCNCC(=O)NC1=C(C=CC=C1Cl)C</smiles> is an amino acid amide amide in which N-butylglycine and 2-chloro-6-methylaniline have combined to form the amide bond; used as a local anaesthetic (amide caine). It has a role as a local anaesthetic. It is an amino acid amide and a member of monochlorobenzenes.


The molecule <smiles>C1CCC2=NN=NN2CC1</smiles> is an organic heterobicyclic compound that is 1H-tetrazole in which the hydrogens at positions 1 and 5 are replaced by a pentane-1,5-diyl group. A central and respiratory stimulant, it was formerly used for the treatment of cough and other respiratory tract disorders, cardiovascular disorders including hypotension, and pruritis. It is an organic heterobicyclic compound and an organonitrogen heterocyclic compound.


The molecule <smiles>CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)CC[C@]34C)C)O</smiles> is a 3-oxo Delta(4)-steroid that is pregna-4,6-diene-3,20-dione substituted by a hydroxy group at position 17. It has a role as a contraceptive drug, an antineoplastic agent, an appetite enhancer, a progestin and a synthetic oral contraceptive. It is a 20-oxo steroid, a 17alpha-hydroxy steroid, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone.


The molecule <smiles>C[C@@H]1[C@H](C[C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O)O)O[C@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)O)CO)O)C)CO)O)O)O</smiles> is a linear tetrasaccharide comprised of tyvelose, mannose, rhamnose and galactose residues linked alpha(1->3, alpha(1->4) and alpha(1->3), respectively, with alpha configuration at the anomeric centre of the galactose residue.


The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C.O.O.O</smiles> is a hydrate that is the trihydrate form of amoxicillin; a semisynthetic antibiotic, used either alone or in combination with potassium clavulanate (under the trade name Augmentin) for treatment of a variety of bacterial infections. It has a role as an antibacterial drug and an antimicrobial agent. It contains an amoxicillin.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@H]1OC)C)C)CC5=CC=C(C=C5)OC</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@H]1OC)C)C)CC5=CC=C(C=C5)OC</smiles> is N-[(5S,6R,9S)-5-methoxy-8-[(4-methoxyphenyl)methyl]-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H]([C@@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C</smiles> is a triterpenoid saponin that is (22S,24Z)-3beta-hydroxy-26-oxo-22,26-epoxy-9beta,19-cyclolanost-24-en-28-oic acid having a beta-D-glucosyl residue attached at position 3 via a glycosidic bond. It has a role as a plant metabolite. It is a steroid lactone, a triterpenoid saponin and a pentacyclic triterpenoid.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC4=C(C=CC=N4)C=C3)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC4=C(C=CC=N4)C=C3)[C@@H](C)CO</smiles> is (8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(7-quinolinylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CC[C@H]([C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)N)O)O)O)[C@H]2CC[C@]3([C@H]2CC[C@@]4([C@@H]3CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CCCC6(C)C)C)C)C)C</smiles> is a hopanoid that is bacteriohopanetetrol carrying a beta-D-glucosaminyl residue at position 35. It has a role as a bacterial metabolite. It is a hopanoid, a triol, a monosaccharide derivative and a D-glucosaminide. It derives from a bacteriohopane-32,33,34,35-tetrol.


The molecule <smiles>C1=CC=C(C(=C1)C(=O)NCC(=O)O)O</smiles> is an N-acylglycine in which the acyl group is specified as 2-hydroxybenzoyl. It has a role as a uremic toxin and a human xenobiotic metabolite. It is a N-acylglycine and a secondary carboxamide. It derives from a glycine. It is a conjugate acid of a salicylurate.