The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-(4-chlorophenyl)-3-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@]23C[C@]22C[C@@H](OC(C)=O)[C@]4(C)[C@@]5([H])[C@H](C)C[C@@]6(OC[C@@]7(C)O[C@@]67[H])O[C@@]5([H])C[C@@]4(C)[C@]2([H])CC[C@@]3([H])C1(C)C</smiles> <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@]23C[C@]22C[C@@H](OC(C)=O)[C@]4(C)[C@@]5([H])[C@H](C)C[C@@]6(OC[C@@]7(C)O[C@@]67[H])O[C@@]5([H])C[C@@]4(C)[C@]2([H])CC[C@@]3([H])C1(C)C</smiles> is 23-epi-26-deoxyactein. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>CCCCCC1C(O1)C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC(CO)CO</smiles> is a 2-monoglyceride obtained by formal condensation of the carboxy group of 14,15-EET with the 2-hydroxy group of glycerol. It has a role as a human xenobiotic metabolite, a mitogen, a PPARalpha agonist and a human urinary metabolite. It is a 2-monoglyceride, an epoxide and a polyunsaturated fatty ester. It derives from a 14,15-EET.


The molecule <smiles>S(OC[C@H]1O[C@H](O)[C@H](NS(O)(=O)=O)[C@@H](O)[C@@H]1O[C@@H]2OC(=C(O)[C@H](O)[C@H]2O)C(O)=O)(O)(=O)=O</smiles> <smiles>S(OC[C@H]1O[C@H](O)[C@H](NS(O)(=O)=O)[C@@H](O)[C@@H]1O[C@@H]2OC(=C(O)[C@H](O)[C@H]2O)C(O)=O)(O)(=O)=O</smiles> is A disaccharide derivative consisting of alpha-L-threo-hex-4-enopyranuronic acid and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose residues joined by a (1->4) glycosidic bond. It is also related to or classified as enol  . It is also related to or classified as oligosaccharide sulfate , disaccharide derivative .


The molecule <smiles>CC(C)C#C</smiles> is a terminal acetylenic compound that is but-1-yne substituted by a methyl group at position 3. It has a role as a metabolite. It is a terminal acetylenic compound and an alkyne. It derives from a hydride of a but-1-yne.


The molecule <smiles>OC[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H](O)CO</smiles> <smiles>OC[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H](O)CO</smiles> is A heptitol that is heptane-1,2,3,4,5,6,7-heptol that has R-configuration at positions 2, 3, 5 and 6. It has the role of metabolite . It is also related to or classified as heptitol  .


The molecule <smiles>C1=CN(C(=O)NC1=S)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O</smiles> is a thiouridine in which the oxygen replaced by sulfur is that at C-4. It has a role as an affinity label and an antimetabolite. It is a thiouridine and a nucleoside analogue.


The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@]23C[C@]22C[C@@H](OC(C)=O)[C@]4(C)[C@@]5([H])[C@H](C)C[C@]6(OC[C@@]7(C)O[C@@]67[H])O[C@@]5([H])C[C@@]4(C)[C@]2([H])CC[C@@]3([H])C1(C)C</smiles> <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@]23C[C@]22C[C@@H](OC(C)=O)[C@]4(C)[C@@]5([H])[C@H](C)C[C@]6(OC[C@@]7(C)O[C@@]67[H])O[C@@]5([H])C[C@@]4(C)[C@]2([H])CC[C@@]3([H])C1(C)C</smiles> is 26-Deoxyactein. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](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)O)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is (15Z)-tetracosenoyl. It has a role as a mouse metabolite. It derives from a (15Z)-tetracosenoic acid.


The molecule <smiles>CC(=O)NC1=CC=CC(=C1)NC2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4</smiles> is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by phenyl and (3-acetamidophenyl)nitrilo groups, respectively. It is a member of quinazolines, a secondary amino compound, an aromatic amine, an acetamide and a substituted aniline.


The molecule <smiles>[C@@H](CCCNC(N[N+](=O)[O-])=N)(N)C(OC)=O</smiles> <smiles>[C@@H](CCCNC(N[N+](=O)[O-])=N)(N)C(OC)=O</smiles> is an alpha-amino acid ester that is the methyl ester of N(gamma)-nitro-L-arginine. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It is also related to or classified as methyl ester  .  It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as N-nitro compound , L-arginine derivative .


The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C</smiles> <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@]23C[C@]22C[C@@H](OC(C)=O)[C@]4(C)[C@@]5([H])[C@H](C)C[C@]6(O[C@H](O)[C@@]7(C)O[C@@]67[H])O[C@@]5([H])C[C@@]4(C)[C@]2([H])CC[C@@]3([H])C1(C)C</smiles> <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@]23C[C@]22C[C@@H](OC(C)=O)[C@]4(C)[C@@]5([H])[C@H](C)C[C@]6(O[C@H](O)[C@@]7(C)O[C@@]67[H])O[C@@]5([H])C[C@@]4(C)[C@]2([H])CC[C@@]3([H])C1(C)C</smiles> is Actein. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>CC(C)(C[C@@H](C(=O)O)N)O</smiles> is the L-enantiomer of 4-hydroxyleucine. It is a 4-hydroxyleucine and a L-leucine derivative. It is an enantiomer of a 4-hydroxy-D-leucine.


The molecule <smiles>CC(C)OC1=NC(=CC(=N1)OCC2=CC=CC=C2/C(=C\\OC)/C(=O)OC)C(F)(F)F</smiles> is a member of pyrimidines, an organofluorine acaricide, a methyl ester, an enoate ester and an enol ether. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor.


The molecule <smiles>[H][C@@]1(OC(=O)[C@@H](O)[C@H]1O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(OC(=O)[C@@H](O)[C@H]1O)[C@@H](O)CO</smiles> is the furanose form of gulonolactone having L-configuration. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is L-gulonic acid . It is also related to or classified as gulonolactone .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is N-[(5S,6S,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxybenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12C[C@@H](O)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@H](OC(=O)\C=C/C=C/CCCCC)[C@H](O)[C@@H](C)[C@@]2(C)C[C@H](OO)C(=C)C=C)OC(C)=O</smiles> <smiles>[H][C@@]12C[C@@H](O)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@H](OC(=O)\C=C/C=C/CCCCC)[C@H](O)[C@@H](C)[C@@]2(C)C[C@H](OO)C(=C)C=C)OC(C)=O</smiles> is Argutin H. It has the role of metabolite . It is also related to or classified as naphthofuran .


The molecule <smiles>CC[C@H]1[C@H](COC1=O)CC2=CN=CN2C</smiles> is the (+)-enantiomer of pilocarpine. It has a role as an antiglaucoma drug. It is an enantiomer of a (-)-pilocarpine.


The molecule <smiles>CC1=CC=C(O1)/C=C\\2/CCN=C2</smiles> is a member of the class of pyrrolines that is 1-pyrroline carrying a 5-methyl-2-furanyl)methylene at position 3. It has a role as a mouse metabolite and a rat metabolite. It is a member of furans, an olefinic compound and a pyrroline.


The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@@H](O)[C@@H]1N)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2N)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@H](O[C@@H](O)[C@@H]1N)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2N)CO</smiles> is an amino disaccharide consisting of two molecules of 2-amino-2-deoxy-beta-D-glucopyranose linked by a (1->3) glycosidic bond. It is also related to or classified as amino disaccharide , aminoglycoside .


The molecule <smiles>[H][C@@]12C[C@@H](OC(=O)\C=C/C=C/CCCCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@H](O)[C@H](O)[C@@H](C)[C@@]2(C)C[C@H](OO)C(=C)C=C)OC(C)=O</smiles> <smiles>[H][C@@]12C[C@@H](OC(=O)\C=C/C=C/CCCCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@H](O)[C@H](O)[C@@H](C)[C@@]2(C)C[C@H](OO)C(=C)C=C)OC(C)=O</smiles> is Argutin G. It has the role of metabolite . It is also related to or classified as naphthofuran .


The molecule <smiles>CC(=CCC/C(=C/CC[C@@]1([C@H](CC=C2[C@H]1CC3=C(C=CC(=C3)C(=O)O)OC2)Br)C)/C)C</smiles> is a dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine with an isolated double bond between positions 6a and 7 and is substituted by a bromo, a carboxy, a 3E-4,8-dimethylnona-3,7-dien-1-yl and a methyl group at positions 9, 2, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). It is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a member of benzoic acids, an organobromine compound, a cyclic ether, a diterpenoid and a dibenzooxepine.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@@H]([C@H](CCCC(=O)O)O)O</smiles> is a leukotriene compound having double bonds in the 7-, 9-, 11- and 14-positions and 5(S)- and 6(S)-hydroxy substituents. It has a role as a Saccharomyces cerevisiae metabolite. It is a leukotriene and a dihydroxyicosatetraenoic acid. It derives from an icosa-7,9,11,14-tetraenoic acid.


The molecule <smiles>[C@@H](CCCNC(N[N+](=O)[O-])=N)(N)C(OC)=O.[H+]</smiles> <smiles>[C@@H](CCCNC(N[N+](=O)[O-])=N)(N)C(OC)=O.[H+]</smiles> is an organic cation that is the conjugate acid of N(gamma)-nitro-L-arginine methyl ester. It is a conjugate acid of N(gamma)-nitro-L-arginine methyl ester . It is also related to or classified as organic cation .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN[C@@H](CO2)C)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)OC)C</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(C(C(=O)O)O)OP(=O)(O)O</smiles> is a monophosphoglyceric acid having the phospho group at the 3-position. It is an intermediate in metabolic pathways like glycolysis and calvin cycle. It has a role as a fundamental metabolite and an algal metabolite. It is a tetronic acid derivative and a monophosphoglyceric acid. It derives from a glyceric acid. It is a conjugate acid of a 3-phosphoglycerate(3-), a 3-phosphoglycerate(2-) and a 3-phosphoglycerate.


The molecule <smiles>[H][C@@]12C[C@@H](OC(=O)\C=C/C=C/CCCCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](O)C[C@@H](C)[C@@]2(C)C[C@H](OO)C(=C)C=C)OC(C)=O</smiles> <smiles>[H][C@@]12C[C@@H](OC(=O)\C=C/C=C/CCCCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](O)C[C@@H](C)[C@@]2(C)C[C@H](OO)C(=C)C=C)OC(C)=O</smiles> is Argutin F. It has the role of metabolite . It is also related to or classified as naphthofuran .


The molecule <smiles>CC(C(=O)OC)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl</smiles> is the methyl ester of 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid. It is a methyl ester, an aromatic ether, an organochlorine compound, an organofluorine compound and a member of pyridines. It derives from a 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylcholine 40:6 in which the acyl groups at positions 1 and 2 are octadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.


The molecule <smiles>[H]C(=O)N(CC1CNC2=C(N1)C(=O)NC(N)=N2)C1=CC=C(C=C1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> <smiles>[H]C(=O)N(CC1CNC2=C(N1)C(=O)NC(N)=N2)C1=CC=C(C=C1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> is dianion of 10-formyltetrahydrofolic acid arising from deprotonation of both carboxylic acid functions. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)COC)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)COC)OC[C@@H]1C)C)OC)C</smiles> is 2-methoxy-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCN1C(=O)C=CC1=O</smiles> <smiles>CCN1C(=O)C=CC1=O</smiles> is A member of the class of  maleimides that is the N-ethyl derivative of maleimide. It has the role of anticoronaviral agent . It has the role of EC 2.1.1.122 [(S)-tetrahydroprotoberberine N-methyltransferase] inhibitor . It has the role of EC 2.7.1.1 (hexokinase) inhibitor . It has the role of EC 1.3.1.8 [acyl-CoA dehydrogenase (NADP(+))] inhibitor . Its functional parent is maleimide . It is also related to or classified as maleimides .


The molecule <smiles>[H][C@@]12C[C@@H](OC(=O)\C=C/C=C/CCCCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13C[C@H](O)[C@@H](C)[C@@]2(C)C\C=C(/C)C=C)OC(C)=O</smiles> <smiles>[H][C@@]12C[C@@H](OC(=O)\C=C/C=C/CCCCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13C[C@H](O)[C@@H](C)[C@@]2(C)C\C=C(/C)C=C)OC(C)=O</smiles> is Argutin E. It has the role of metabolite . It is also related to or classified as naphthofuran .


The molecule <smiles>CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O</smiles> is a tricyclic triterpenoid isolated from Poria cocos. It has a role as a fungal metabolite. It is a dicarboxylic acid, a secondary alcohol and a tricyclic triterpenoid.


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


The molecule <smiles>C1CN2CC3=CCO[C@H]([C@@H]4[C@H]3C[C@H]2[C@@]15[C@H]4NC6=CC=CC=C56)O</smiles> is a monoterpenoid indole alkaloid with formula C19H22N2O2, isolated from several species of Strychnos. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, a tertiary amino compound, a primary alcohol and an organic heterohexacyclic compound.


The molecule <smiles>OC(=O)[C@]1(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H](C1)OC(=O)\C=C\c1ccc(O)c(O)c1)OC(=O)\C=C\c1ccc(O)c(O)c1</smiles> <smiles>OC(=O)[C@]1(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H](C1)OC(=O)\C=C\c1ccc(O)c(O)c1)OC(=O)\C=C\c1ccc(O)c(O)c1</smiles> is A cinnamate ester obtained by the formal condensation of hydroxy groups at positions 1, 3, 4 and 5 of (-)-quinic acid with the carboxy group of four molecules of trans-caffeic acid respectively. It has the role of plant metabolite . Its functional parent is trans-caffeic acid . Its functional parent is (-)-quinic acid . It is also related to or classified as cinnamate ester .


The molecule <smiles>[H][C@@]12C[C@@H](O)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@H](OC(=O)\C=C/C=C/CCCCC)[C@H](O)[C@@H](C)[C@@]2(C)C\C=C(/C)C=C)OC(C)=O</smiles> <smiles>[H][C@@]12C[C@@H](O)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@H](OC(=O)\C=C/C=C/CCCCC)[C@H](O)[C@@H](C)[C@@]2(C)C\C=C(/C)C=C)OC(C)=O</smiles> is Argutin D. It has the role of metabolite . It is also related to or classified as naphthofuran .


The molecule <smiles>CSC[C@@H]1[C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O)O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3OC[C@@H]4[C@H]([C@@H]([C@@H](O4)O[C@H]5[C@@H]([C@H](O[C@@H]5OC[C@@H]6[C@H]([C@@H]([C@H](O6)OC[C@@H]7[C@H]([C@@H]([C@H](O7)O)O)O)O)O)CO)O)O)O)CO)O)O)CO)O)O</smiles> is a heptasaccharide derivative composed of a 5-deoxy-5-(methylsulfanyl)xylofuranose, two mannopyranose and four arabinofuranose residues in an alpha(1->4), alpha(1->2), alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)N</smiles> is a tripeptide composed of L-lysine, L-serine and L-tryptophan joined in sequence by peptide linkages. It derives from a L-lysine, a L-serine and a L-tryptophan.


The molecule <smiles>NC(=O)NC1=C(SC(=C1)C1=CC(F)=CC=C1)C(=O)N[C@H]1CCCNC1</smiles> <smiles>NC(=O)NC1=C(SC(=C1)C1=CC(F)=CC=C1)C(=O)N[C@H]1CCCNC1</smiles> is A member of the class of thiophenes that is thiophene substituted by N-[(3S)-piperidin-3-yl]aminocarbonyl, carbamoylamino, and 3-fluorophenyl groups at positions 2, 3 and 5, respectively. It is a potent ATP-competitive checkpoint kinase inhibitor (IC50 = 5 nM for Chk1). It has the role of antineoplastic agent . It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It has the role of apoptosis inducer . It is also related to or classified as secondary carboxamide  .     It is also related to or classified as monofluorobenzenes  . It is also related to or classified as piperidines , thiophenes , ureas , aromatic amide .


The molecule <smiles>O=C1N[C@]2(C(=O)O[C@]2([C@@H]1C)C)[C@@H](O)[C@@H]3C=CCCC3</smiles> <smiles>O=C1N[C@]2(C(=O)O[C@]2([C@@H]1C)C)[C@@H](O)[C@@H]3C=CCCC3</smiles> is Salinosporamide G. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1CN2CCC1C(C2)O</smiles> is quinuclidine in which a hydrogen atom at position 3 is substituted by a hydroxy group. It is a member of quinuclidines, a tertiary amine and a secondary alcohol.


The molecule <smiles>[H][C@@]12C[C@@H](OC(=O)\C=C/C=C/CCCCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@H](O)[C@H](O)[C@@H](C)[C@@]2(C)C\C=C(/C)C=C)OC(C)=O</smiles> <smiles>[H][C@@]12C[C@@H](OC(=O)\C=C/C=C/CCCCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@H](O)[C@H](O)[C@@H](C)[C@@]2(C)C\C=C(/C)C=C)OC(C)=O</smiles> is Argutin C. It has the role of metabolite . It is also related to or classified as naphthofuran .


The molecule <smiles>C1=CC(=CC=C1CP(=O)(NC2=CC=C(C=C2)[N+](=O)[O-])O)NC(=O)CCCC(=O)O</smiles> is a dicarboxylic acid monoamide obtained by formal condensation of the anilino group of P-(4-aminobenzyl)-N-(4-nitrophenyl)phosphonamidic acid with one of the carboxy groups of glutaric acid. It has a role as a hapten. It is an organic phosphoramidate, a C-nitro compound and a dicarboxylic acid monoamide. It derives from a 4-nitroaniline and a glutaric acid.


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> <smiles>O([C@@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> is an amino disaccharide consisting of a 2-acetamido-2-deoxy-alpha-D-galactopyranosyl residue and a 2-acetamido-2-deoxy-beta-D-galactopyranosyl residue joined by a (1->4) glycosidic bond. It is also related to or classified as acetamides , amino disaccharide .


The molecule <smiles>C(C[C@@H](C(=O)[O-])[NH3+])CNC(=O)N</smiles> is zwitterionic form of L-citrulline having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It has a role as a human metabolite, an Escherichia coli metabolite, a plant metabolite and a Daphnia magna metabolite. It is a tautomer of a L-citrulline.


The molecule <smiles>B(OCCN)(C1=CC=CC=C1)C2=CC=CC=C2</smiles> <smiles>B(OCCN)(C1=CC=CC=C1)C2=CC=CC=C2</smiles> is an organoboron compound that is diphenylborane in which the borane hydrogen is replaced by a 2-aminoethoxy group. It has the role of IP3 receptor antagonist . It has the role of calcium channel blocker . It has the role of potassium channel opener . It is also related to or classified as organoboron compound , primary amino compound .


The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@@H](N([C@H]2C#N)S(=O)(=O)C)CO</smiles> <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@@H](N([C@H]2C#N)S(=O)(=O)C)CO</smiles> is (2R,3S,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-(4-pent-1-ynylphenyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H][C@@]12C[C@@H](O)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@H](C[C@@H](C)[C@@]2(C)C\C=C(/C)C=C)OC(=O)\C=C/C=C/CCCCC)OC(C)=O</smiles> <smiles>[H][C@@]12C[C@@H](O)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@H](C[C@@H](C)[C@@]2(C)C\C=C(/C)C=C)OC(=O)\C=C/C=C/CCCCC)OC(C)=O</smiles> is Argutin B. It has the role of metabolite . It is also related to or classified as naphthofuran .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO</smiles> is an ultra-long-chain primary fatty alcohol that is triacontane in which one of the terminal methyl hydrogens is replaced by a hydroxy group. It is a fatty alcohol 30:0 and an ultra-long-chain primary fatty alcohol.


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C</smiles> is a cholesterol ester obtained by formal acylation of the hydroxy group of cholesterol by acetic acid. It has a role as a human metabolite. It is a cholesteryl ester and an acetate ester.


The molecule <smiles>Cl.CNCC[C@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1</smiles> <smiles>Cl.CNCC[C@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1</smiles> is A hydrochloride obtained by reaction of (S)-fluoxetine with one equivalent of hydrochloric acid. It has the role of antidepressant . It has the role of serotonin uptake inhibitor . It is also related to or classified as hydrochloride .


The molecule <smiles>NC1=C(NC(=O)\C=C\C2=CN(C\C=C\C3=CC=CC=C3)N=C2)C=CC(F)=C1</smiles> <smiles>NC1=C(NC(=O)\C=C\C2=CN(C\C=C\C3=CC=CC=C3)N=C2)C=CC(F)=C1</smiles> is A member of the class of pyrazoles that is 1H-pyrazole substituted by (1E)-1-phenylprop-1-en-3-yl and (1E)-3-(2-amino-4-fluoroanilino)-3-oxoprop-1-en-1-yl groups at positions 1 and 4, respectively. It is a histone deacetylase 3 inhibitor. It has the role of antidepressant . It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor . It has the role of neuroprotective agent . It has the role of anti-inflammatory agent .   It is also related to or classified as enamide  .  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as pyrazoles , substituted aniline , aromatic amide .


The molecule <smiles>CCCCCCCCC(=O)OC</smiles> <smiles>CCCCCCCCC(=O)OC</smiles> is A fatty acid methyl ester obtained from the formal condensation of methanol and nonanoic acid; a colourless liquid with a fruity odour, used in perfumes and flavours, and for medical research. It has the role of antinematodal drug . It has the role of antifungal agent . It has the role of fragrance . It has the role of epitope . It has the role of plant metabolite . Its functional parent is methanol . Its functional parent is nonanoic acid . It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>[H][C@@]12C[C@@H](OC(=O)\C=C/C=C/CCCCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](O)C[C@@H](C)[C@@]2(C)C\C=C(/C)C=C)OC(C)=O</smiles> <smiles>[H][C@@]12C[C@@H](OC(=O)\C=C/C=C/CCCCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](O)C[C@@H](C)[C@@]2(C)C\C=C(/C)C=C)OC(C)=O</smiles> is Argutin A. It has the role of metabolite . It is also related to or classified as naphthofuran .


The molecule <smiles>CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C(=O)O</smiles> is a pentacyclic triterpenoid that is betulinic acid carrying an additional alpha-hydroxy group at position 2. It has been isolated from Breynia fruticosa. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a dihydroxy monocarboxylic acid. It derives from a betulinic acid. It derives from a hydride of a lupane.


The molecule <smiles>C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1</smiles> is an oxaspiro compound and steroid alkaloid sapogenin with formula C27H43NO2 found in the Solanum (nightshade) family. It is used as a precursor in the synthesis of complex steroidal compounds such as contraceptive pills. It has a role as a plant metabolite, a teratogenic agent, a diuretic, an antifungal agent, a cardiotonic drug, an immunomodulator, an antipyretic, an apoptosis inducer, an antioxidant, an antiinfective agent, an anticonvulsant, a central nervous system depressant and an antispermatogenic agent. It is an azaspiro compound, an oxaspiro compound, an alkaloid antibiotic, a hemiaminal ether, a sapogenin and a steroid alkaloid. It is a conjugate base of a solasodine(1+).


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 4-fluoro-N-[(4R,7R,8S)-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]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN(c1ccc(cc1)C(O)=O)c1cccc2nc3c(O)cccc3nc12</smiles> <smiles>CN(c1ccc(cc1)C(O)=O)c1cccc2nc3c(O)cccc3nc12</smiles> is Izumiphenazine C. It has the role of metabolite . It is also related to or classified as phenazines .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O</smiles> is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy groups of hyaluronic acid; major species at pH 7.3. It is a polyanionic polymer and a carbohydrate acid derivative anion. It is a conjugate base of a hyaluronic acid.


The molecule <smiles>CCC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)F</smiles> is a steroid ester that is androst-4-en-17beta-yl propanoate substituted by an oxo group at position 3 and a fluoro group at position 17. It is a steroid ester, a 3-oxo-Delta(4) steroid and a fluorinated steroid. It derives from a testosterone.


The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@H]([C@@H](CN(C2=O)C)OC)C)C</smiles> <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@H]([C@@H](CN(C2=O)C)OC)C)C</smiles> is N-[(4S,7R,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]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCC/C=C/C(=O)O</smiles> is a monounsaturated fatty acid that is nonanoic acid which has undergone dehydrogenation to introduce a trans double bond at the 2-3 position. It is a medium-chain fatty acid, a monounsaturated fatty acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from an (E)-non-2-en-1-ol. It is a conjugate acid of an (E)-non-2-enoate.


The molecule <smiles>OC(C(O)(C)C)(C)C</smiles> <smiles>OC(C(O)(C)C)(C)C</smiles> is A glycol that is ethylene glycol in which all four methylene hydrogens have been replaced by methyl groups. It is also related to or classified as glycol  .


The molecule <smiles>[H][C@@]1(CC(=O)c2nc3c(O)cccc3nc2C1)c1c(O)cc(C(O)=O)c2nc3cccc(O)c3nc12</smiles> <smiles>[H][C@@]1(CC(=O)c2nc3c(O)cccc3nc2C1)c1c(O)cc(C(O)=O)c2nc3cccc(O)c3nc12</smiles> is Izumiphenazine B. It has the role of metabolite . It is also related to or classified as phenazines .


The molecule <smiles>C(CCCCC(=O)O)CCC/C=C/C=O</smiles> is a monounsaturated fatty acid comprising dodecanoic acid having a trans-double bond at the 10-position and a 12-oxo group. It has a role as a plant hormone. It is a medium-chain fatty acid, a straight-chain fatty acid, a monounsaturated fatty acid and an oxo fatty acid. It derives from a trans-10-dodecenoic acid.


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


The molecule <smiles>C[C@@H](CSC(=O)C)C(=O)O</smiles> is a monocarboxylic acid that is isobutyric acid in which a hydrogen of one of the methyl groups has been replaced by an acetylthio group (the R enantiomer). It is an important intermediate for the preparation of various angiotensin-converting enzyme inhibitors such as captopril and alacepril. It is a monocarboxylic acid and a thioacetate ester.


The molecule <smiles>[H][C@]12CNc3nc(N)[nH]c(=O)c3[N+]1=CN(C2)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> <smiles>[H][C@]12CNc3nc(N)[nH]c(=O)c3[N+]1=CN(C2)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid anion arising from deprotonation of both carboxylic acid functions of (6R)-5,10-methenyltetrahydrofolic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as dicarboxylic acid anion , tetrahydrofolate .


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)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)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 2-fluoro-N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1C[C@H]2[C@@]34[C@@H]([C@H]5[C@@]6([C@@H]([C@@H]3[C@H]7[C@](O7)([C@H]([C@@]2([C@H]1OC(=O)/C=C/C=C\\[C@H]([C@H]8CC[C@@H]([C@@H]8C)C[C@@]6(C)O)OC(=O)C9=CC=CC=C9)O)O)CO)O[C@](O5)(O4)C1=CC=CC=C1)O)C</smiles> is a diterpenoid of the class of daphnane-type terpenes. It is isolated from Trigonostemon thyrsoideum and has been shown to exhibit acaricidal activity. It has a role as a metabolite and an acaricide. It is a diterpenoid, an epoxide, an ortho ester, a terpene lactone and a benzoate ester.


The molecule <smiles>[H][C@@]12Oc3cc(C(O)=O)c4nc5cccc(O)c5nc4c3[C@]1([H])Cc1nc3cccc(O)c3nc1[C@H]2O</smiles> <smiles>[H][C@@]12Oc3cc(C(O)=O)c4nc5cccc(O)c5nc4c3[C@]1([H])Cc1nc3cccc(O)c3nc1[C@H]2O</smiles> is Izumiphenazine A, (rel)-. It has the role of metabolite . It is also related to or classified as phenazines .


The molecule <smiles>C1=CC(=CC=C1C(=O)O)[N+](=O)[O-]</smiles> is a nitrobenzoic acid having the nitro group at the 4-position. It derives from a benzoic acid. It is a conjugate acid of a 4-nitrobenzoate.


The molecule <smiles>OP(O)(O)=O.OP(O)(O)=O.NCCc1c[nH]cn1</smiles> <smiles>OP(O)(O)=O.OP(O)(O)=O.NCCc1c[nH]cn1</smiles> is A phosphate salt that is the diphosphate salt of histamine. It has the role of histamine agonist . It is also related to or classified as phosphate salt .


The molecule <smiles>CCC1=CC=CC(=C1N(COCC)C(=O)CS(=O)(=O)O)C</smiles> is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by an (ethoxymethyl)(2-ethyl-6-methylphenyl)amino group at position 2. It has a role as a marine xenobiotic metabolite. It is an organosulfonic acid, an ether and an aromatic amide.


The molecule <smiles>O1[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[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](O)[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 consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and beta-D-galactopyranose residues joined in sequence by a (1->6) glycosidic bond. Its functional parent is beta-D-galactose . Its functional parent is N-acetyl-beta-D-glucosamine . It is also related to or classified as acetamides , amino disaccharide .


The molecule <smiles>CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@]24CCC[C@@]3(CO[C@H]4O)C)O</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a tetracyclic diterpenoid, an abietane diterpenoid and a cyclic ether.


The molecule <smiles>COC(=O)c1cc2c3ccccc3[nH]c2c(n1)C(C)=O</smiles> <smiles>COC(=O)c1cc2c3ccccc3[nH]c2c(n1)C(C)=O</smiles> is 1-acetyl-3-methoxycarbonyl-beta-carboline. It has the role of metabolite . It is also related to or classified as harmala alkaloid .


The molecule <smiles>CC(=CCCC1(C=CC2=C(C=CC(=C2O1)O)[C@@H]3CC(=O)C4=C(O3)C=C(C(=C4O)CC=C(C)C)O)C)C</smiles> is a trihydroxyflavanone that consists of (2S)-2,3-dihydro-2'H,4H-2,5'-bichromen-4-one skeleton substituted by hydroxy groups at positions 5, 7 and 8', a methyl group at position 2', a prenyl group at position 6 and a 4-methylpent-3-enyl group at position 2'. Isolated from Macaranga tanarius, it exhibits alleopathic effect. It has a role as an allelochemical and a plant metabolite. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 40:4 in which the acyl groups specified at positions 1 and 2 are (7Z,10Z,13Z,16Z)-docosatetraenoyl and octadecanoyl respectively. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid and an octadecanoic acid.


The molecule <smiles>[H][C@]12CNc3nc(N)[nH]c(=O)c3N1CN(C2)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>[H][C@]12CNc3nc(N)[nH]c(=O)c3N1CN(C2)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is the (6R)-stereoisomer of 5,10-methylenetetrahydrofolic acid. It has the role of cofactor . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of (6R)-5,10-methylenetetrahydrofolate(2-) . It is also related to or classified as 5,10-methylenetetrahydrofolic acid  .


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H](CO)c1nc(cc2c3ccccc3[nH]c12)C(O)=O</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H](CO)c1nc(cc2c3ccccc3[nH]c12)C(O)=O</smiles> is Glucodichotomine B. It has the role of metabolite . It is also related to or classified as harmala alkaloid .


The molecule <smiles>C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)C([C@@H]4C[C@H]([C@]3(C1=CC(=O)[C@H]2C5=COC=C5)C)OC(=O)C6=CC=CC=C6)(C)C)C</smiles> is a limonoid that is the benzoate ester of nimbocinol. It has been isolated from Azadirachta indica. It has a role as a plant metabolite. It is a cyclic terpene ketone, a member of furans, a limonoid, a tetracyclic triterpenoid and a benzoate ester. It derives from a nimbocinol.


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)C(=O)C3=CC=CC=C3</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)C(=O)C3=CC=CC=C3</smiles> is N-[(4R,7R,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]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=C(C(=C(C(=C1Cl)[O-])Cl)Cl)O</smiles> is a phenolate anion that is 2,3,5-trichlorobenzene-1,4-diol in which the hydroxy group that is ortho- to two chlorines has undergone deprotonation. The major species at pH 7.3. It is a conjugate base of a 2,3,5-trichlorobenzene-1,4-diol.


The molecule <smiles>C[C@@H]1CC[C@@H]2[C@@H]1[C@@H]([C@@]3(C[C@H]([C@]2(O3)C)OC(=O)CO)C(C)C)OC(=O)/C=C/C4=CC=CC=C4</smiles> is a guaiane sesquiterpenoid that is isolated from the bark of Phyllanthus engleri, a plant native to Tanzania and Zimbabwe. It acts as a potent and specific inhibitor of renal cancer cell growth. It has a role as a metabolite and an antineoplastic agent. It is a guaiane sesquiterpenoid, a cinnamate ester and a glycolate ester.


The molecule <smiles>[H]C(=N[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)C(C)(C)C)C(C)(C)S[C@]12[H])N1CCCCCC1</smiles> <smiles>[H]C(=N[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)C(C)(C)C)C(C)(C)S[C@]12[H])N1CCCCCC1</smiles> is A penicillanic acid ester that is the [(2,2-dimethylpropanoyl)oxy]methyl ester and prodrug of mecillinam. It has the role of antiinfective agent . It has the role of antibacterial drug . It has the role of prodrug . Its functional parent is mecillinam . It is also related to or classified as pivaloyloxymethyl ester  . It is also related to or classified as penicillin  . It is also related to or classified as penicillanic acid ester .


The molecule <smiles>OC(CCO)CCO</smiles> <smiles>OC(CCO)CCO</smiles> is A triol that is pentane with the three hydroxy groups located at positions 1,3 and 5. It is also related to or classified as triol .


The molecule <smiles>COC(=O)\C=C/NC(=O)c1cc2c3ccccc3[nH]c2c(n1)C(C)=O</smiles> <smiles>COC(=O)\C=C/NC(=O)c1cc2c3ccccc3[nH]c2c(n1)C(C)=O</smiles> is Stellarine B. It has the role of metabolite . It is also related to or classified as harmala alkaloid .


The molecule <smiles>CC1=C(OC(=C(C1=O)C[C@@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@@H]4[C@]3(C[C@@H]([C@@H](O4)C(C)(C)O)O)C)C)OC)C</smiles> is a diterpenoid isolated from Sesquicillium candelabrum and has been shown to act as a blocker of the voltage-gated potassium channel Kv1.3. It has a role as a metabolite and a potassium channel blocker. It is a cyclic ether, a diterpenoid, an organic heterotricyclic compound, a tertiary alcohol, a secondary alcohol, a member of 4-pyranones and a ketene acetal.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a CDP-diacylglycerol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and oleoyl respectively. It has a role as a human metabolite. It derives from an octadecanoic acid and an oleic acid. It is a conjugate acid of a CDP-1-stearoyl-2-oleoyl-sn-glycerol(2-).


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C=C(C=C2)/C=C/C(O)=O)C(O)=O</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C=C(C=C2)/C=C/C(O)=O)C(O)=O</smiles> is ferulic acid 4-glucuronide. It is a conjugate acid of (E)-4-O-(beta-D-glucuronosyl)-ferulate(2-) . It is also related to or classified as glycoside  .


The molecule <smiles>NC(=N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O</smiles> <smiles>NC(=N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O</smiles> is A synthetic analogue of vasopressin in which 3-mercaptopropionic acid replaces the cysteine residue at position 1 and D-arginine replaces the residue at position 8. An antidiuretic, it increases urine concentration and decreases urine production, and is used (usually as the trihydrate of the acetic acid salt) to prevent and control excessive thirst, urination, and dehydration caused by injury, surgery, and certain medical conditions. It is also used in the diagnosis and treatment of cranial diabetes insipidus and in tests of renal function. It has the role of diagnostic agent . It has the role of renal agent . It has the role of vasopressin receptor agonist . It is also related to or classified as heterodetic cyclic peptide .


The molecule <smiles>CC(=O)c1nc(cc2c3ccccc3[nH]c12)C(N)=O</smiles> <smiles>CC(=O)c1nc(cc2c3ccccc3[nH]c12)C(N)=O</smiles> is Stellarine A. It has the role of metabolite . It is also related to or classified as harmala alkaloid .


The molecule <smiles>CC(=O)NCCCC(CC(=O)O)N</smiles> is a member of the class of beta-amino acids that is the N(6)-acetyl derivative of 3,6-diaminohexanoic acid. It is a beta-amino acid and a member of acetamides. It derives from a hexanoic acid. It is a conjugate acid of a 6-acetamido-3-aminohexanoate. It is a tautomer of a 6-acetamido-3-aminohexanoic acid zwitterion.


The molecule <smiles>C[C@H](CCCC(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)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C</smiles> is a cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid and coenzyme A. It has a role as a metabolite and a mouse metabolite. It derives from a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid. It is a conjugate acid of a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-).


The molecule <smiles>[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> <smiles>[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is A triterpenoid saponin that is the 3-O-beta-glucuronide of glycyrrhetic acid. It is a metabolite of glycyrrhizin contained in licorice and potentially a causative agent in the pathogenesis of pseudoaldosteronism. It has the role of EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitor . It has the role of sweetening agent . It has the role of anti-allergic agent . It has the role of plant metabolite . It has the role of human xenobiotic metabolite . Its functional parent is glycyrrhetinic acid .    It is also related to or classified as enone  . It is also related to or classified as beta-D-glucosiduronic acid , pentacyclic triterpenoid , oxo dicarboxylic acid , triterpenoid saponin , monosaccharide derivative .


The molecule <smiles>C(=O)(N)NC(=O)NC(=O)O</smiles> is a member of the class of condensed ureas that is urea in which one of the amino groups has had one of the attached hydrogens replaced by a carbamoyl group and the second amino group has had one of its hydrogens replaced by a carboxy group. It derives from a urea-1-carboxylic acid and a carbamic acid. It is a conjugate acid of a 1-carboxybiuret(1-).


The molecule <smiles>OC(=O)c1cc2c3ccccc3[nH]c2c(O)n1</smiles> <smiles>OC(=O)c1cc2c3ccccc3[nH]c2c(O)n1</smiles> is dichotomine E. It is also related to or classified as phenols  . It is also related to or classified as beta-carboline alkaloid .


The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C</smiles> is the 3alpha-stereoisomer of 3-hydroxy-5beta-pregnan-20-one. It has a role as an intravenous anaesthetic, a sedative and a human metabolite. It is a 3-hydroxy-5beta-pregnan-20-one and a 3alpha-hydroxy steroid.


The molecule <smiles>C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)/C=C/C3=CC=CC=C3)[C@@H]4[C@](O4)(CC[C@H]5[C@H](C5(C)C)/C=C(/C2=O)\\C)C)O</smiles> is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid, an epoxide, a cinnamate ester and a tertiary alpha-hydroxy ketone.


The molecule <smiles>[H]C(=N)N1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12</smiles> <smiles>[H]C(=N)N1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12</smiles> is dianion of 5-formimidoyltetrahydrofolic acid arising from deprotonation of both carboxylic acid functions. It has the role of human metabolite . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>CCCCOC(=O)[C@H](CCC(O)=O)NC(=O)c1cc2c3ccccc3[nH]c2c(n1)C(C)=O</smiles> <smiles>CCCCOC(=O)[C@H](CCC(O)=O)NC(=O)c1cc2c3ccccc3[nH]c2c(n1)C(C)=O</smiles> is Dichotomide XIV. It has the role of metabolite . It is also related to or classified as harmala alkaloid .


The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)CNC(=O)[C@H](CCC(=O)O)N</smiles> is an N-(2-naphthyl)carboxamide obtained by formal condensation of the C-terminal carboxy group of L-glutamylglycine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.


The molecule <smiles>CC(C)CCCCCCCC[C@@H]1CC(=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)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O</smiles> is a cyclodepsipeptide that is N-[(3R)-3-hydroxy-12-methyltridecanoyl]-L-alpha-glutamyl-L-leucyl-D-leucyl-L-valyl-L-alpha-aspartyl-D-leucyl-L-leucine in which the C-terminal carboxy group has been lactonised by condensation with the alcoholic hydroxy group. It has a role as an antibacterial agent, an antifungal agent, an antiviral agent, a surfactant, a metabolite and an antineoplastic agent. It is a cyclodepsipeptide, a lipopeptide antibiotic and a macrocyclic lactone.


The molecule <smiles>CN1C2=CC=CC=C2C(=N[C@@H](C1=O)NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(=O)N)C3=CC=CC=C3</smiles> <smiles>CN1C2=CC=CC=C2C(=N[C@@H](C1=O)NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(=O)N)C3=CC=CC=C3</smiles> is (2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide. It is also related to or classified as primary carboxamide  . It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  .


The molecule <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCCCC3)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCCCC3)OC[C@@H]1C)C)OC)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[36SH2]</smiles> is the stable isotope of sulfur with relative atomic mass 35.9670809. The least abundant (0.02 atom percent) isotope of naturally occurring sulfur.


The molecule <smiles>CCCCOC(=O)CC[C@H](NC(=O)c1cc2c3ccccc3[nH]c2c(n1)C(C)=O)C(O)=O</smiles> <smiles>CCCCOC(=O)CC[C@H](NC(=O)c1cc2c3ccccc3[nH]c2c(n1)C(C)=O)C(O)=O</smiles> is Dichotomide XIII, (rel)-. It has the role of metabolite . It is also related to or classified as harmala alkaloid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 26 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C)C)OC)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C)C)OC)C</smiles> is 1-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC=C(C=C1)CN</smiles> is an aralkylamino compound that is benzylamine substituted by a methoxy group at the para position. It is a primary amino compound, an aromatic ether and an aralkylamino compound.


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=C3OC</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=C3OC</smiles> is N-[(4S,7S,8R)-8-methoxy-5-[(2-methoxyphenyl)methyl]-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>COC(=O)CC[C@H](N(C)C(=O)c1cc2c3ccccc3[nH]c2c(n1)C(C)=O)C(O)=O</smiles> <smiles>COC(=O)CC[C@H](N(C)C(=O)c1cc2c3ccccc3[nH]c2c(n1)C(C)=O)C(O)=O</smiles> is Dichotomide XII, (rel)-. It has the role of metabolite . It is also related to or classified as harmala alkaloid .


The molecule <smiles>CC(=C)[C@@H]1C[C@@H](CC[C@@]1(C)C=C)C(C)(C)O</smiles> is a sesquiterpenoid that is isopropanol which is substituted at position 2 by a (3S,4S)-3-isopropenyl-4-methyl-4-vinylcyclohexyl group. It has a role as a fragrance and a plant metabolite. It is a sesquiterpenoid, a tertiary alcohol and an olefinic compound.


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(4-methoxyphenyl)-3-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)OC1=CC=C(C=C1)/C=C/C=O</smiles> is a member of the class of cinnamaldehydes that is trans-cinnamaldehyde substituted by an acetoxy group at position 4. It is a member of cinnamaldehydes and a member of phenyl acetates.


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


The molecule <smiles>C1=CC=C2C(=C1)C(=CC(=O)C2=O)O</smiles> is 1,4-Naphthoquinone carrying a hydroxy function at C-2. It is obtained from the leaves of Lawsonia inermis. It has a role as a protective agent and an antifungal agent. It is a tautomer of a naphthalene-1,2,4-trione.


The molecule <smiles>COC(=O)CC(O)N(C)C(=O)c1cc2c3ccccc3[nH]c2c(n1)C(C)=O</smiles> <smiles>COC(=O)CC(O)N(C)C(=O)c1cc2c3ccccc3[nH]c2c(n1)C(C)=O</smiles> is Dichotomide XI. It has the role of metabolite . It is also related to or classified as harmala alkaloid .


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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is a quercetin O-glucoside that is quercetin with two beta-D-glucosyl residues attached at positions 3 and 4'. It has a role as a plant metabolite, a radical scavenger and a cardioprotective agent. It is a beta-D-glucoside, a monosaccharide derivative, a polyphenol, a quercetin O-glucoside and a trihydroxyflavone.


The molecule <smiles>S(N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](OS(O)(=O)=O)[C@@H](O[C@H]2C(O)=O)O)O[C@@H]([C@@H](O)[C@@H]1O)CO)(O)(=O)=O</smiles> <smiles>S(N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](OS(O)(=O)=O)[C@@H](O[C@H]2C(O)=O)O)O[C@@H]([C@@H](O)[C@@H]1O)CO)(O)(=O)=O</smiles> is an oligosaccharide sulfate consisting of 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose and 2-O-sulfo-alpha-L-idopyranuronic acid joined in sequence by a (1->4) glycosidic bond. It is also related to or classified as monocarboxylic acid , sulfamic acids , oligosaccharide sulfate , disaccharide derivative .


The molecule <smiles>CC1=C(C(=CC=C1)C)N([C@H](C)C(=O)OC)C(=O)COC</smiles> is a methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate that is the more active R-enantiomer of metalaxyl. A systemic fungicide, it is active against phytopathogens of the order Peronosporales and is used to conrtrol Pythium in a number of vegetable crops. It has a role as an agrochemical. It is a methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate, a D-alanine derivative, an acylamino acid fungicide and an anilide fungicide. It derives from a D-alanine. It is an enantiomer of a (S)-metalaxyl.


The molecule <smiles>O=C1OC(=O)C2C(C(C(C)=CC3C2CCC(C3O[C@H]4O[C@H]([C@H](O)C([C@@H]4O)O)C)C)/C=C/C=C/C=C(/CC(CC(O)C(C(=O)O)C)C)\C)=C5C(=C1C)CC(O)C5C</smiles> <smiles>O=C1OC(=O)C2C(C(C(C)=CC3C2CCC(C3O[C@H]4O[C@H]([C@H](O)C([C@@H]4O)O)C)C)/C=C/C=C/C=C(/CC(CC(O)C(C(=O)O)C)C)\C)=C5C(=C1C)CC(O)C5C</smiles> is Aurantinin C. It is also related to or classified as hydroxy fatty acid , polyunsaturated fatty acid .


The molecule <smiles>N[C@@H](Cc1c[nH]cn1)C(O)=O</smiles> <smiles>N[C@@H](Cc1c[nH]cn1)C(O)=O</smiles> is the L-enantiomer of the amino acid histidine. It has the role of micronutrient . It has the role of nutraceutical . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It has the role of algal metabolite . It is a conjugate acid of L-histidinate(1-) . It is also related to or classified as L-alpha-amino acid  . It is also related to or classified as histidine  . It is also related to or classified as proteinogenic amino acid .


The molecule <smiles>COC(=O)\C=C/NC(=O)c1cc2c3ccccc3[nH]c2c(n1)[C@H](C)OC(=O)C(\C)=C/C</smiles> <smiles>COC(=O)\C=C/NC(=O)c1cc2c3ccccc3[nH]c2c(n1)[C@H](C)OC(=O)C(\C)=C/C</smiles> is Dichotomide X. It has the role of metabolite . It is also related to or classified as harmala alkaloid .


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@@H](O2)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)OC[C@@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)OC[C@H]([C@@H]([C@@H]([C@H](C=O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H](O6)CO)O)O)O)O)O)O)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O)O)O)O)O)O)O)O</smiles> is a branched oligosaccharide consisting of six D-galactose residues linked alpha(1->6), with the second and fifth residues being branched at O-2 to alpha-L-Araf-(1->5)-alpha-L-Araf and alpha-L-Araf residues respectively.


The molecule <smiles>CC(C)CC(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O</smiles> is a beta-bitter acid in which the acyl group is specified as 3-methylbutanoyl. It has a role as an antimicrobial agent, an apoptosis inducer, an angiogenesis inhibitor and an antineoplastic agent. It is a conjugate acid of a lupulone(1-).


The molecule <smiles>[H]C(=N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])N1CCCCCC1</smiles> <smiles>[H]C(=N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])N1CCCCCC1</smiles> is A penicillin in which the 6beta substituent is [(azepan-1-yl)methylidene]amino; an extended-spectrum penicillin antibiotic that binds specifically to penicillin binding protein 2 (PBP2), and is only considered to be active against Gram-negative bacteria. It has the role of antiinfective agent . It has the role of antibacterial drug . It is also related to or classified as penicillin  .


The molecule <smiles>CC(=O)c1nc(C(N)=O)c(O)c2c3ccccc3[nH]c12</smiles> <smiles>CC(=O)c1nc(C(N)=O)c(O)c2c3ccccc3[nH]c12</smiles> is Dichotomide IX. It has the role of metabolite . It is also related to or classified as harmala alkaloid .


The molecule <smiles>C[C@@H]([C@@H](/C=C/C=C/C=C/C=C/C=C/C=C/CC(C(C)C(=O)C[C@@H](C[C@@H](/C=C/C[C@@H](C[C@H](C[C@@H](/C=C/C[C@H](C[C@@H](/C=C/C[C@H](C[C@H](CCCN)O)O)O)O)O)O)O)O)O)OS(=O)(=O)O)O)[C@H](C(C)/C=C/CC/C=C/C=C/C=C(\\C)/C(=O)O)O</smiles> is a polyene antibiotic isolated from Streptomyces mediocidicus ATCC23936 and has been shown to exhibit a broad spectrum of antifungal activity. It has a role as a metabolite and an antifungal agent. It is a polyene antibiotic, a primary amino compound, an amino acid and an organic sulfate.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC/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,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoic acid It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA(4-).


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CC=NC=C5</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CC=NC=C5</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-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>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)COC</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)COC</smiles> is 2-methoxy-N-[(4R,7S,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-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>CC(=O)c1nc(C(N)=O)c(O)c2c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3[nH]c12</smiles> <smiles>CC(=O)c1nc(C(N)=O)c(O)c2c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3[nH]c12</smiles> is Dichotomide VIII. It has the role of metabolite . It is also related to or classified as harmala alkaloid .


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)O)O</smiles> is a glycosyloxyflavone that consists of myricetin attached to a alpha-L-rhamnopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Myrica cerifera, it exhibits anti-allergic activity. It has a role as an anti-allergic agent, an EC 1.14.13.39 (nitric oxide synthase) inhibitor, an EC 2.7.11.13 (protein kinase C) inhibitor and a plant metabolite. It is a pentahydroxyflavone, a glycosyloxyflavone, an alpha-L-rhamnoside and a monosaccharide derivative. It derives from a myricetin. It is a conjugate acid of a myricitrin(1-).


The molecule <smiles>C1CCNC(=O)CNC(=O)[C@H](CSSC[C@@H](C(=O)NCC(=O)NCCCNC1)NC(=O)CC[C@@H](C(=O)O)N)NC(=O)CC[C@@H](C(=O)O)N</smiles> is an organic disulfide resulting from the formal oxidative coupling of the thiol groups of N(1),N(8)-bis(glutathionyl)-spermidine from the insect-parasitic trypanosomatid Crithidia fasciculata. It derives from a trypanothione. It is a conjugate base of a trypanothione disulfide(1+).


The molecule <smiles>[H][C@@]1(O[C@@](CC)(C[C@@H]1C)[C@@]1([H])CC[C@](O)(CC)[C@H](C)O1)[C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCC1=C(C(O)=O)C(O)=C(C)C=C1</smiles> <smiles>[H][C@@]1(O[C@@](CC)(C[C@@H]1C)[C@@]1([H])CC[C@](O)(CC)[C@H](C)O1)[C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCC1=C(C(O)=O)C(O)=C(C)C=C1</smiles> is A polyether antibiotic used for prevention and treatment of coccidiosis in poultry. It has the role of ionophore . It has the role of coccidiostat . It has the role of bacterial metabolite . It is a conjugate acid of lasalocid(1-) .    It is also related to or classified as tertiary alcohol  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as monocarboxylic acid , monohydroxybenzoic acid , polyether antibiotic , oxolanes , oxanes , beta-hydroxy ketone .


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


The molecule <smiles>CC(C)C(=O)OC(C)OC(=O)NCC1(CCCCC1)CC(=O)O</smiles> is a carbamate ester that is the N-[1-(isobutyryloxy)ethoxy]carbonyl derivative of [1-(aminomethyl)cyclohexyl]acetic acid. The prodrug for gabapentin, used for treatment of neuropathic pain and restless legs syndrome. It has a role as a prodrug, an anticonvulsant and a calcium channel blocker. It is a monocarboxylic acid, a carbamate ester, a carboxylic ester and an acetal. It derives from a gamma-aminobutyric acid and a gabapentin.


The molecule <smiles>CC(=O)c1nc(cc2c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3[nH]c12)C(N)=O</smiles> <smiles>CC(=O)c1nc(cc2c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3[nH]c12)C(N)=O</smiles> is Dichotomide VII. It has the role of metabolite . It is also related to or classified as harmala alkaloid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a ceramide 1-phosphate that is the N-docosanoyl derivative of sphingosine. It derives from a sphingosine and a docosanoic acid. It is a conjugate acid of a N-docosanoylsphingosine-1-phosphate(2-).


The molecule <smiles>CNCC[C@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1</smiles> <smiles>CNCC[C@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1</smiles> is an N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine that has S configuration. [The antidepressant drug fluoxetine is a racemate comprising equimolar amounts of (R)- and (S)-fluoxetine]. It has the role of antidepressant . It has the role of serotonin uptake inhibitor . It is also related to or classified as N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C[C@H]([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)F)[C@@H]([C@@H](CCCCCCCCCCCCCCCCC)O)O</smiles> is a neoglycosphingolipid that is fluorinated alpha-C-GalCer, a synthesized C-clycosyl analogue of myelin-derived galactosylceramide (Mye-GalCer). It is a C-glycosyl compound, a neoglycosphingolipid and an organofluorine compound. It derives from an alpha-C-GalCer.


The molecule <smiles>[H][C@]1(O)C[C@@]2(C)[C@@]([H])(CC[C@]2(C)O)[C@]2([H])CCC3=CC(=O)CC[C@]3(C)[C@@]12F</smiles> <smiles>[H][C@]1(O)C[C@@]2(C)[C@@]([H])(CC[C@]2(C)O)[C@]2([H])CCC3=CC(=O)CC[C@]3(C)[C@@]12F</smiles> is fluoxymesterone. It has the role of antineoplastic agent . It has the role of anabolic agent . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 11beta-hydroxy steroid  . It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as anabolic androgenic steroid , fluorinated steroid .


The molecule <smiles>CC(=O)c1nc(cc2c3cccc(O)c3[nH]c12)C(N)=O</smiles> <smiles>CC(=O)c1nc(cc2c3cccc(O)c3[nH]c12)C(N)=O</smiles> is A beta-carboline alkaloid that is 9H-beta-carboline substituted by  acetyl group at position 1, a hydroxy group at position 8 and an aminocarbonyl at position 3. It has been  isolated from Stellaria dichotoma var. lanceolata. It has the role of plant metabolite . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as phenols  . It is also related to or classified as aromatic ketone , beta-carboline alkaloid .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4C3=CCC(=O)C4</smiles> is a 3-oxo-5alpha-steroid that is 5alpha-estrane which is substituted by an oxo group at position 3, a hydroxy group at the 17beta position, and which has a double bond between positions 1 and 10. It is a 19-norsteroid arising from successive oxidation of dihydrotestosterone at C19. It is a C18-steroid, a 17beta-hydroxy steroid and a 3-oxo-5alpha-steroid.


The molecule <smiles>CC/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O</smiles> is a polyunsaturated fatty acid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosa-4,7,10,13,15,19-hexaenoic acid carrying a hydroxy substituent at the 17R-position. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a 17(R)-HDoHE(1-). It is an enantiomer of a 17(S)-HDoHE.


The molecule <smiles>N1=CN=C2C(NN=C2[C@@H]3O[C@@H]4COP(O[C@H]4[C@H]3O)(=O)O)=C1N</smiles> <smiles>N1=CN=C2C(NN=C2[C@@H]3O[C@@H]4COP(O[C@H]4[C@H]3O)(=O)O)=C1N</smiles> is A nucleoside 3',5'-cyclic phosphate derived from formycin A. Its functional parent is formycin A . It is also related to or classified as nucleoside 3',5'-cyclic phosphate  . It is also related to or classified as C-glycosyl compound , ribonucleotide , pyrazolopyrimidine .


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


The molecule <smiles>COC(=O)\C=C/NC(=O)c1cc2c3cccc(O)c3[nH]c2c(n1)C(C)=O</smiles> <smiles>COC(=O)\C=C/NC(=O)c1cc2c3cccc(O)c3[nH]c2c(n1)C(C)=O</smiles> is A  beta-carboline alkaloid isolated from Stellaria dichotoma var. lanceolata. It has the role of plant metabolite . It is also related to or classified as secondary carboxamide  . It is also related to or classified as methyl ester  . It is also related to or classified as phenols  . It is also related to or classified as enoate ester  . It is also related to or classified as aromatic ketone , beta-carboline alkaloid .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CN)O)O)N)O)O)N.OS(=O)(=O)O</smiles> is the aminoglycoside sulfate salt that is the sulfate salt of neomycin C; a component of neomycin sulfate. It contains a neomycin C.


The molecule <smiles>CCCCC(CC(=O)O)COC(=O)C1=CC=CC=C1C(=O)O</smiles> is a phthalic acid monoester resulting from the formal condensation of one of the carboxy gruops of phthalic acid with the hydroxy group of 3-(hydroxymethyl)heptanoic acid. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a phthalic acid monoester and a dicarboxylic acid.


The molecule <smiles>OC1=CC=CC=CC1=O</smiles> <smiles>OC1=CC=CC=CC1=O</smiles> is A cyclic ketone that is cyclohepta-2,4,6-trien-1-one substituted by a hydroxy group at position 2. It is a toxin produced by the agricultural pathogen Burkholderia plantarii. It has the role of fungicide . It has the role of toxin . It has the role of bacterial metabolite .  It is also related to or classified as enol  . It is also related to or classified as alpha-hydroxy ketone , cyclic ketone .


The molecule <smiles>CC(C)c1cccc(O)c1O</smiles> <smiles>CC(C)c1cccc(O)c1O</smiles> is A member of the class of catechols that is catechol in which one of the hydrogens that is ortho to a hydroxy group has been replaced by an isopropyl group. It is also related to or classified as catechols  .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(3-fluorophenyl)-3-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC(=O)\C=C\NC(=O)c1cc2c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3[nH]c2c(n1)C(C)=O</smiles> <smiles>COC(=O)\C=C\NC(=O)c1cc2c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3[nH]c2c(n1)C(C)=O</smiles> is A  beta-carboline alkaloid found in Stellaria dichotoma var. lanceolata. It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as methyl ester  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as enoate ester  . It is also related to or classified as monosaccharide derivative , aromatic ketone , beta-carboline alkaloid , organic heterotricyclic compound .


The molecule <smiles>CC[C@H](C)[C@H]1C(=O)NC(=C)C(=O)N[C@H](C(=O)N[C@@H](CSC[C@H](C(=O)N1)NC(=O)/C(=C/C)/NC(=O)[C@H]([C@@H](C)CC)N)C(=O)N[C@@H]2[C@@H](SC[C@H](NC(=O)CNC(=O)[C@@H]3CCCN3C2=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]4[C@@H](SC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC4=O)C)CC(C)C)CCSC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]5[C@@H](SCC6C(=O)N[C@H](C(=O)N[C@@H](CS[C@H]([C@H](C(=O)N6)NC(=O)[C@@H](NC5=O)C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC7=CN=CN7)C(=O)N[C@@H](C(C)C)C(=O)NC(=C)C(=O)N[C@@H](CCCCN)C(=O)O)CC8=CN=CN8)C)C)C)CC(C)C</smiles> is a type-A lantibiotic containing 34 amino acid residues (including lanthionine (Lan), methyllanthionine (MeLan), didehydroalanine (Dha) and didehydroaminobutyric acid (Dhb)) and five thioether bridges. It is obtained by fermentation of the bacterium Lactococcus lactis and shows particular activity against Clostridium botulinum. It is used in the production of various processed foods to suppress Gram-positive spoilage and pathogenic bacteria and so extend shelf life. It has a role as an antimicrobial food preservative, a metabolite and an antibacterial agent. It is a macrocycle and a type A lantibiotic.


The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)[O-])OO)O</smiles> is 5-hydroperoxy-15-HETE(1-) that has 5S,15S configuration. The conjugate base of (5S,15S)-5-hydroperoxy-15-HETE. The major species at pH 7.3. It is a 5-hydroperoxy-15-HETE(1-), a hydroperoxy fatty acid anion, a hydroperoxy polyunsaturated fatty acid anion and a hydroperoxy(hydroxy)icosatetraenoate. It is a conjugate base of a (5S,15S)-5-hydroperoxy-15-HETE.


The molecule <smiles>[H][C@@]12C[C@]3(CN4CC[C@@]56C(Nc7ccccc57)=C(C[C@@]5(CCO[C@@]35[H])[C@]46[H])C(=O)OC)CN3c4c(OC)cccc4[C@@]4(CCN5CC[C@]6([H])OCC[C@]6(C1)[C@@]45[H])[C@]23O</smiles> <smiles>[H][C@@]12C[C@]3(CN4CC[C@@]56C(Nc7ccccc57)=C(C[C@@]5(CCO[C@@]35[H])[C@]46[H])C(=O)OC)CN3c4c(OC)cccc4[C@@]4(CCN5CC[C@]6([H])OCC[C@]6(C1)[C@@]45[H])[C@]23O</smiles> is vobtusine. It is also related to or classified as methyl ester  .     It is also related to or classified as hemiaminal  . It is also related to or classified as vinca alkaloid , spiro compound , alkaloid ester , indole alkaloid fundamental parent .


The molecule <smiles>C1[C@@H](N=C(S1)C2=CNC3=CC=CC=C32)C(=O)O</smiles> is a dihydrocamalexic acid. It is a conjugate acid of a (S)-dihydrocamalexate. It is an enantiomer of a (R)-dihydrocamalexic acid.


The molecule <smiles>COC(=O)\C=C\NC(=O)c1cc2c3ccccc3[nH]c2c(n1)C(C)=O</smiles> <smiles>COC(=O)\C=C\NC(=O)c1cc2c3ccccc3[nH]c2c(n1)C(C)=O</smiles> is A  beta-carboline alkaloid isolated from Stellaria dichotoma var. lanceolata. S. It has the role of plant metabolite . It is also related to or classified as methyl ester  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as aromatic ketone , beta-carboline alkaloid , organic heterotricyclic 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)CC(=O)[O-])O</smiles> is pentaanion of malonyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a malonyl-CoA.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)NC(=O)C)O[C@H]5[C@H]([C@H](O[C@H]([C@@H]5O)O[C@@H]6[C@H](OC([C@@H]([C@H]6O)O)O)CO)CO[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[C@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)NC(=O)C)O)CO)O)O)O</smiles> is a nine-membered glucosamine oligosaccharide that consists of the disaccharide beta-D-Gal-(1->4)-beta-D-Glc, to the galactose residue of which are attached alpha-L-Fuc-(1->4)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)]-beta-D-GlcNAc and beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc groups at O-3 and O-6 respectively. It is an amino nonasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]11CO[C@@]22C=C[C@]3([H])[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]2(C)C[C@@H]1O</smiles> <smiles>[H][C@@]12CC(C)(C)CC[C@@]11CO[C@@]22C=C[C@]3([H])[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]2(C)C[C@@H]1O</smiles> is A member of the class of saikosaponins that is saikogenin E substituted by a 6-deoxy-alpha-L-mannopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranosyl group at position 3beta. It is a natural product isolated from the traditional Chinese herb, Radix Bupleuri and exhibits anti-HBV replication activity. It has the role of anti-HBV agent . It has the role of plant metabolite . Its functional parent is saikogenin E . It is also related to or classified as saikosaponin , bridged compound , cyclic ether , trisaccharide derivative , hexacyclic triterpenoid .


The molecule <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O)C(C)C)[C@@H](C)O</smiles> <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O)C(C)C)[C@@H](C)O</smiles> is Psammosilenin B. It has the role of metabolite . It is also related to or classified as cyclic peptide .


The molecule <smiles>CC(=CCC/C(=C/CC1=C2C(=CC(=C1O)O)C=CC(=O)O2)/C)C</smiles> is a member of the class of hydroxycoumarins that is esculetin in which the ring hydrogen at position 8 has been replaced by a geranyl group. It is a hydroxycoumarin and a monoterpenoid. It derives from an esculetin.


The molecule <smiles>O1[C@H]([C@H](NC(=O)C)[C@@H](O)CC1(O[C@H]2[C@@H](O)[C@H](OC(O)[C@@H]2O)CO)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>O1[C@H]([C@H](NC(=O)C)[C@@H](O)CC1(O[C@H]2[C@@H](O)[C@H](OC(O)[C@@H]2O)CO)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A amino disaccharide consisting of N-acetylneuaminic acid and D-galactopyranose joined by a (2->3) glycosidic bond. It is also related to or classified as partially-defined glycan , acetamides , amino disaccharide , monocarboxylic acid , neuraminic acids .


The molecule <smiles>C([C@H]([C@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)O)O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of D-mannitol. It is a conjugate base of a D-mannitol 1-phosphate.


The molecule <smiles>CC1(C)CC(CC(C)(C)N1[O])Nc1cc(NCCN)c(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>CC1(C)CC(CC(C)(C)N1[O])Nc1cc(NCCN)c(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> is A C-nitro compound that is the 4-({5-[(2-aminoethyl)amino]-2,4-dinitrophenyl}amino) derivative of TEMPO (PDB entry: 1BAF). It has the role of epitope . Its functional parent is TEMPO . It is also related to or classified as C-nitro compound , aminoxyls , aminopiperidine .


The molecule <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O)C(C)C</smiles> <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O)C(C)C</smiles> is Tunicyclin D. It has the role of metabolite . It is also related to or classified as cyclic peptide .


The molecule <smiles>C1C=CCC2C1C(=O)N(C2=O)SC(C(Cl)Cl)(Cl)Cl</smiles> is a dicarboximide that captan in which the trichloromethyl group is replaced by a 1,1,2,2-tetrachloroethyl group. A broad-spectrum fungicide used to control diseases in fruit and potatoes, it is no longer approved for use in the European Community. It has a role as an antifungal agrochemical. It is a member of isoindoles, an organochlorine compound, an organosulfur compound and a phthalimide fungicide.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 2,2,2-trifluoro-N-[(4S,7R,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]ethanesulfonamide. 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\\CCCC[C@H](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)O</smiles> is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoyl-CoA.


The molecule <smiles>Nc1ncnc2c(n[nH]c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2c(n[nH]c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is formycin A. It has the role of antineoplastic agent . It is also related to or classified as formycin .


The molecule <smiles>S(O)(N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](O[C@@H]1O)COS(O)(=O)=O)(=O)=O</smiles> <smiles>S(O)(N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](O[C@@H]1O)COS(O)(=O)=O)(=O)=O</smiles> is an oligosaccharide sulfate consisting of 2-O-sulfo-beta-D-glucopyranuronic acid and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is also related to or classified as sulfamic acids , oligosaccharide sulfate , disaccharide derivative .


The molecule <smiles>CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC1=O)[C@@H](C)O</smiles> <smiles>CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC1=O)[C@@H](C)O</smiles> is Tunicyclin C. It has the role of metabolite . It is also related to or classified as cyclic peptide .


The molecule <smiles>CC1=CC(=C(C=C1N=NC2=C3C(=CC(=C2)S(=O)(=O)[O-])C=C(C=C3O)S(=O)(=O)[O-])OC)N=NC4=C(C=C5C=C(C=CC5=C4O)NC6=CC=CC=C6)S(=O)(=O)[O-].[Na+].[Na+].[Na+]</smiles> is an organic sodium salt resulting from the formal condensation of Durazol blue 4R (acid form) with three equivalents of sodium hydroxide. It has a role as a fluorochrome and a histological dye. It contains a Durazol blue 4R(3-).


The molecule <smiles>C1CC2C(CC1CCCCCCCCOC(CO)CO)C3C2C4C3CC4</smiles> is a 2-alkylglycerol in which glycerol is linked to 8-[3]-ladderane-octanyl via an ether-bond at position 2. Glycerols, substituted by ladderanes are core lipids of anammox bacteria. It is a ladderane and a 2-alkylglycerol.


The molecule <smiles>CC(C)C[C@@H]1NC(=O)\C(NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC1=O)C(C)C)=C\c1c[nH]c2ccccc12</smiles> <smiles>CC(C)C[C@@H]1NC(=O)\C(NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC1=O)C(C)C)=C\c1c[nH]c2ccccc12</smiles> is Tunicyclin B. It has the role of metabolite . It is also related to or classified as cyclic peptide .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCCC)O)C(=O)[O-]</smiles> is a C79 alpha-mycolate having a C53 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolic acid and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid.


The molecule <smiles>CCOC(=O)CC[C@]1([C@@H](CCC(=C)[C@@H]1CC[C@H]2C(=CC[C@H]([C@]2(C)CCC(=O)O)C(=C)C)C)C(C)(C)O)C</smiles> is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as a plant metabolite and an antibacterial agent. It is a triterpenoid, a hydroxy monocarboxylic acid and an ethyl ester.


The molecule <smiles>N[C@H](COP(O)(O)=O)Cc1c[nH]cn1</smiles> <smiles>N[C@H](COP(O)(O)=O)Cc1c[nH]cn1</smiles> is the O-phospho derivative of L-histidinol. It has the role of Escherichia coli metabolite . Its functional parent is L-histidinol . It is a conjugate acid of L-histidinol phosphate(1-) . It is also related to or classified as phosphoethanolamine .


The molecule <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)C(=O)[C@H](C)O[C@@H]2c2c(O)cc3oc(cc(=O)c3c2O)-c2ccc(O)c(O)c2)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)C(=O)[C@H](C)O[C@@H]2c2c(O)cc3oc(cc(=O)c3c2O)-c2ccc(O)c(O)c2)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A  flavone C-glycoside that is  luteolin attached to a disaccharide residue at position 6. It has been isolated from natural product Petrorhagia velutina and Zea mays and exhibits insecticidal and neuroprotective activities. It has the role of insecticide . It has the role of neuroprotective agent . It has the role of plant metabolite . Its functional parent is luteolin . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as disaccharide derivative , flavone C-glycoside .


The molecule <smiles>CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(C[C@@H]([C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)O)C)CO</smiles> is a withanolide that is withaferin A substituted by a hydroxy group at position 11. Isolated from Physalis longifolia, it exhibits antineoplastic activity. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, an 11beta-hydroxy steroid, an enone, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid. It derives from a withaferin A.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC</smiles> is a triglyceride formed by acylation of the three hydroxy groups of glycerol with linolenic acid. It derives from an alpha-linolenic acid.


The molecule <smiles>CC1(C)CCC(=C(CN2CCN(CC2)C2=CC=C(C=C2)C(=O)NS(=O)(=O)C2=CC(=C(N[C@H](CCN3CCOCC3)CSC3=CC=CC=C3)C=C2)S(=O)(=O)C(F)(F)F)C1)C1=CC=C(Cl)C=C1</smiles> <smiles>CC1(C)CCC(=C(CN2CCN(CC2)C2=CC=C(C=C2)C(=O)NS(=O)(=O)C2=CC(=C(N[C@H](CCN3CCOCC3)CSC3=CC=CC=C3)C=C2)S(=O)(=O)C(F)(F)F)C1)C1=CC=C(Cl)C=C1</smiles> is A N-sulfonylcarboxamide resulting from the formal condensation of the carboxy group of 4-{4-[(4'-chloro-4,4-dimethyl-3,4,5,6-tetrahydro[biphenyl]-2-yl)methyl]piperazin-1-yl}benzoic acid with the amino group of 4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]benzenesulfonamide. It is a BH3-mimetic drug which targets the anti-apoptotic B-cell lymphoma-2 (BCL-2) family proteins, including BCL-2, BCL-xL, and BCL-w, and induces apoptosis in cancer cells. Currently under clinical investigation as treatment for solid tumors and hematologic malignancies. It has the role of B-cell lymphoma 2 inhibitor . It has the role of antineoplastic agent . It has the role of apoptosis inducer .   It is also related to or classified as sulfone  . It is also related to or classified as organofluorine compound  .     It is also related to or classified as N-sulfonylcarboxamide  . It is also related to or classified as piperazines , aryl sulfide , morpholines , secondary amino compound , tertiary amino compound , monochlorobenzenes .


The molecule <smiles>CC1=CC(=C(C=C1)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)O)S(=O)(=O)O)C</smiles> is a naphthalenesulfonic acid that is naphthalene-2,7-disulfonic acid carrying additional hydroxy and (2,4-dimethylphenyl)diazenyl substituents at positions 3 and 4 respectively. The disodium salt is the biological stain 'acid red 26'. It has a role as a carcinogenic agent and a cardiotoxic agent. It is a member of azobenzenes, a naphthalenesulfonic acid and a member of naphthols. It is a conjugate acid of a 4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@H](O[C@@H](C)[C@H](O)C2=O)c2c(O)cc3oc(cc(=O)c3c2O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@H](O[C@@H](C)[C@H](O)C2=O)c2c(O)cc3oc(cc(=O)c3c2O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O</smiles> is A  flavone C-glycoside that is luteolin substituted by a 6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-L-ribo-hexopyranos-3-ulosyll residue at position 6. It has been found in Petrorhagia velutina and Cassia occidentalis. It has the role of plant metabolite . Its functional parent is luteolin . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as disaccharide derivative , flavone C-glycoside .


The molecule <smiles>CC1=CC=C(C=C1)OS(=O)(=O)[O-]</smiles> is a phenyl sulfate oxoanion that is the conjugate base of p-cresol sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It has a role as a human metabolite, a uremic toxin and a gut flora metabolite. It is a conjugate base of a p-cresol sulfate.


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)C(=O)CN(C)C</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)C(=O)CN(C)C</smiles> is N-[(4R,7R,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)C(=O)O)[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a 4-hydroxy-3-polyprenylbenzoate in which the polyprenyl chain contains 10 prenyl units; major species at pH 7.3. It is a conjugate base of a 4-hydroxy-3-all-trans-decaprenylbenzoic acid.


The molecule <smiles>C=1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C=CC2=CC(C1)=O)[H])(CCC4=O)[H])C)[H])C</smiles> <smiles>C=1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C=CC2=CC(C1)=O)[H])(CCC4=O)[H])C)[H])C</smiles> is an androstanoid that is androsta-1,4,6-triene substituted by oxo groups at positions 3 and 17. It has the role of EC 1.14.14.14 (aromatase) inhibitor . It has the role of human xenobiotic metabolite . It is also related to or classified as 17-oxo steroid  .  It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as androstanoid .


The molecule <smiles>COc1cc(ccc1O)-c1cc(=O)c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c2o1</smiles> <smiles>COc1cc(ccc1O)-c1cc(=O)c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c2o1</smiles> is A flavone C-glycoside that is 5,7,4'-trihydroxy-3'-methoxyflavone substituted by a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 8. It has been isolated from the leaves and roots of Petrorhagia velutina. It has the role of plant metabolite . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as trihydroxyflavone , disaccharide derivative , flavone C-glycoside .


The molecule <smiles>CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)N</smiles> is an ergoline alkaloid comprising ergoline lacking hydrogens at positions 9 and 10 and also having a methyl group attached to the piperidine nitrogen. It derives from a hydride of an ergoline.


The molecule <smiles>CC[C@@H]1[C@@H](O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O</smiles> is a (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid with (19S,20R)-configuration. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-epoxydocosapentaenoate. It is an enantiomer of a (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoic acid.


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C</smiles> is 2-methoxy-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]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]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc3oc(cc(=O)c3c2O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc3oc(cc(=O)c3c2O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O</smiles> is the alpha-stereoisomer of isoorientin 2''-O-rhamnoside . It has been isolated from Petrorhagia velutina. It is also related to or classified as isoorientin 2''-O-rhamnoside  .


The molecule <smiles>C(CCCCCCCO)CCCCCCC(=O)[O-]</smiles> is an omega-hydroxy-lon-chain fatty acid anion that is the conjugate base of 15-hydroxypentadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 15-hydroxypentadecanoic acid.


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C)C</smiles> is N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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>CCCCCCCCCCCCCCCCCCCCCCC(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](CCCCCCCCCCCCCCCCC)O)O</smiles> is an inositol phosphoceramide compound having a tetracosanoyl group amide-linked to a C20 sphinganine, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid.


The molecule <smiles>OC1=C(C(O)=CC(O)=C1)C=O</smiles> <smiles>OC1=C(C(O)=CC(O)=C1)C=O</smiles> is 2,4,6-trihydroxybenzaldehyde. Its functional parent is phloroglucinol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN[C@H](CO2)C)C)OC)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN[C@H](CO2)C)C)OC)C</smiles> is 1-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2c2c(O)cc3oc(cc(=O)c3c2O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2c2c(O)cc3oc(cc(=O)c3c2O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O</smiles> is A  flavone C-glycoside that is luteolin substituted by a 2-O-alpha-L-rhamnopyranosyl-(1''->2')]-beta-D-xylopyranosyl residue at positon 6. It has been isolated from the leaves and roots of Petrorhagia velutina. It has the role of plant metabolite . Its functional parent is luteolin . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as disaccharide derivative , flavone C-glycoside .


The molecule <smiles>CCCCCCCCCCCCC1=CC(=CC=C1)S(=O)(=O)O</smiles> is a member of the class dodecylbenzenesulfonic acids that is benzenesulfonic acid in which the hydrogen at position 3 of the phenyl ring is substituted by a dodecyl group.


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)CCC[N+](C)(C)C)O</smiles> is a triply charged acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of gamma-butyrobetainyl-CoA. It is a conjugate base of a gamma-butyrobetainyl-CoA.


The molecule <smiles>OC(=O)CCCCCNC(=O)Cc1ccc(O)c(c1)[N+]([O-])=O</smiles> <smiles>OC(=O)CCCCCNC(=O)Cc1ccc(O)c(c1)[N+]([O-])=O</smiles> is an N-acylamino acid consisting of 6-aminohexanoic acid bearing an N-(4-hydroxy-3-nitrophenyl)acetyl substituent. Its functional parent is 6-aminohexanoic acid . It is a conjugate acid of 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproate . It is also related to or classified as N-acyl-amino acid , 2-nitrophenols .


The molecule <smiles>O1[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O)[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O)[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A trisaccharide consisting of alpha-L-arabinopyranose, beta-D-glucopyranose, and alpha-L-arabinopyranose residues joined in sequence by (1->2) glycosidic bonds. Its functional parent is beta-D-Glcp-(1->2)-alpha-L-Arap . It is also related to or classified as trisaccharide .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2c2c(O)cc3oc(cc(=O)c3c2O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2c2c(O)cc3oc(cc(=O)c3c2O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O</smiles> is A  flavone C-glycoside that is luteolin substituted by a 2'-O-alpha-L-rhamnopyranosyl-(1''->2')-alpha-L-arabinopyranosyl residue at position 6. It has been isolated from the leaves and roots of Petrorhagia velutina. It has the role of plant metabolite . Its functional parent is luteolin . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as disaccharide derivative , flavone C-glycoside .


The molecule <smiles>CC1(COC1)CN(C)CC2=CC=C(C=C2)OC</smiles> is a tertiary amino compound that is p-methoxybenzylamine in which the hydrogens attached to the amino group have been replaced by methyl and 3-methyloxetan-3-yl groups. It is a member of oxetanes, a tertiary amino compound and an aromatic ether. It is a conjugate base of a 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine(1+).


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CN</smiles> is a dipeptide formed from glycine and L-phenylalanine residues. It has a role as a metabolite. It is an enantiomer of a Gly-Phe zwitterion.


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


The molecule <smiles>S=C=NCCOP(O)(=O)O</smiles> <smiles>S=C=NCCOP(O)(=O)O</smiles> is A monoalkyl phosphate that is ethyl phosphate in which one of the methyl hydrogens has been replaced by an isothiocyanato group. Its functional parent is ethyl dihydrogen phosphate .  It is also related to or classified as isothiocyanate  . It is also related to or classified as monoalkyl phosphate .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</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 the role of plant metabolite . Its functional parent is (S)-naringenin . It is also related to or classified as (2S)-flavan-4-one  .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as dihydroxyflavone , flavone C-glycoside .


The molecule <smiles>C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O)OP(=O)([O-])[O-]</smiles> is the dianion obtained by removal of two protons from the phosphate group of D-glycero-alpha-D-manno-heptose 7-phosphate. It is a conjugate base of a D-glycero-alpha-D-manno-heptose 7-phosphate.


The molecule <smiles>C[NH2+]CC1=CNC2=CC=CC=C21</smiles> is an organic cation obtained by protonation of the secondary amino function of 3-(methylaminomethyl)indole; major species at pH 7.3. It is an ammonium ion derivative and an organic cation.


The molecule <smiles>C[C@@H](C[C@H](N(C)C(=O)C[C@H](C)C(Cl)(Cl)Cl)C(=O)N[C@@H](C)C1=NC=CS1)C(Cl)(Cl)Cl</smiles> <smiles>C[C@@H](C[C@H](N(C)C(=O)C[C@H](C)C(Cl)(Cl)Cl)C(=O)N[C@@H](C)C1=NC=CS1)C(Cl)(Cl)Cl</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of (4S)-5,5,5-trichloro-N-methyl-N-[(3S)-4,4,4-trichloro-3-methylbutanoyl]-L-leucine with the amino group of (1S)-1-(1,3-thiazol-2-yl)ethanamine. It is a marine metabolite initially isolated from the sponge dysidea herbacea. It has the role of toxin . It has the role of animal metabolite . It has the role of marine metabolite . 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 organochlorine compound  . It is also related to or classified as 1,3-thiazoles .


The molecule <smiles>O([C@H]1[C@H](O[C@@H]2O[C@H](C[C@@H](O)[C@@H]2O)C)[C@H](OC(O)[C@@H]1NC(=O)C)CO)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@H]1[C@H](O[C@@H]2O[C@H](C[C@@H](O)[C@@H]2O)C)[C@H](OC(O)[C@@H]1NC(=O)C)CO)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-D-glucopyranose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding beta-D-galactopyranosyl and 4,6-dideoxy-alpha-L-xylo-pyranosyl derivatives, respectively. It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>C(=C/C(=O)[O-])\\C=C\\C(=O)[O-]</smiles> is a muconate that is the dianion obtained by the deprotonation of both the carboxy groups of trans,trans-muconic acid. It has a role as a human xenobiotic metabolite. It is a muconate and a dicarboxylic acid dianion. It is a conjugate base of a (2E,4E)-5-carboxypenta-2,4-dienoate.


The molecule <smiles>[H][C@]12COC(=O)[C@]1([H])Cc1cc(OC)c(O)cc1[C@@H]2c1ccc(O)c(OC)c1</smiles> <smiles>[H][C@]12COC(=O)[C@]1([H])Cc1cc(OC)c(O)cc1[C@@H]2c1ccc(O)c(OC)c1</smiles> is alpha-Conidendrin. It has the role of metabolite . It is also related to or classified as lignan  .