The molecule <smiles>C(CO)C(CO)O</smiles> is a triol that is butane carrying three hydroxy substituents at position 1, 2 and 4. It has a role as a bacterial xenobiotic metabolite and an Escherichia coli metabolite. It derives from a hydride of a butane.


The molecule <smiles>CCC(=O)N1CCN(CC1)C2=C(C=C(C=C2)N3C(=O)C=CC4=CN=C5C=CC(=CC5=C43)C6=CC7=CC=CC=C7N=C6)C(F)(F)F</smiles> is a member of the class of pyridoquinolines that is 9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2-one bearing an additional 4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl substituent at position 1. It is a potent inhibitor of mTOR and exhibits anti-cancer properties. It has a role as a mTOR inhibitor and an antineoplastic agent. It is a N-acylpiperazine, a N-arylpiperazine, an organofluorine compound, a pyridoquinoline and a member of quinolines.


The molecule <smiles>C=1NC(=NC1C[C@@H](C([O-])=O)[N+](C)(C)C)SO</smiles> <smiles>C=1NC(=NC1C[C@@H](C([O-])=O)[N+](C)(C)C)SO</smiles> is A L-histidine derivative that is ergothioneine in which the thiol hydrogen has been replaced by a hydroxy group. Its functional parent is ergothioneine .  It is also related to or classified as SO-thioperoxol  . It is also related to or classified as amino-acid betaine , L-histidine derivative .


The molecule <smiles>O=C1C(C(=O)NC(=O)CC(C)C)=CNC(=C1)/C=C/CC/C=C/C=C/C(=O)O</smiles> <smiles>O=C1C(C(=O)NC(=O)CC(C)C)=CNC(=C1)/C=C/CC/C=C/C=C/C(=O)O</smiles> is Poronitin B. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>Oc1ccc(cc1)C1CC(=O)c2ccccc2O1</smiles> <smiles>Oc1ccc(cc1)C1CC(=O)c2ccccc2O1</smiles> is 4'-hydroxyflavanone. It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as monohydroxyflavanone .


The molecule <smiles>[H][18O][H]</smiles> <smiles>[H][18O][H]</smiles> is A form of water consisting of two hydrogen atoms covalently bonded to an oxygen-18 atom.  It is also related to or classified as water  . It is also related to or classified as isotopically modified compound .


The molecule <smiles>C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP(O)(O)=O</smiles> <smiles>C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP(O)(O)=O</smiles> is an O-phosphocorrinoid that is cobinamide phosphate having a 5'-adenosyl group attached to the central cobalt atom. It has the role of Escherichia coli metabolite . Its functional parent is cobinamide . It is a conjugate acid of adenosylcobinamide phosphate(1-) . It is also related to or classified as adenosines , O-phosphocorrinoid .


The molecule <smiles>CC1=[N+](C2=CC=CC=C2C(=C1)N)CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)N)C</smiles> is a quinolinium ion comprising decane in which one methyl hydrogen at each end of the molecule has been replaced by a 4-amino-2-methylquinolin-1-yl group. It has a role as an antifungal agent, an antineoplastic agent, an antiseptic drug and a mitochondrial NADH:ubiquinone reductase inhibitor.


The molecule <smiles>C(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])(=O)[H]</smiles> <smiles>C(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])(=O)[H]</smiles> is an organophosphate oxoanion obtained by removal of four protons from the triphosphate function of glycolaldehyde triphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1[C@@H]2[C@@]([C@@]3([C@@](C1)(C([C@@H](C4=C(CC[C@](C4(C)C)(C3)[H])C)O)=O)C)[H])(O)CO2</smiles> <smiles>C1[C@@H]2[C@@]([C@@]3([C@@](C1)(C([C@@H](C4=C(CC[C@](C4(C)C)(C3)[H])C)O)=O)C)[H])(O)CO2</smiles> is 4alpha,10beta-dihydroxy-5beta,20-epoxytax-11-en-9-one. It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as oxetanes , tetracyclic diterpenoid .


The molecule <smiles>O1[C@H](C(O)(C)C)[C@@H](O)[C@@H]2[C@]3([C@@H]1CC[C@]4(C35OC5C[C@@H]6[C@@]4(C=7NC=8C=CC=CC8C7C6)C)C)O2</smiles> <smiles>O1[C@H](C(O)(C)C)[C@@H](O)[C@@H]2[C@]3([C@@H]1CC[C@]4(C35OC5C[C@@H]6[C@@]4(C=7NC=8C=CC=CC8C7C6)C)C)O2</smiles> is Terpendole H. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C</smiles> is (3S,9S,10S)-16-(dimethylamino)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12CC(C)(C)C[C@]1([H])[C@@]1(C)C[C@@H](OC(=O)C3=C(C)C=C(O)C=C3O)[C@@]1(O)C(CO)=C2</smiles> <smiles>[H][C@@]12CC(C)(C)C[C@]1([H])[C@@]1(C)C[C@@H](OC(=O)C3=C(C)C=C(O)C=C3O)[C@@]1(O)C(CO)=C2</smiles> is A sesquiterpenoid resulting from the formal condensation of the carboxy group of o-orsellinic acid with the 2-hydroxy group of (2R,2aS,4aS,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,6,7,7a,7b-octahydro-2aH-cyclobuta[e]indene-2,2a-diol. It is a metabolite isolated from the fungus Armillaria mellea. It has the role of fungal metabolite . Its functional parent is o-orsellinic acid . It is also related to or classified as primary allylic alcohol  . It is also related to or classified as tertiary allylic alcohol  .  It is also related to or classified as phenols  . It is also related to or classified as sesquiterpenoid , benzoate ester , carbotricyclic compound .


The molecule <smiles>C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)[C@H](C)N)C(=O)O)CO)[C@@H](C)O)CC6=CC=CC=C6)O</smiles> is a fourteen-membered heterodetic cyclic peptide comprising the sequence Ala-Gly-Cys-Lys-Asn-Phe-Phe-Trp-Lys-Thr-Phe-Thr-Ser-Cys cyclised by a disulfide bridge between the two Cys residues at positions 3 and 14. It is a heterodetic cyclic peptide and a peptide hormone.


The molecule <smiles>[NH3+][C@@H](CSC(C#N)C1=CNC2=C1C=CC=C2)C(=O)NCC(=O)[O-]</smiles> <smiles>[NH3+][C@@H](CSC(C#N)C1=CNC2=C1C=CC=C2)C(=O)NCC(=O)[O-]</smiles> is A dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of Cys(IAN)-Gly; major species at pH 7.3. It is also related to or classified as dipeptide zwitterion  .


The molecule <smiles>C1C(NC(S1)C2=CC=CO2)C(=O)O</smiles> <smiles>C1C(NC(S1)C2=CC=CO2)C(=O)O</smiles> is 2-(2-furanyl)-4-thiazolidinecarboxylic acid. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[Na+].OC([O-])=O</smiles> <smiles>[Na+].OC([O-])=O</smiles> is sodium hydrogencarbonate. It has the role of antacid . It has the role of food anticaking agent . It is also related to or classified as organic sodium salt , one-carbon compound .


The molecule <smiles>O=C1C2=C(OC=C1C3=CC=C(O)C=C3)C=C(OC4O[C@H]([C@H](O)[C@H]([C@H]4OC)O)C)C=C2OC5O[C@H]([C@H](O)[C@H]([C@H]5O)O)C</smiles> <smiles>O=C1C2=C(OC=C1C3=CC=C(O)C=C3)C=C(OC4O[C@H]([C@H](O)[C@H]([C@H]4OC)O)C)C=C2OC5O[C@H]([C@H](O)[C@H]([C@H]5O)O)C</smiles> is Genestein G2. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>COc1ccc(cc1)-c1coc2cc([O-])ccc2c1=O</smiles> <smiles>COc1ccc(cc1)-c1coc2cc([O-])ccc2c1=O</smiles> is A flavonoid oxoanion that is the conjugate base of formononetin, obtained by deprotonation of the 7-hydroxy group. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>OC(=O)c1c[nH]c2ccccc12</smiles> <smiles>OC(=O)c1c[nH]c2ccccc12</smiles> is an indole-3-carboxylic acid carrying a carboxy group at position 3. It has the role of bacterial metabolite . It has the role of human metabolite . It is a conjugate acid of indole-3-carboxylate . It is also related to or classified as indol-3-yl carboxylic acid .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxyl group of indole-3-carboxylic acid. It is a conjugate base of an indole-3-carboxylic acid.


The molecule <smiles>[NH3+][C@@H](CS/C(=N/O)/CC=1C=2C=CC=CC2NC1)C(=O)NCC(=O)[O-]</smiles> <smiles>[NH3+][C@@H](CS/C(=N/O)/CC=1C=2C=CC=CC2NC1)C(=O)NCC(=O)[O-]</smiles> is A dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of S-[(E)-N-hydroxy-2-(indol-3-yl)ethanimidoyl]-L-cysteinylglycine; major species at pH 7.3. It is also related to or classified as dipeptide zwitterion  .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC</smiles> is 1-(4-fluorophenyl)-3-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1N([C@H](C(=O)N[C@H]1CC=2C3=C(C=CC=C3)N(C2)C(C=C)(C)C)C[C@H](CO)C)C</smiles> <smiles>O=C1N([C@H](C(=O)N[C@H]1CC=2C3=C(C=CC=C3)N(C2)C(C=C)(C)C)C[C@H](CO)C)C</smiles> is Cyclomarazine A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O=C1C2=C(O)C=CC=C2C(=O)[C@]3([C@]1(O)[C@@H](O[C@H](C3)CC(=O)OC)C)O</smiles> <smiles>O=C1C2=C(O)C=CC=C2C(=O)[C@]3([C@]1(O)[C@@H](O[C@H](C3)CC(=O)OC)C)O</smiles> is 2754a. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>NC1=CC=CC=C1C(=O)CC[NH3+]</smiles> <smiles>NC1=CC=CC=C1C(=O)CC[NH3+]</smiles> is A primary ammonium ion that is the conjugate acid of kynuramine resulting from the protonation of the primary amino group; major species at pH 7.3. It is a conjugate acid of kynuramine . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>C[NH+](C)CCC[C@@]1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F</smiles> is a 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium resulting from the protonation of the tertiary amino group of escitalopram. It is a conjugate acid of an escitalopram. It is an enantiomer of a (R)-citalopram(1+).


The molecule <smiles>[NH3+][C@@H](CS/C(=N\O)/CC=1C=CC=CC1)C(=O)NCC(=O)[O-]</smiles> <smiles>[NH3+][C@@H](CS/C(=N\O)/CC=1C=CC=CC1)C(=O)NCC(=O)[O-]</smiles> is A dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of S-[(Z)-N-hydroxy-2-phenylethanimidoyl]-L-cysteinylglycine; major species at pH 7.3. It is also related to or classified as dipeptide zwitterion  .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. 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@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O</smiles> <smiles>CC(C)C[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O</smiles> is A polypeptide compound composed of ten natural and non-natural amino acid resiudes in a linear sequence. It has the role of antineoplastic agent . It has the role of hormone antagonist . It is also related to or classified as polypeptide  .


The molecule <smiles>O=C/1N2[C@@H](CCC2)C(\C1=C(\O)/C=C/CCCCCCC)=O</smiles> <smiles>O=C/1N2[C@@H](CCC2)C(\C1=C(\O)/C=C/CCCCCCC)=O</smiles> is Pyreudione C. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , cyclic ketone .


The molecule <smiles>Cl[C@@H]1[C@@H](O)[C@@H]([C@H](/C=C/C=C/C(=O)O)[C@@H]2[C@@H]1C[C@@](O)(C)C[C@H]2C)C</smiles> <smiles>Cl[C@@H]1[C@@H](O)[C@@H]([C@H](/C=C/C=C/C(=O)O)[C@@H]2[C@@H]1C[C@@](O)(C)C[C@H]2C)C</smiles> is Tanzawaic acid P. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>CCCCC[C@H]1O[C@H]1C\C=C/CCCCCCCC(O)=O</smiles> <smiles>CCCCC[C@H]1O[C@H]1C\C=C/CCCCCCCC(O)=O</smiles> is an optically active form of vernolic acid having (12S,13R)-configuration. It is also related to or classified as vernolic acid  . It is also related to or classified as oxylipin .


The molecule <smiles>S([O-])(=O)(=O)C=1C=2C(C(/N=N/C=3C4=C(C=C(S([O-])(=O)=O)C=C4)C=CC3O)=CC1)=CC=CC2.[Na+].[Na+]</smiles> <smiles>S([O-])(=O)(=O)C=1C=2C(C(/N=N/C=3C4=C(C=C(S([O-])(=O)=O)C=C4)C=CC3O)=CC1)=CC=CC2.[Na+].[Na+]</smiles> is C.I. Acid Red 13. It is also related to or classified as naphthalenes , monoazo compound .


The molecule <smiles>Cc1cc(C)cc(O)c1</smiles> <smiles>Cc1cc(C)cc(O)c1</smiles> is A member of the class of  phenols that phenol substituted by methyl groups at positions 3 and 5. It has the role of xenobiotic metabolite . It is also related to or classified as phenols  .


The molecule <smiles>[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\C(N1[Co+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O</smiles> <smiles>[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\C(N1[Co+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O</smiles> is A cobalt corrinoid that is cob(III)yrinic acid a,c-diamide having a 5'-adenosyl group attached to the central cobalt atom. It has the role of mouse metabolite . Its functional parent is cob(III)yrinic acid a,c diamide . It is a conjugate acid of adenosylcob(III)yrinate a,c-diamide(4-) . It is also related to or classified as cobalt corrinoid .


The molecule <smiles>C[C@H](CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[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 an acyl-CoA(4-) that is the tetraanion of 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It has a role as a human metabolite. It is a conjugate base of a 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA.


The molecule <smiles>C1(CC=[N+](O)[O-])=CC=CC=C1</smiles> <smiles>C1(CC=[N+](O)[O-])=CC=CC=C1</smiles> is an aci-nitro compound resulting from the formal tautomerisation of the nitro group of (2-nitroethyl)benzene. It is also related to or classified as aci-nitro compound  . It is also related to or classified as benzenes .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 4,4,4-trifluoro-N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>ClCC[C@H]1C(=O)N[C@@]2([C@]1(OC2=O)C)[C@@H](O)C(C)C</smiles> <smiles>ClCC[C@H]1C(=O)N[C@@]2([C@]1(OC2=O)C)[C@@H](O)C(C)C</smiles> is Antiprotealide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[C@H]1([C@@]2([C@@]3([C@@](CC1)(CCC4=C(CC[C@](C4(C)C)(C3)[H])C)C)[H])CO2)O</smiles> <smiles>[C@H]1([C@@]2([C@@]3([C@@](CC1)(CCC4=C(CC[C@](C4(C)C)(C3)[H])C)C)[H])CO2)O</smiles> is 4beta,20-epoxy-5alpha-hydroxy-tax-1112-ene. It is also related to or classified as epoxide  . It is also related to or classified as tetracyclic diterpenoid .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)NCCC(=O)OC(=O)C3=CC=CC=C3)O</smiles> is a carbamate ester of thymidine in which the 5'-hydroxy group has been esterified with [3-(benzoyloxy)-3-oxopropyl]carbamic acid, It derives from a thymidine.


The molecule <smiles>Oc1cc(Cl)c(cc1Cl)-c1cc(Cl)c(Cl)cc1Cl</smiles> <smiles>Oc1cc(Cl)c(cc1Cl)-c1cc(Cl)c(Cl)cc1Cl</smiles> is 4-Hydroxy-2,2',4',5,5'-pentachlorobiphenyl.  It is also related to or classified as dichlorobenzene  . It is also related to or classified as trichlorobenzene  . It is also related to or classified as biphenyls .


The molecule <smiles>C1[C@@H](N=C(C(=O)N1)C2=CNC3=C2C=CC(=C3)Br)C4=CNC5=C4C=CC(=C5)Br</smiles> is an optically active form of hamacanthin A having S-configuration. It is an antifungal drug isolated from deep water marine sponge Hamacantha sp.


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC[C@H]2O[C@@H]([C@@H]([C@H]([C@@H]2O)O)O)O[C@@H]3[C@H]([C@H](O[C@@H]([C@H]3O)CO)OC[C@H]4OC([C@@H]([C@H]([C@@H]4O)O)O)O)O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC[C@H]2O[C@@H]([C@@H]([C@H]([C@@H]2O)O)O)O[C@@H]3[C@H]([C@H](O[C@@H]([C@H]3O)CO)OC[C@H]4OC([C@@H]([C@H]([C@@H]4O)O)O)O)O</smiles> is A glucotetrose composed of two isomaltose units joined by an alpha-(1->3)-linkage. Its functional parent is isomaltose . It is also related to or classified as glucotetraose .


The molecule <smiles>[H][C@]1(OC(=O)c2c3OCOc3ccc12)[C@]1([H])N(C)CCc2cc3OCOc3cc12</smiles> <smiles>[H][C@]1(OC(=O)c2c3OCOc3ccc12)[C@]1([H])N(C)CCc2cc3OCOc3cc12</smiles> is capnoidine. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>O=C1OC(=O)C2=C1[C@@H](O)[C@@H](CC=3C(=O)OC(C3C[C@H]2CCC)=O)CC</smiles> <smiles>O=C1OC(=O)C2=C1[C@@H](O)[C@@H](CC=3C(=O)OC(C3C[C@H]2CCC)=O)CC</smiles> is (-)-1-Hydroxybybetaochlamic acid. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>O(C1C(O)C(O)C(OC1C)OC=2C(=O)C=3C(OC2C4=CC(O)=C(O)C=C4)=CC(OC5OC(C(O)C(O)C5O)COC6OC(C(O)C(O)C6O)C)=CC3O)C7OC(C(O)C(O)C7O)CO</smiles> <smiles>O(C1C(O)C(O)C(OC1C)OC=2C(=O)C=3C(OC2C4=CC(O)=C(O)C=C4)=CC(OC5OC(C(O)C(O)C5O)COC6OC(C(O)C(O)C6O)C)=CC3O)C7OC(C(O)C(O)C7O)CO</smiles> is Quercetin 3-(glucosyl-(1->4)-rhamnoside) 7-rutinoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O1[C@@H](O[C@H]2[C@@H](O)[C@H](OC(O)[C@@H]2O)CO)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](O[C@H]2[C@@H](O)[C@H](OC(O)[C@@H]2O)CO)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O)[C@H]1CO</smiles> is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and D-galactopyranose residues joined in sequence by (1->3) glycosidic bonds. Its functional parent is beta-D-GlcpNAc-(1->3)-D-Galp . Its functional parent is beta-D-Galp-(1->3)-beta-D-GlcpNAc .  It is also related to or classified as oligosaccharide  . It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>[H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co--]57(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc5c(N)ncnc15)N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O</smiles> <smiles>[H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co--]57(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc5c(N)ncnc15)N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O</smiles> is A cobalt-corrinoid hexaamide comprising cobinamide having an adenosyl group attached to cobalt. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is cobinamide . It is also related to or classified as cobalt-corrinoid hexaamide .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@@]6([C@H]7CC[C@@]89[C@@H]1CC(CC[C@]1(CO8)[C@@H](C[C@]9([C@@]7(CC[C@H]6C5(C)C)C)C)O)(C)C)C)CO)O)O)O)O)O</smiles> is a triterpenoid saponin isolated from Myrsine australis and Ardisia japonica and has been shown to exhibit antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a triterpenoid saponin, a hexacyclic triterpenoid, a tetrasaccharide derivative and a bridged compound.


The molecule <smiles>O1[C@@H]([C@H]([C@H]2[C@H]([C@H]1OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O[C@H]4[C@@H]([C@H](O[C@@H]([C@@H]4O)OC[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O2)O5)O)O)O)CO)O)O3)O)O)O)O)O)CO</smiles> <smiles>O1[C@@H]([C@H]([C@H]2[C@H]([C@H]1OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O[C@H]4[C@@H]([C@H](O[C@@H]([C@@H]4O)OC[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O2)O5)O)O)O)CO)O)O3)O)O)O)O)O)CO</smiles> is A cyclic tetrasaccharide constructed from four alpha-glucopyranosyl residues joined by alternate alpha-(1->6)- and alpha-(1->3)-linkages. Its functional parent is isomaltose . Its functional parent is nigerose . It is also related to or classified as tetrasaccharide  . It is also related to or classified as macrocycle  .


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


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylmethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[K+].N(=O)[O-]</smiles> <smiles>[K+].N(=O)[O-]</smiles> is potassium nitrite. It has the role of antihypertensive agent . It has the role of antimicrobial food preservative . It is also related to or classified as inorganic potassium salt , inorganic molecular entity .


The molecule <smiles>C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.O.O.[Cl-].[Cl-].[Ru+2]</smiles> is the dihydrate of a tris(1,10-phenanthroline)ruthenium(2+) dichloride salt. It has a role as a fluorochrome. It is an organic chloride salt and a hydrate. It contains a tris(1,10-phenanthroline)ruthenium(2+).


The molecule <smiles>C([C@@H](NC(=O)CC(C)C)C)(=O)O</smiles> <smiles>C([C@@H](NC(=O)CC(C)C)C)(=O)O</smiles> is an N-acyl-L-alanine resulting from the formal condensation of carboxy group of isovaleric acid with the amino group of L-alanine. It has the role of human blood serum metabolite . Its functional parent is isovaleric acid . It is also related to or classified as N-acyl-L-alanine  .


The molecule <smiles>O=C1N[C@H](C(=O)NC1CC=2C3=C(C(=CC=C3)CC=C(C)C)NC2)C</smiles> <smiles>O=C1N[C@H](C(=O)NC1CC=2C3=C(C(=CC=C3)CC=C(C)C)NC2)C</smiles> is Terezine D. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[16O]</smiles> <smiles>[16O]</smiles> is the stable isotope of oxygen with relative atomic mass 15.994914. The most abundant (99.76 atom percent) isotope of naturally occurring oxygen. It is also related to or classified as oxygen atom  .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C</smiles> is A member of the class of phytosterols that is stigmast-5-ene substituted by a beta-hydroxy group at position 3. It has the role of antioxidant . It has the role of anticholesteremic drug . It has the role of sterol methyltransferase inhibitor . It has the role of mouse metabolite . It has the role of plant metabolite .  It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as C29-steroid  .  It is also related to or classified as 3beta-sterol  . It is also related to or classified as stigmastane sterol , phytosterols .


The molecule <smiles>C(CC=C=CCCCC(O)=O)CCCCCCCCC</smiles> <smiles>C(CC=C=CCCCC(O)=O)CCCCCCCCC</smiles> is A C18, 5,6-allenic fatty acid. It is also related to or classified as allenic fatty acid , octadecadienoic acid .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCCCCCCCCCCCCCCCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCCCCCCCCCCCCCCCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is henicosanoyl-CoA(4-). It is also related to or classified as saturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .


The molecule <smiles>Oc1ccc(c(Cl)c1)-c1c(Cl)cc(Cl)cc1Cl</smiles> <smiles>Oc1ccc(c(Cl)c1)-c1c(Cl)cc(Cl)cc1Cl</smiles> is 4-Hydroxy-2,2',4',6'-tetrachlorobiphenyl.  It is also related to or classified as trichlorobenzene  . It is also related to or classified as biphenyls , monochlorobenzenes .


The molecule <smiles>Clc1ccc(\C=C\C(=O)c2ccccc2)cc1</smiles> <smiles>Clc1ccc(\C=C\C(=O)c2ccccc2)cc1</smiles> is A member of the class of  chalcones that is trans-chalcone substituted by a chloro group at position 4. Its functional parent is trans-chalcone . It is also related to or classified as chalcones  . It is also related to or classified as monochlorobenzenes .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O</smiles> is a mannosylated ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid. It derives from an Ins-1-P-Cer(d18:0/26:0).


The molecule <smiles>OC(=O)[C@@H](N)CC(N[C@H](C(O)=O)CCC(=O)O)=O</smiles> <smiles>OC(=O)[C@@H](N)CC(N[C@H](C(O)=O)CCC(=O)O)=O</smiles> is A dipeptide consisting of an L-aspartyl residue attached to L-glutamic acid via the beta-carboxy group. It has the role of human blood serum metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1(CC(=O)C2=C(O1)C=CC3=C2NC(=O)[C@]34C[C@]5(C[NH+]6CCC[C@H]6C[C@@H]5C4(C)C)[N+](=O)[O-])C</smiles> is an organooxygen compound and an organonitrogen compound. It has a role as a metabolite. It derives from a delta-amino acid.


The molecule <smiles>CCC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC([O-])=O</smiles> <smiles>CCC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC([O-])=O</smiles> is an oxo monocarboxylic acid anion that is the monoanion obtained by the deprotonation of the carboxy group of aklanonic acid. It is a conjugate acid of aklanonate(2-) . It is also related to or classified as oxo monocarboxylic acid anion .


The molecule <smiles>O=C/1N[C@H](C(=O)N\C1=C/C2=CC=C(OC)C=C2)CC3=CC=CC=C3</smiles> <smiles>O=C/1N[C@H](C(=O)N\C1=C/C2=CC=C(OC)C=C2)CC3=CC=CC=C3</smiles> is Nocazine D/E. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>Oc1c(Cl)cc(-c2ccc(Cl)c(Cl)c2)c(Cl)c1Cl</smiles> <smiles>Oc1c(Cl)cc(-c2ccc(Cl)c(Cl)c2)c(Cl)c1Cl</smiles> is 4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl.  It is also related to or classified as dichlorobenzene  . It is also related to or classified as trichlorobenzene  . It is also related to or classified as biphenyls .


The molecule <smiles>CCc1c(-c2ccc(OC)cc2)c(=O)oc2cc(O)ccc12</smiles> <smiles>CCc1c(-c2ccc(OC)cc2)c(=O)oc2cc(O)ccc12</smiles> is A hydroxycoumarin that is coumarin substituted by an ethyl group at position 4, a hydroxy group at position 7 and a p-methoxyphenyl group at position 3 respectively. Its functional parent is coumarin . It is also related to or classified as monomethoxybenzene , hydroxycoumarin .


The molecule <smiles>C/C/1=C\\C/C=C(/C=C/[C@H](CCC2=C[C@@H](C1)OC2=O)C(C)C)\\C</smiles> is a cembrane diterpenoid isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone and a macrocycle.


The molecule <smiles>O([C@@H](COP(=O)(OC[C@H](COP(=O)(O)O)O)O)COC(CCCCCCC/C=C\CCCCCCCC)=O)C(CCCCCCCCCCCCCCC)=O</smiles> <smiles>O([C@@H](COP(=O)(OC[C@H](COP(=O)(O)O)O)O)COC(CCCCCCC/C=C\CCCCCCCC)=O)C(CCCCCCCCCCCCCCC)=O</smiles> is A 3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and hexadecanoyl respectively. It has the role of Brassica napus metabolite . Its functional parent is hexadecanoic acid . Its functional parent is oleic acid . It is also related to or classified as 1-(3-sn-phosphatidyl)-sn-glycerol 3-phosphate  .


The molecule <smiles>O=C1C2=CC3=C(C=O)[C@@H](O)CC[C@@]3(C)CC[C@]2(C)[C@H]([C@H]1OC(=O)C)C(C)C</smiles> <smiles>O=C1C2=CC3=C(C=O)[C@@H](O)CC[C@@]3(C)CC[C@]2(C)[C@H]([C@H]1OC(=O)C)C(C)C</smiles> is Guanacastepene. It is also related to or classified as ketone  . It is also related to or classified as carboxylic ester  .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2COS(O)(=O)=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2COS(O)(=O)=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino trisaccharide comprised of N-acetyl-alpha-neuraminyl, N-acetyl-beta-D-galactosaminyl and N-acetyl-6-O-sulfo-beta-D-glucosamine residues linked sequentially (2->6) and (1->4). It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , oligosaccharide sulfate , amino trisaccharide .


The molecule <smiles>CCCCCCCCC1=CC=C(CCC(N)(CO)COC)C=C1</smiles> <smiles>CCCCCCCCC1=CC=C(CCC(N)(CO)COC)C=C1</smiles> is an aminoalcohol that is benzene substituted by a 3-amino-3-(hydroxymethyl)-4-methoxybutyl group at position 1 and an octyl group at position 4. Its functional parent is fingolimod .   It is also related to or classified as ether  . It is also related to or classified as amino alcohol , benzenes , primary amino compound .


The molecule <smiles>Oc1c(Cl)cc(cc1Cl)-c1ccccc1</smiles> <smiles>Oc1c(Cl)cc(cc1Cl)-c1ccccc1</smiles> is 4-Hydroxy-3,5-dichlorobiphenyl.  It is also related to or classified as dichlorobenzene  . It is also related to or classified as biphenyls .


The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)(C)C(=O)O</smiles> is an ent-kaurane diterpenoid that is ent-kauran-19-oic acid in which a double bond is present at position 16(17); exhibits anticancer and anti-HIV 1 activity. It has a role as an anti-HIV-1 agent, an antineoplastic agent and a plant metabolite. It is a conjugate acid of an ent-kaur-16-en-19-oate.


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)CO</smiles> is A trisaccharide consisting of two beta-D-galactopyranose residues and a 2-acetamido-2-deoxy-D-glucopyranose residue joined in sequence by (1->3) and (1->4) glycosidic bonds. Its functional parent is beta-D-Galp-(1->4)-D-GlcpNAc . Its functional parent is beta-(1->3)-galactobiose . It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>O(C(=O)CCCCCCC)CC(O)COC(=O)CCCCCCC</smiles> <smiles>O(C(=O)CCCCCCC)CC(O)COC(=O)CCCCCCC</smiles> is A 1,3-diglyceride in which both acyl groups are specified as octanoyl. It has the role of Brassica napus metabolite . It has the role of excipient . Its functional parent is octanoic acid . It is also related to or classified as 1,3-diglyceride  .


The molecule <smiles>O=C(NC1=CC=C([C@H]2[C@H](N)C2)C=C1)CCCC3=CC=C(C(NC4=CC=CC=C4N)=O)C=C3</smiles> <smiles>O=C(NC1=CC=C([C@H]2[C@H](N)C2)C=C1)CCCC3=CC=C(C(NC4=CC=CC=C4N)=O)C=C3</smiles> is corin is a dual inhibitor of histone lysine specific demethylase (LSD1) and histone deacetylase (HDAC), with a Ki(inact) of 110 nM for LSD1 and an IC50 of 147 nM for HDAC1. It is also related to or classified as organic molecular entity .


The molecule <smiles>O=C(O)/C=C/C=C/C=C/[C@@H]1[C@@](O)(C(=C[C@H]2[C@H]1CC=C(C2)CO)C)[C@]3(O[C@@H]3[C@@H](CC)C)C</smiles> <smiles>O=C(O)/C=C/C=C/C=C/[C@@H]1[C@@](O)(C(=C[C@H]2[C@H]1CC=C(C2)CO)C)[C@]3(O[C@@H]3[C@@H](CC)C)C</smiles> is Cladobotric acid B. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC#CC#CC(=O)c1ccccc1</smiles> <smiles>CC#CC#CC(=O)c1ccccc1</smiles> is capillin. It is also related to or classified as ynone  . It is also related to or classified as aromatic ketone .


The molecule <smiles>Oc1ccc(\C=C\C(=O)c2ccccc2)cc1</smiles> <smiles>Oc1ccc(\C=C\C(=O)c2ccccc2)cc1</smiles> is A member of the class of chalcones that is trans-chalcone substituted by a hydroxy group at position 4. It has the role of antihypertensive agent . It has the role of plant metabolite . Its functional parent is trans-chalcone . It is also related to or classified as chalcones  . It is also related to or classified as phenols  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC(=O)C[C@@H](C(=O)O)N)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)NC(=O)C)O</smiles> is a glucosaminoglycan consisting of L-asparagine having the pentasaccharide alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc attached at the N(4)-position It is a glucosamine oligosaccharide, a glucosaminoglycan and a N(4)-glycosyl-L-asparagine.


The molecule <smiles>C(=O)([O-])CC1C(C(CC1)=O)C/C=C\C(C)OS([O-])(=O)=O</smiles> <smiles>C(=O)([O-])CC1C(C(CC1)=O)C/C=C\C(C)OS([O-])(=O)=O</smiles> is A 5-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy and sulfate groups of 11-sulfojasmonic acid. Major species at pH 7.3.  It is also related to or classified as organosulfate oxoanion  . It is also related to or classified as 5-oxo monocarboxylic acid anion .


The molecule <smiles>CCCC(C)CCCCCCCCCCC(=O)O</smiles> is a methyl-branched fatty acid that is pentadecanoic acid substituted by a methyl group at position 12. It has a role as a bacterial xenobiotic metabolite, a marine metabolite and a Caenorhabditis elegans metabolite. It is a methyl-branched fatty acid, a long-chain fatty acid and a saturated fatty acid.


The molecule <smiles>O=C(NCCCC(=O)O)/C=C(\CCO)/C</smiles> <smiles>O=C(NCCCC(=O)O)/C=C(\CCO)/C</smiles> is Fuscoatramide. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(C)(C)[C@@H](/C(=C\\C1=CC=C(C=C1)Cl)/N2C=NC=N2)O</smiles> is a (1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol that has S configuration at the chiral centre. It is the enantiomer of (R)-uniconazole; the fungicide and plant growth retardant uniconazole is the racemic mixture comprising (R)-uniconazole and uniconazole-P. It has a role as a plant growth retardant, an antifungal agrochemical and an EC 1.14.13.78 (ent-kaurene oxidase) inhibitor. It is a (1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol, a conazole fungicide and a triazole fungicide. It is an enantiomer of a (R)-uniconazole.


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]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[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]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A linear amino tetrasaccharide comprising alpha-L-fucosyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and alpha-D-mannose residues linked sequentially (1->2), (1->4) and (1->2). It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>CC(=CCC1=C2C(=C(C3=C1O[C@@]45[C@H]6C[C@@](C=C4C3=O)(C(=O)[C@@]5(OC6(C)C)CC=C(C)C)OC)O)C=CC(O2)(C)C)C</smiles> is an organic heterohexacyclic compound that is deoxymorellin substituted by a methoxy group at position 7. Isolated from Garcinia hanburyi, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclic ether, a cyclic ketone, an organic heterohexacyclic compound, a member of phenols and a polycyclic cage. It derives from a morellin.


The molecule <smiles>C(=O)([O-])CC1C(C(CC1)=O)C/C=C\C(C)O</smiles> <smiles>C(=O)([O-])CC1C(C(CC1)=O)C/C=C\C(C)O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 12-hydroxyjasmonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 5-oxo monocarboxylic acid anion , hydroxy monocarboxylic acid anion .


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


The molecule <smiles>O([C@@H]1[C@@H](O)C(O[C@@H]([C@@H]1O)CO)O[C@H]([C@@H](NC(=O)C)CO)[C@@H](O)[C@H](O)CO)C2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> <smiles>O([C@@H]1[C@@H](O)C(O[C@@H]([C@@H]1O)CO)O[C@H]([C@@H](NC(=O)C)CO)[C@@H](O)[C@H](O)CO)C2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> is A glycosyl alditol derivative consisting of 2-acetamido-2-deoxy-D-glucopyranose, D-galactopyranose and 2-acetamido-2-deoxy-D-galactitol residues joined in sequence by (1->3) glycosidic bonds. Its functional parent is N-acetyl-D-galactosaminitol . It is also related to or classified as partially-defined glycan , acetamides , glycosyl alditol derivative .


The molecule <smiles>[C@]12(CC[C@@H](C)C[C@]1(C=C([C@H]([C@H]2C(=O)C3=C\C(\NC3=O)=C\C(C)C)/C(=C/C)/C)C)C)[H]</smiles> <smiles>[C@]12(CC[C@@H](C)C[C@]1(C=C([C@H]([C@H]2C(=O)C3=C\C(\NC3=O)=C\C(C)C)/C(=C/C)/C)C)C)[H]</smiles> is myceliothermophin E.  It is also related to or classified as polyketide  . It is also related to or classified as hexahydronaphthalenes .


The molecule <smiles>C[C@H]1C[C@@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@H](CC[C@H](OC(C)=O)[C@]22CO2)[C@]1(C)[C@H]1C[C@@H]2C=CO[C@@H]2O1</smiles> <smiles>C[C@H]1C[C@@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@H](CC[C@H](OC(C)=O)[C@]22CO2)[C@]1(C)[C@H]1C[C@@H]2C=CO[C@@H]2O1</smiles> is A diterpenoid isolated from Caryopteris divaricata. It has the role of plant metabolite .  It is also related to or classified as diterpenoid  . It is also related to or classified as acetate ester  . It is also related to or classified as spiro-epoxide , furofuran , cyclic acetal .


The molecule <smiles>CC(C)/C(=C/C(=O)[O-])/C(=O)[O-]</smiles> is dicarboxylate anion of 2-isopropylmaleic acid; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-isopropylmaleic acid.


The molecule <smiles>C(=O)([O-])CC1C(C(CC1)=O)C/C=C\CCOS([O-])(=O)=O</smiles> <smiles>C(=O)([O-])CC1C(C(CC1)=O)C/C=C\CCOS([O-])(=O)=O</smiles> is A 5-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy and sulfate groups of 12-sulfojasmonic acid. Major species at pH 7.3.  It is also related to or classified as organosulfate oxoanion  . It is also related to or classified as 5-oxo monocarboxylic acid anion .


The molecule <smiles>O=C/1NC(C(=O)NCC(=O)N(C(C(=O)NC(C(=O)OC(C(C(NC(C(N[C@@H](C(N\C1=C/C)=O)CC2=CC=C(O)C=C2)=O)C(O)C)=O)NC(=O)C(NC(=O)C(O)C(O)CCCCCCCCCCC)C(O)C)C)CCC(=O)N)C(O[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@@H]3O)O)CO)C)C)CCC(=O)N</smiles> <smiles>O=C/1NC(C(=O)NCC(=O)N(C(C(=O)NC(C(=O)OC(C(C(NC(C(N[C@@H](C(N\C1=C/C)=O)CC2=CC=C(O)C=C2)=O)C(O)C)=O)NC(=O)C(NC(=O)C(O)C(O)CCCCCCCCCCC)C(O)C)C)CCC(=O)N)C(O[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@@H]3O)O)CO)C)C)CCC(=O)N</smiles> is Habetaallidin A. It is also related to or classified as glycoside  . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@H]1OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@H]1OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-mannopyranose and beta-D-mannopyranose residues joined in sequence by (1->6) glycosidic bonds. Its functional parent is beta-D-GlcpNAc-(1->6)-alpha-D-Manp . Its functional parent is alpha-D-Manp-(1->6)-beta-D-Manp . It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>C[N+]1=CC2=C(C=C1)C3=C(N2)C=CC(=C3)Cl</smiles> is a member of the class of beta-carbolines that is 9H-beta-carbolin-2-ium substituted by a chloro group at position 6 and a methyl group at position 2. It is isolated from a fresh water cyanobacterium Nostoc 78-12A and acts as an inhibitor of butyrylcholinesterase. It has a role as a metabolite, an EC 3.1.1.8 (cholinesterase) inhibitor and an antimalarial. It is a member of beta-carbolines, an organochlorine compound, an organic cation and an alkaloid.


The molecule <smiles>C(CCCCCCCCCC)CCCCC(OCCO)=O</smiles> <smiles>C(CCCCCCCCCC)CCCCC(OCCO)=O</smiles> is A hexadecanoate ester obtained by the formal condensation of carboxy group of hexadecaoic acid with one of the hydroxy groups of ethylene glycol. It has the role of Brassica napus metabolite . Its functional parent is ethylene glycol . It is also related to or classified as primary alcohol  . It is also related to or classified as hexadecanoate ester  .


The molecule <smiles>O=C1C2=C(C3=C(NC4=C3C[C@@H]5CC[C@@]6([C@@]([C@@]45C)(CC[C@H]7[C@@]68OC8[C@H](O)[C@H](O7)C(O)(C)C)C)O)C=C2)C[C@H]9[C@@H]1C(OC9(C)C)(C)C</smiles> <smiles>O=C1C2=C(C3=C(NC4=C3C[C@@H]5CC[C@@]6([C@@]([C@@]45C)(CC[C@H]7[C@@]68OC8[C@H](O)[C@H](O7)C(O)(C)C)C)O)C=C2)C[C@H]9[C@@H]1C(OC9(C)C)(C)C</smiles> is Lolitrem N. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[O-]C(=O)CNC(=O)c1ccccc1</smiles> <smiles>[O-]C(=O)CNC(=O)c1ccccc1</smiles> is an alpha-amino-acid anion that is the conjugate base of N-benzoylglycine; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as hippurates .


The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@H]1OC[C@H](O)CO)CO</smiles> <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@H]1OC[C@H](O)CO)CO</smiles> is A isofloridoside in which position 2 of the glyceryl moiety has R configuration. It is also related to or classified as isofloridoside  .


The molecule <smiles>C(CC=O)(=O)C1=CC=CC=C1N</smiles> <smiles>C(CC=O)(=O)C1=CC=CC=C1N</smiles> is product of the enzymatic  deamination of kynuramine. It is also related to or classified as aldehyde  . It is also related to or classified as substituted aniline , aromatic ketone .


The molecule <smiles>CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1</smiles> <smiles>CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1</smiles> is A monocarboxylic acid amide that is the 2-(diethylamino)ethyl amide of 2-butoxyquinoline-4-carboxylic acid. One of the most potent and toxic of the long-acting local anesthetics, its parenteral use was restricted to spinal anesthesia. It is now generally only used (usually as the hydrochloride) in creams and ointments and in suppositories for temporary relief of pain and itching associated with skin and anorectal conditions. It has the role of topical anaesthetic . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as aromatic ether , tertiary amino compound .


The molecule <smiles>CC/C=C\\CC1C(O1)C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)O</smiles> is a epoxydocosatetraenoic acid obtained by formal epoxidation across the 16,17-double bond of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It has a role as a human xenobiotic metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,13Z,19Z)-16,17-epoxydocosatetraenoate.


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSCC(O)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSCC(O)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is an S-alkyl-CoA having carboxymethyl as the S-alkyl component. It has the role of Brassica napus metabolite . It has the role of EC 2.3.3.1 [citrate (Si)-synthase] inhibitor . It is also related to or classified as S-alkyl-CoA  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1O[C@@H](CCCC(=O)CCCC(CC=2C1=C(O)C=C(OC)C2)=O)C</smiles> <smiles>O=C1O[C@@H](CCCC(=O)CCCC(CC=2C1=C(O)C=C(OC)C2)=O)C</smiles> is Neocosmosin C. It is also related to or classified as macrolide  . It is also related to or classified as resorcinols .


The molecule <smiles>CC(C)c1ccc(C)c(O)c1</smiles> <smiles>CC(C)c1ccc(C)c(O)c1</smiles> is A phenol that is a natural monoterpene derivative of cymene. An inhibitor of  bacterial growth, it is used as a food additive. Potent activator of the human ion channels transient receptor potential V3 (TRPV3) and A1 (TRPA1). It has the role of TRPA1 channel agonist . It has the role of volatile oil component . It has the role of antimicrobial agent . It has the role of agrochemical . It has the role of flavouring agent .  It is also related to or classified as phenols  . It is also related to or classified as p-menthane monoterpenoid , botanical anti-fungal agent .


The molecule <smiles>C1[C@@]2([C@@]3([C@@](CC1)(CCC4=C(CC[C@](C4(C)C)(C3)[H])C)C)[H])CO2</smiles> <smiles>C1[C@@]2([C@@]3([C@@](CC1)(CCC4=C(CC[C@](C4(C)C)(C3)[H])C)C)[H])CO2</smiles> is tax-1112-ene 4beta,20-epoxide. It is also related to or classified as epoxide  . It is also related to or classified as tetracyclic diterpenoid .


The molecule <smiles>C[C@@H]1C[C@@H]2[C@H]3CC[C@]4([C@H]([C@@H]3CCC2=CC1=O)CC[C@]4(C)O)C</smiles> is a 3-oxo Delta(4)-steroid that is estr-4-ene substituted by an oxo group at position 3, methyl groups at positions 2 and 17 and a beta-hydroxy group at position 17. It is a 3-oxo-Delta(4) steroid and a 17beta-hydroxy steroid. It derives from a hydride of an estrane.


The molecule <smiles>NC(CCCNC(N)=N)C=C=C</smiles> <smiles>NC(CCCNC(N)=N)C=C=C</smiles> is A member of the class of guanidines that is agmatine in which one of the methylene hydrogens adjacent to the primary amino group has been replaced by an allenyl group. It has the role of Brassica napus metabolite . It has the role of EC 4.1.1.19 (arginine decarboxylase) inhibitor . Its functional parent is agmatine .  It is also related to or classified as allenes  . It is also related to or classified as guanidines , primary amino compound .


The molecule <smiles>O1C(N2C3=C(C=CC=C3)C(=C2)COC)C(O)C(O)C(C1CO)O</smiles> <smiles>O1C(N2C3=C(C=CC=C3)C(=C2)COC)C(O)C(O)C(C1CO)O</smiles> is 1-(1-b-Glucopyranosyl)-3-(methoxymethyl)-1H-indole. It is also related to or classified as N-glycosyl compound  . It is also related to or classified as indoles .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CNC</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. 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=C/C2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H](/C=C/[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)O</smiles> is an organic heterotricyclic compound that is a mycotoxin produced by Helminthosporium and other moulds which is cell permeable and a potent inhibitor of actin polymerisation and DNA synthesis. It has a role as a DNA synthesis inhibitor, a mycotoxin, an actin polymerisation inhibitor and an antineoplastic agent. It is a cytochalasin, an organic heterotricyclic compound, an alkaloid, a gamma-lactam, a tertiary alcohol, a secondary alcohol, a cyclic ketone, an acetate ester and a tertiary alpha-hydroxy ketone.


The molecule <smiles>O(C1=CC(O)=CC(O)=C1)C</smiles> <smiles>O(C1=CC(O)=CC(O)=C1)C</smiles> is A member of the class of resorcinols that is phloroglucinol in which one of the phenolic hydrogens has been replaced by a methyl group. It has the role of Brassica napus metabolite . Its functional parent is phloroglucinol . It is also related to or classified as monomethoxybenzene , resorcinols .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N)[C@H](C)CO)C)CNC</smiles> is (3R,9S,10S)-16-amino-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COc1cc(C=CCO)cc(OC)c1O</smiles> <smiles>COc1cc(C=CCO)cc(OC)c1O</smiles> is A primary alcohol, being cinnamyl alcohol hydroxylated at C-4 and methoxylated at C-3 and -5. It has the role of plant metabolite . Its functional parent is cinnamyl alcohol . It is also related to or classified as primary alcohol  . It is also related to or classified as phenols  . It is also related to or classified as dimethoxybenzene .


The molecule <smiles>ClC1=C(O)C(=CC(=C1)O)COCC2=C(O)C=CC(=C2)O</smiles> <smiles>ClC1=C(O)C(=CC(=C1)O)COCC2=C(O)C=CC(=C2)O</smiles> is Terrestrol B. It is also related to or classified as organohalogen compound  . It is also related to or classified as benzenediols .


The molecule <smiles>CCCCCCCCc1ccc(O)cc1</smiles> <smiles>CCCCCCCCc1ccc(O)cc1</smiles> is A member of the class of phenols that is phenol which is substituted at the para- position by an octyl group. It has the role of metabolite . It has the role of surfactant . It has the role of xenoestrogen . It is also related to or classified as phenols  .


The molecule <smiles>NCCC(=O)c1ccccc1N</smiles> <smiles>NCCC(=O)c1ccccc1N</smiles> is A member of the class of kynurenamines that is aniline substituted at position 2 by a 3-aminopropanoyl group. It has the role of metabolite . It is also related to or classified as kynurenamines  . It is also related to or classified as primary amino compound .


The molecule <smiles>CC1CCCCN1C2=NC=NC3=CC=CC=C32</smiles> is a member of the class of quinazolines that is quinazoline which is substituted by a 2-methylpiperidin-1-yl group at position 4. It is a member of quinazolines and a member of piperidines.


The molecule <smiles>C1(=CC(=CC=C1)C(=O)[H])OC</smiles> <smiles>C1(=CC(=CC=C1)C(=O)[H])OC</smiles> is A member of the class of benzaldehydes in which the hydrogen at position 3 of benzaldehyde has been replaced by a methoxy group. It has the role of Brassica napus metabolite . It is also related to or classified as benzaldehydes , monomethoxybenzene .


The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)C[C@H]4[C@H](N3C1=O)[C@@H](O)CC[C@@H]4O)[C@@H]5[C@@H](O)CC[C@@H]([C@H]5C2)O)C</smiles> <smiles>S([C@@]12N(C(=O)[C@]3(SC)C[C@H]4[C@H](N3C1=O)[C@@H](O)CC[C@@H]4O)[C@@H]5[C@@H](O)CC[C@@H]([C@H]5C2)O)C</smiles> is Epicoccin K. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[C@H]([C@@H]([C@H](C(=O)[O-])O)O)([C@H](C(=O)[O-])O)O</smiles> is an idarate(2-) that is the conjugate base of L-idarate(1-). It is a conjugate base of a L-idarate(1-). It is an enantiomer of a D-idarate(2-).


The molecule <smiles>[H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co--]57(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc5c(N)ncnc15)N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O</smiles> <smiles>[H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co--]57(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc5c(N)ncnc15)N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O</smiles> is A cobalt corrinoid consisting of cobinamide guanosyl diphosphate having a 5'-adenosyl group attached to the central cobalt atom. It has the role of Escherichia coli metabolite . It is a conjugate acid of adenosylcobinamide guanosyl diphosphate(1-) . It is also related to or classified as adenosines , cobalt corrinoid , guanosine 5'-phosphate .


The molecule <smiles>[H][C@]1(CCCN1C(=O)C#CC)C1=NC(=C2N1C=CN=C2N)C1=CC=C(C=C1)C(=O)NC1=CC=CC=N1</smiles> <smiles>[H][C@]1(CCCN1C(=O)C#CC)C1=NC(=C2N1C=CN=C2N)C1=CC=C(C=C1)C(=O)NC1=CC=CC=N1</smiles> is A member of the class of imidazopyrazines that is imidazo[1,5-a]pyrazine substituted by 4-(pyridin-2-ylcarbamoyl)phenyl, (2S)-1-(but-2-ynoyl)pyrrolidin-2-yl, and amino groups at positions 1, 3 and 8, respectively. It is an irreversible second-generation Bruton's tyrosine kinase (BTK) inhibitor that is approved by the FDA for the treatment of adult patients with mantle cell lymphoma (MCL) who have received at least one prior therapy. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor . 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 imidazopyrazine  .  It is also related to or classified as ynone  . It is also related to or classified as benzamides , pyridines , aromatic amine , pyrrolidinecarboxamide .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 36:2 in which the acyl groups specified at positions 1 and 2 are (9Z,12Z)-octadecadienoyl and octadecanoyl respectively. It derives from a linoleic acid and an octadecanoic acid.


The molecule <smiles>C(CC(=O)O)CCCCC/C=C\C=C\[C@H](/C=C\CCC)OO</smiles> <smiles>C(CC(=O)O)CCCCC/C=C\C=C\[C@H](/C=C\CCC)OO</smiles> is A hydroperoxyoctadecatrienoic acid that is (9Z,11E,14Z)-octadecatrienoic acid in which the hydroperoxy group is located at position 13S. It has the role of Brassica napus metabolite . Its functional parent is (9Z,11E,14Z)-octadeca-9,11,14-trienoic acid . It is a conjugate acid of (9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienoate . It is also related to or classified as hydroperoxyoctadecatrienoic acid .


The molecule <smiles>CCOC(=O)CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CC(OC(C3)C)C</smiles> <smiles>CCOC(=O)CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CC(OC(C3)C)C</smiles> is 2-[8-[(2,6-dimethyl-4-morpholinyl)methyl]-1,3-dimethyl-2,6-dioxo-7-purinyl]acetic acid ethyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>O=C(OCCCCCC/C=C\CCCCCC)C1=CC(O)=C(N)C=C1</smiles> <smiles>O=C(OCCCCCC/C=C\CCCCCC)C1=CC(O)=C(N)C=C1</smiles> is B-5354c. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>O=[N+]([O-])C1=C2C(NC=C2C[C@@H]3N(C(=O)[C@](O)(CC4=CC=C(O)C=C4)N(C3=O)C)C)=CC=C1</smiles> <smiles>O=[N+]([O-])C1=C2C(NC=C2C[C@@H]3N(C(=O)[C@](O)(CC4=CC=C(O)C=C4)N(C3=O)C)C)=CC=C1</smiles> is P-hydroxyphenylthaxtomin A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H]C(=O)CC[NH3+]</smiles> <smiles>[H]C(=O)CC[NH3+]</smiles> is an organic cation that is the conjugate acid of 3-aminopropanal, formed by protonation of the amino group; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It is a conjugate acid of 3-aminopropanal . It is also related to or classified as omega-ammonioaldehyde , organic cation , ammonium ion derivative .


The molecule <smiles>Cc1ccc(cc1)S(N)(=O)=O</smiles> <smiles>Cc1ccc(cc1)S(N)(=O)=O</smiles> is A sulfonamide that is benzenesulfonamide bearing a methyl group at position 4. It is also related to or classified as sulfonamide  .


The molecule <smiles>OC(Cc1cnc[nH]1)C([O-])=O</smiles> <smiles>OC(Cc1cnc[nH]1)C([O-])=O</smiles> is the hydroxy monocarboxylic acid anion that is the conjugate base of 3-(imidazol-5-yl)lactic acid. Its functional parent is lactate . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>CC1=C[C@H]2[C@](CC1)([C@]3(C([C@@](O2)(C[C@@]34CO4)O)O)C)C</smiles> is an organic heterotricyclic compound that is isolated from the fermentation broth of Curvularia sp. RK97-F166. It has a role as a fungal metabolite. It is a cyclic hemiketal, a bridged compound, an organic heterotricyclic compound and a spiro-epoxide.


The molecule <smiles>C(CCCCCCC/C=C\C/C=C\C/C=C\CC)(=O)OCC(COP(=O)(OCC(CO)O)O)OC(CCCCCCCCCCCCCCC)=O</smiles> <smiles>C(CCCCCCC/C=C\C/C=C\C/C=C\CC)(=O)OCC(COP(=O)(OCC(CO)O)O)OC(CCCCCCCCCCCCCCC)=O</smiles> is A phosphatidylglycerol (18:3/16:0) in which the 1- and 2-acyl groups are specified as alpha-linolenoyl and hexadecanoyl respectoively. It has the role of Brassica napus metabolite . Its functional parent is hexadecanoic acid . Its functional parent is alpha-linolenic acid . It is also related to or classified as phosphatidylglycerol (18:3/16:0)  .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CCC(C(C(C1)O)OC)O)C)C)CC(C)C</smiles> <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CCC(C(C(C1)O)OC)O)C)C)CC(C)C</smiles> is Aspochalasin K. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>COC1=CC=CC=C1N2C(=O)C3=C(CCS3)N=C2SCC(=O)NC4=CC5=C(C=C4)OCO5</smiles> <smiles>COC1=CC=CC=C1N2C(=O)C3=C(CCS3)N=C2SCC(=O)NC4=CC5=C(C=C4)OCO5</smiles> is N-(1,3-benzodioxol-5-yl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]thio]acetamide. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12</smiles> <smiles>COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12</smiles> is A member of the class of carbazoles that is an adrenergic antagonist with non-selective beta- and alpha-1 receptor blocking properties which helps in the management of congestive heart failure. It has the role of beta-adrenergic antagonist . It has the role of cardiovascular drug . It has the role of vasodilator agent . It has the role of antihypertensive agent . It has the role of alpha-adrenergic antagonist . It is also related to or classified as secondary alcohol  . It is also related to or classified as carbazoles , secondary amino compound .


The molecule <smiles>CC1=CNC(=O)NC1=O</smiles> is a pyrimidine nucleobase that is uracil in which the hydrogen at position 5 is replaced by a methyl group. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a pyrimidine nucleobase and a pyrimidone.


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)O[C@@H]([C@@H]1O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)O[C@@H]([C@@H]1O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose joined in sequence by (1->3) and (1->4) glycosidic bonds. Its functional parent is beta-D-Galp-(1->4)-D-GlcpNAc . It is also related to or classified as acetamides , glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>O=C(O)/C(=C/C=C/[C@H]1C(=C[C@@H](O)[C@@H]2[C@@H]1[C@@H]([C@@H](O)[C@@H](C2)C)C)C)/C</smiles> <smiles>O=C(O)/C(=C/C=C/[C@H]1C(=C[C@@H](O)[C@@H]2[C@@H]1[C@@H]([C@@H](O)[C@@H](C2)C)C)C)/C</smiles> is Trichodermic acid B. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>C[C@@H]1CCC=C(C)[C@]11CC[C@H](C1)C(C)=C</smiles> <smiles>C[C@@H]1CCC=C(C)[C@]11CC[C@H](C1)C(C)=C</smiles> is A spiro compound that is vetispirane that has been dehydrogenated to introduce a double bond position 6-7 and in which the isopropyl subsbstituent has been replaced by a prop-1-en-2-yl group (the 2R,5S,10R isomer). It has the role of plant metabolite .  It is also related to or classified as sesquiterpene  . It is also related to or classified as spiro compound .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino tetrasaccharide consisting of a linear trisaccharide comprising beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-L-galactosamine residues linked sequentially (1->3) and (1->6), to the N-acetyl-beta-D-glucosamine of which is also linked (1->4) an alpha-L-fucosyl residue. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>[O-]C(=O)CNCC([O-])=O</smiles> <smiles>[O-]C(=O)CNCC([O-])=O</smiles> is A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of iminodiacetic acid. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]\\4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\\7/[C@@]([C@@H](C(=N7)/C=C\\8/C([C@@H](C(=N8)/C(=C4\\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co]</smiles> is a cobalamin in which the central cobalt atom has an oxidation state of +1. It has a role as a human metabolite, an Escherichia coli metabolite and a cofactor. It is a conjugate acid of a cob(I)alamin(1-).


The molecule <smiles>C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O)O)N</smiles> is a beta-D-glucoside that is the 2-aminoethyl glycoside of a disaccharide consisting of beta-D-glucuronosyl and beta-D-glucosyl residues linked (1->4). It is a beta-D-glucoside and a disaccharide derivative.


The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CC=2C3=C(C=CC(=C3)C[C@H](OC(=O)C)C(O)(C)C)NC2C(C=C)(C)C)C</smiles> <smiles>O=C1N[C@H](C(=O)N[C@H]1CC=2C3=C(C=CC(=C3)C[C@H](OC(=O)C)C(O)(C)C)NC2C(C=C)(C)C)C</smiles> is Rubrumline G. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(C)[C@@]([H])(/C(=N/[C@](CC(=O)O)([H])C(COC1=C(C=CC=C1F)F)=O)/O)NC(C=2C=CC3=CC=CC=C3N2)=O</smiles> <smiles>CC(C)[C@@]([H])(/C(=N/[C@](CC(=O)O)([H])C(COC1=C(C=CC=C1F)F)=O)/O)NC(C=2C=CC3=CC=CC=C3N2)=O</smiles> is Q-VD-OPh hydrate. It has the role of apoptosis inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion obtained by global deprotonation of the hexaphosphate OH groups of P(1),P(6)-bis(5'-adenosyl)hexaphosphate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-fluorobenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)NCC(=O)[O-])I.[Na+]</smiles> is an organic sodium salt resulting from the formal reaction of equimolar amounts of 2-iodohippuric acid and sodium. It has been used as a contrast agent in urography. Isotopologues labelled with radioactive iodine were formerly used for determination of effective renal plasma flow. It has also been used labelled with radioactive iodine (iodine-125 or iodine-131) in tests of renal function and in renal imaging. It has a role as a radioopaque medium. It contains a 2-iodohippurate.


The molecule <smiles>C\C=C/C=C(\O)C(O)=O</smiles> <smiles>C\C=C/C=C(\O)C(O)=O</smiles> is A monocarboxylic acid that is (2Z,4E)-hexa-2,4-dienoic acid in which the hydrogen at position 2 is replaced by a hydroxy group. It is a conjugate acid of (2Z,4Z)-2-hydroxyhexa-2,4-dienoate . It is also related to or classified as enol  . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O</smiles> is an inositol phosphoceramide obtained by formal condensation of the carboxy group of 2-hydroxyhexacosanoic acid with the amino group of phytosphingosine-1-phospho-(1D-myo-inositol). It has a role as a fungal metabolite and a mammalian metabolite. It derives from a phytosphingosine and a myo-inositol. It is a conjugate acid of a N-(2-hydroxyhexacosanoyl)phytosphingosine-1-phospho-(1D-myo-inositol)(1-).


The molecule <smiles>[H][C@@]12CC[C@](C)(CC1=CC[C@@]1([H])[C@](C)(CCC[C@]21C)C(O)=O)C=C</smiles> <smiles>[H][C@@]12CC[C@](C)(CC1=CC[C@@]1([H])[C@](C)(CCC[C@]21C)C(O)=O)C=C</smiles> is A pimarane diterpenoid resulting from the oxidation of primary alcohol group of 9beta-pimara-7,15-dien-19-ol to the corresponding carboxylic acid. It is a conjugate acid of 9beta-pimara-7,15-dien-19-oate . It is also related to or classified as monocarboxylic acid , pimarane diterpenoid .


The molecule <smiles>CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1</smiles> <smiles>CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1</smiles> is A polyamide consisting of hexane-1,6-diamine having a 1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-L-prolyl-beta-phenyl-L-phenylalanyl moiety attached to both nitrogens. Its functional parent is methyl 1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-L-prolyl-beta-phenyl-L-phenylalaninate . It is also related to or classified as polyamide .


The molecule <smiles>C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O</smiles> is a beta-D-glucoside. It derives from a gibberellin A3. It is a conjugate acid of a gibberellin A3 O-beta-D-glucoside(1-).


The molecule <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an alpha-D-glucosyl-(1->4)-D-mannopyranose in which the anomeric hydroxy group has alpha configuration. It is also related to or classified as alpha-D-glucosyl-(1->4)-D-mannopyranose  .


The molecule <smiles>C[n+]1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12</smiles> <smiles>C[n+]1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12</smiles> is A guanosine 5'-phosphate that consists of guanosine 5'-diphosphate bearing a 7-methyl substituent. Its functional parent is GDP . It is a conjugate acid of 7-methylguanosine 5'-diphosphate . It is also related to or classified as guanosine 5'-phosphate .


The molecule <smiles>[H][C@@](C)(CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> <smiles>[H][C@@](C)(CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> is an acyl-CoA(4-) that is the tetraanion of 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3CC3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3CC3</smiles> is N-[(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a 3beta-sterol having the structure of cholesterol with a methylene group at C-24. It has a role as a mouse metabolite. It is a 3beta-sterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1oc1ccc(O)cc1c2=O</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1oc1ccc(O)cc1c2=O</smiles> is A C-glycosyl compound that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, and 7 and a 1,5-anhydro-D-glucitol moiety at position 1. It has the role of plant metabolite . It is also related to or classified as C-glycosyl compound , polyphenol , xanthones .


The molecule <smiles>CC1=CC=C2C=CC(O)C(O)C2=C1</smiles> <smiles>CC1=CC=C2C=CC(O)C(O)C2=C1</smiles> is A member of the class of naphthalenediols that is 1,2-dihydronaphthalene substituted by hydroxy, hydroxy and methyl groups at position 1, 2 and 7, respectively. It has the role of bacterial xenobiotic metabolite .  It is also related to or classified as diol  . It is also related to or classified as naphthalenediols , methylnaphthalenes , dihydronaphthalenes .


The molecule <smiles>C1CC(=O)N(C1=O)OC(=O)C2=CC(=C3C(=C2Cl)C4(C5=CC(=C(C=C5OC6=CC(=C(C=C64)Cl)O)O)Cl)OC3=O)Cl</smiles> is a fluorescein compound having chlorine substituents in the 2'-, 4-, 7- and 7'-positions and a succinimidyloxycarbonyl substituent at the 6-position. It has a role as a fluorochrome. It derives from a fluorescein.


The molecule <smiles>C[n+]1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12</smiles> <smiles>C[n+]1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12</smiles> is A guanosine 5'-phosphate that consists of guanosine 5'-diphosphate bearing a 7-methyl substituent and having a negatively charged diphosphate group. Its functional parent is GDP . It is a conjugate acid of 7-methylguanosine 5'-diphosphate(2-) . It is also related to or classified as ammonium betaine , guanosine 5'-phosphate .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[(3S,9R,10S)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H](C(=O)[O-])[NH2+]CCC[C@@H](C(=O)[O-])[NH3+]</smiles> is dizwitterionic form of N(5)-(L-1-carboxyethyl)-L-ornithine having anionic carboxy groups and cationic amino groups; major species at pH 7.3. It is a tautomer of a N(5)-(L-1-carboxyethyl)-L-ornithine.


The molecule <smiles>Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O3)c(=O)[nH]c2c(=O)[nH]1</smiles> <smiles>Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O3)c(=O)[nH]c2c(=O)[nH]1</smiles> is A purine 2'-deoxyribonucleoside 5'-diphosphate having 8-oxoguanine as the nucleobase. It is a conjugate acid of 8-oxo-dGDP(3-) . It is also related to or classified as purine 2'-deoxyribonucleoside 5'-diphosphate .


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC([O-])=O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC([O-])=O</smiles> is pentaanion of 3-oxoadipyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>C1[C@H](NCS1)C(=O)O</smiles> is an optically active version of thioproline having L-configuration. It has a role as a metabolite. It is a thiazolidinemonocarboxylic acid and a thioproline.


The molecule <smiles>Nc1nc(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)c[nH]c2[nH]1</smiles> <smiles>Nc1nc(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)c[nH]c2[nH]1</smiles> is A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of pemetrexed. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>CC(=O)N1CC2(C1)[C@@H]([C@@H](N2CCC(F)(F)F)CO)C3=CC=C(C=C3)C4=CC=CC(=C4)C#N</smiles> <smiles>CC(=O)N1CC2(C1)[C@@H]([C@@H](N2CCC(F)(F)F)CO)C3=CC=C(C=C3)C4=CC=CC(=C4)C#N</smiles> is 3-[4-[(2R,3R)-6-acetyl-2-(hydroxymethyl)-1-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-3-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


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\\CC/C(=C\\CC/C(=C\\COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)O)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a galactosiduronic acid resulting from the formal condensation of the anomeric hydroxy group of beta-D-galactopyranuronic acid with the phosphate group of ditrans,polycis-dodecaprenyl phosphate. It derives from a ditrans,polycis-dodecaprenyl phosphate. It is a conjugate acid of a ditrans,polycis-dodecaprenyl phosphate-GalA(2-).


The molecule <smiles>O.O.O.O.O.O.O.[Na+].[Na+].Nc1nc(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)c[nH]c2[nH]1</smiles> <smiles>O.O.O.O.O.O.O.[Na+].[Na+].Nc1nc(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)c[nH]c2[nH]1</smiles> is an organic sodium salt that is the heptahydrate form of pemetrexed disodium. Inhibits thymidylate synthase (TS), 421 dihydrofolate reductase (DHFR), and glycinamide ribonucleotide formyltransferase (GARFT). It has the role of antimetabolite . It has the role of antineoplastic agent . It has the role of EC 1.5.1.3 (dihydrofolate reductase) inhibitor . It has the role of EC 2.1.1.45 (thymidylate synthase) inhibitor . It has the role of EC 2.1.2.2 (phosphoribosylglycinamide formyltransferase) inhibitor . It is also related to or classified as hydrate , organic sodium salt .


The molecule <smiles>C1CCC(CC1)NC(=O)N2CC3(C2)[C@@H]([C@H](N3S(=O)(=O)CC4=CC=CC=C4)CO)C5=CC=CC=C5</smiles> <smiles>C1CCC(CC1)NC(=O)N2CC3(C2)[C@@H]([C@H](N3S(=O)(=O)CC4=CC=CC=C4)CO)C5=CC=CC=C5</smiles> is (2S,3R)-N-cyclohexyl-2-(hydroxymethyl)-3-phenyl-1-(phenylmethyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O)O)O</smiles> is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid. It is a conjugate acid of a 3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA(4-).


The molecule <smiles>[Na+].[Na+].Nc1nc(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)c[nH]c2[nH]1</smiles> <smiles>[Na+].[Na+].Nc1nc(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)c[nH]c2[nH]1</smiles> is an organic sodium salt that is the disodium salt of N-{4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-L-glutamic acid. Inhibits thymidylate synthase (TS), 421 dihydrofolate reductase (DHFR), and glycinamide ribonucleotide formyltransferase (GARFT). It has the role of antimetabolite . It has the role of antineoplastic agent . It has the role of EC 1.5.1.3 (dihydrofolate reductase) inhibitor . It has the role of EC 2.1.1.45 (thymidylate synthase) inhibitor . It has the role of EC 2.1.2.2 (phosphoribosylglycinamide formyltransferase) inhibitor . It is also related to or classified as organic sodium salt .


The molecule <smiles>CCC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)NC3CCCC3)C4=CC=CC=C4)CO</smiles> <smiles>CCC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)NC3CCCC3)C4=CC=CC=C4)CO</smiles> is (2R,3R)-N-cyclopentyl-2-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCC1C(O1)C/C=C\\C/C=C\\C/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 14,15-epoxy-(5Z,8Z,11Z)-icosatrienoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a 14,15-epoxy-(5Z,8Z,11Z)-icosatrienoyl-CoA.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@@]3(C2)OC(C)=O)c2ccc(=O)oc2)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@@]3(C2)OC(C)=O)c2ccc(=O)oc2)[C@H](O)[C@H](O)[C@H]1O</smiles> is Lanceotoxin B. Its functional parent is bufanolide . It is also related to or classified as steroid lactone .


The molecule <smiles>COC1=CC(=CC(=C1)O)O</smiles> is a member of the class of resorcinols that is phloroglucinol in which one of the phenolic hydrogens has been replaced by a methyl group. It has a role as a Brassica napus metabolite. It is a member of resorcinols and a monomethoxybenzene. It derives from a phloroglucinol.


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCC([O-])=O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCC([O-])=O</smiles> is pentaanion of 3-oxopimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>Oc1ccc(cc1C([O-])=O)N=Nc1ccc(O)c(c1)C([O-])=O</smiles> <smiles>Oc1ccc(cc1C([O-])=O)N=Nc1ccc(O)c(c1)C([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3,3'-azobis(6-hydroxybenzoic acid) (olsalazine). It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>OC(=O)C\C(=C/C=C(\O)C(O)=O)C(O)=O</smiles> <smiles>OC(=O)C\C(=C/C=C(\O)C(O)=O)C(O)=O</smiles> is A 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid in which the double bond geometry is specified as (2E,4Z). It is a conjugate acid of (2E,4Z)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-) . It is also related to or classified as 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid  .


The molecule <smiles>COC1=C(C(=C2C=CC(=O)OC2=C1)OC)OC</smiles> is a member of the class of coumarins that is coumarin substituted by methoxy groups at positions 5, 6 and 7. It has a role as an antibacterial agent and a metabolite. It is an aromatic ether and a member of coumarins. It derives from a coumarin.


The molecule <smiles>OC(=O)\C=C\C(O)=O.CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc12)OCOC(=O)OC(C)C</smiles> <smiles>OC(=O)\C=C\C(O)=O.CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc12)OCOC(=O)OC(C)C</smiles> is A fumarate salt prepared from equimolar amounts of tenofovir disoproxil and fumaric acid. It is used in combination therapy for the treatment of HIV infection. It has the role of antiviral drug . It has the role of prodrug . It has the role of HIV-1 reverse transcriptase inhibitor . It is also related to or classified as fumarate salt .


The molecule <smiles>CCC/C(=C/C(=O)N[C@@H](CCC(=O)N)C(=O)[O-])/C</smiles> is an N(2)-acyl-L-glutaminate resulting from the deprotonation of the carboxy group of N(2)-[(2E)-3-methylhex-2-enoyl]-L-glutamine. The major species at pH 7.3. It is a conjugate base of a N(2)-[(2E)-3-methylhex-2-enoyl]-L-glutamine.


The molecule <smiles>CS(=O)CCCCCCCCC#N</smiles> is a member of the class of aliphatic nitriles that is nonanenitrile in which one of the methyl hydrogens at position 9 has been replaced by a methylsulfinyl group. It has a role as a plant metabolite. It is an aliphatic nitrile and a sulfoxide.


The molecule <smiles>CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc12)OCOC(=O)OC(C)C</smiles> <smiles>CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc12)OCOC(=O)OC(C)C</smiles> is an organic phosphonate that is the disoproxil ester of tenofovir. A prodrug for tenofovir, an HIV-1 reverse transcriptase inhibitor, tenofovir disoproxil is used as the fumaric acid salt in combination therapy for the treatment of HIV infection. It has the role of antiviral drug . It has the role of prodrug . It has the role of HIV-1 reverse transcriptase inhibitor . Its functional parent is tenofovir (anhydrous) . It is also related to or classified as organic phosphonate .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)N</smiles> is a secondary carboxamide resulting from the formal condensation of the amino group of (1R,2R)-2-amino-1-(4-aminophenyl)propane-1,3-diol with the carboxy group of dichloroacetic acid. It is an intermediate used in the biosynthesis pathway of the antibiotic, chloramphenicol. It has a role as a prodrug. It is a secondary carboxamide, a diol, a substituted aniline and an organochlorine compound.


The molecule <smiles>CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C\\4/C(=C(C(=O)N4)C=C)C</smiles> is a member of the class of biladienes that is a linear tetrapyrrole with the dipyrrole units being of both exovinyl and endovinyl type. A product of heme degradation, it is produced in the reticuloendothelial system by the reduction of biliverdin and transported to the liver as a complex with serum albumin. It has a role as an antioxidant, a human metabolite and a mouse metabolite. It is a member of biladienes and a dicarboxylic acid. It contains a 24G7 epitope. It is a conjugate acid of a bilirubin(2-).


The molecule <smiles>O.C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(O)=O</smiles> <smiles>O.C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(O)=O</smiles> is A hydrate that is the monohydrate form of anhydrous tenovir. It has the role of antiviral drug . It has the role of HIV-1 reverse transcriptase inhibitor . It is also related to or classified as hydrate .


The molecule <smiles>CCCCCCCCCC(=O)N[C@H](C(=O)[O-])O</smiles> is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-decanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is a conjugate base of a N-decanoyl-(2S)-hydroxyglycine.


The molecule <smiles>Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O3)c(=O)[nH]c2c(=O)[nH]1</smiles> <smiles>Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O3)c(=O)[nH]c2c(=O)[nH]1</smiles> is an organophosphate oxoanion arising from deprotonation of the three diphosphate OH groups of 8-oxo-dGDP; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]5CO)O[C@@H]4CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]5CO)O[C@@H]4CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino oligosaccharide that is a dodecasaccharide derivative in  which two alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide units are linked (1->3) and (1->6) to the mannose residue of a beta-D-xylosyl-(1->2)-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl(1->4)-N-acetyl-beta-D-glucosamine tetrasaccharide. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>CC(C)(CO)[C@H](C(=O)NCCC(=O)N[C@@H](CS)C(=O)O)O</smiles> is a L-cysteine derivative. It has a role as a mouse metabolite. It is a conjugate acid of a N-[(R)-pantothenoyl]-L-cysteinate.


The molecule <smiles>C[C@@H]1C(=O)[C@@H](C[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-4-dehydro-2,6-dideoxy-alpha-D-glucose; major species at pH 7.3. It has a role as a bacterial metabolite. It derives from a dTDP-alpha-D-glucose(2-). It is a conjugate base of a dTDP-4-dehydro-2,6-dideoxy-alpha-D-glucose.


The molecule <smiles>C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12</smiles> <smiles>C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12</smiles> is A doubly-charged organophosphate oxoanion arising from deprotonation of the three diphosphate OH groups of 7-methylguanosine 5'-diphosphate(1+); major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CN1CC[C@@H]2CC[C@@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> <smiles>CN1CC[C@@H]2CC[C@@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> is LSM-37699. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1C2=CC(=C(C=C2C3=C4C=CC(=O)C=C4OC[C@@]31O)O)O</smiles> is a organic heterotetracyclic compound that is a red pigment obtained from the wood of Caesalpinia echinata (Brazil-wood) or Caesalpinia sappan (sappan-wood). It has a role as a histological dye, a biological pigment, an immunosuppressive agent, a plant metabolite, an anti-inflammatory agent, an antibacterial agent, an antineoplastic agent, an antioxidant, an EC 1.14.18.1 (tyrosinase) inhibitor, an EC 3.4.24.24 (gelatinase A) inhibitor and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is an organic heterotetracyclic compound, a tertiary alcohol, a member of phenols, an enol and a member of quinomethanes.


The molecule <smiles>[H][C@@]12CC[C@H](O)C(C)(C)C1=CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)C[C@](C)(CCC=C(C)C)CC[C@]12C</smiles> <smiles>[H][C@@]12CC[C@H](O)C(C)(C)C1=CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)C[C@](C)(CCC=C(C)C)CC[C@]12C</smiles> is A tetracyclic triterpenoid that is chrysene which has been fully hydrogenated except for a double bond between the 12 and 12a positions and which is substituted by methyl groups at positions 1, 1, 4b, 6a, 8 and 10a positions, and by a 4-methylpent-3-en-1-yl group at position 8 (the 2S,4aS,4bR,6aS,8R,10aR,10bS-diastereoisomer). It has been isolated from the root bark of the Panamanian tree Maytenus blepharodes. It has the role of metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as tetracyclic triterpenoid .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)C(F)(F)F</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)C(F)(F)F</smiles> is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. 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/CC1=C(C=CC(=C1)O)O)/C)C</smiles> is a polyprenylhydroquinone consisting of hydroquinone in which the hydrogen at position 2 is substituted by a (2E)-3,7-dimethylocta-2,6-dien-1-yl group. It is a polyprenylhydroquinone and a terpenoid.


The molecule <smiles>C[C@@H](CCC=C(C)C)[C@@]12CC=C(C)[C@@H]1C2</smiles> <smiles>C[C@@H](CCC=C(C)C)[C@@]12CC=C(C)[C@@H]1C2</smiles> is A sesquiterpene that consists of (1S,5R)-2-methylbicyclo[3.1.0]hex-2-ene having a (2S)-6-methylhept-5-en-2-yl group attached at position 5. It has the role of metabolite . It is also related to or classified as sesquiterpene  .


The molecule <smiles>CCCCCCCCCCCCCC(=O)CC(O)=O</smiles> <smiles>CCCCCCCCCCCCCC(=O)CC(O)=O</smiles> is an oxo-fatty acid comprising palmitic acid having an oxo group at the 3-position; an intermediate in fatty acid biosynthesis. Its functional parent is hexadecanoic acid .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as 3-oxo fatty acid .


The molecule <smiles>CN1C(=O)[C@@]2(C3=C(C4=C(C5=CC=CC=C5N4[C@@]2(C1=O)O)OC)NC6=C3C=C(C=C6)Cl)O</smiles> is an organic heterohexacyclic compound that is cladoniamide B in which the chlorine attached to the methoxy-bearing indole moiety is replaced by a hydrogen. It has been isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heterohexacyclic compound, an organochlorine compound, a dicarboximide, a tertiary alcohol and a diol.


The molecule <smiles>C1C2(CN1C(=O)C3=CC=CC=C3)[C@@H]([C@@H](N2CC4=C(C=CC(=C4)F)F)CO)C5=CC=CC=C5</smiles> <smiles>C1C2(CN1C(=O)C3=CC=CC=C3)[C@@H]([C@@H](N2CC4=C(C=CC(=C4)F)F)CO)C5=CC=CC=C5</smiles> is [(2R,3R)-1-[(2,5-difluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-phenylmethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H](CCC=C(C)C)[C@@]12CC=C(C)[C@@H]1C2</smiles> <smiles>C[C@H](CCC=C(C)C)[C@@]12CC=C(C)[C@@H]1C2</smiles> is A sesquiterpene that consists of (1S,5R)-2-methylbicyclo[3.1.0]hex-2-ene having a (2R)-6-methylhept-5-en-2-yl group attached at position 5. It has the role of metabolite . It is also related to or classified as sesquiterpene  .


The molecule <smiles>OC(=O)CCCC(=O)CC(O)=O</smiles> <smiles>OC(=O)CCCC(=O)CC(O)=O</smiles> is an oxo dicarboxylic acid consisting of pimelic acid having a single oxo group at the 3-position. Its functional parent is pimelic acid . It is also related to or classified as oxo dicarboxylic acid .


The molecule <smiles>C(CCCCO)CCC/C=C/C(=O)O</smiles> is an omega-hydroxy fatty acid that is trans-undec-2-enoic acid in which one of the hydrogens attached to the terminal methyl group is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, a medium-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from a trans-undec-2-enoic acid.


The molecule <smiles>C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@]4(O)[C@@H]3CC[C@@]2(C1)OC(C)=O)c1ccc(=O)oc1</smiles> <smiles>C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@]4(O)[C@@H]3CC[C@@]2(C1)OC(C)=O)c1ccc(=O)oc1</smiles> is Lanceotoxin A. Its functional parent is bufanolide . It is also related to or classified as steroid lactone .