The molecule <smiles>CCCCC\C=C/C=C/[C@@H](C\C=C/C\C=C/CCCC(O)=O)OO</smiles> <smiles>CCCCC\C=C/C=C/[C@@H](C\C=C/C\C=C/CCCC(O)=O)OO</smiles> is 11(R)-HPETE. It has the role of mouse metabolite . Its functional parent is icosa-5,8,12,14-tetraenoic acid . It is a conjugate acid of 11(R)-HPETE(1-) . It is also related to or classified as HPETE .


The molecule <smiles>C[C@H](CCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#15. It is also related to or classified as organic molecular entity .


The molecule <smiles>CNC1CCC(CC1)N(CC2=CC(=CC=C2)C3=CC=NC=C3)C(=O)C4=C(C5=CC=CC=C5S4)Cl</smiles> is a member of the class of 1-benzothiophenes that is 3-chloro-1-benzothiophene-2-carboxamide in which the amide nitrogen is substituted by trans-4-(methylamino)cyclohexyl and 3-(pyridin-4-yl)benzyl groups. A smoothened (Smo) receptor agonist that antagonizes cyclopamine action at the Smo receptor. Activates the Hedgehog signaling pathway in a Patched independent manner. It has a role as a SMO receptor agonist. It is a member of 1-benzothiophenes, an organochlorine compound, a biaryl, a phenylpyridine, a tertiary carboxamide and a secondary amino compound.


The molecule <smiles>[NH3+]CC=O</smiles> <smiles>[NH3+]CC=O</smiles> is an organic cation that is the conjugate acid of aminoacetaldehyde, arising from 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 2-aminoacetaldehyde . It is also related to or classified as omega-ammonioaldehyde , organic cation , ammonium ion derivative .


The molecule <smiles>CC(=C)CNC(=S)NNC1=C2C=C(C=CC2=NC1=O)[N+](=O)[O-]</smiles> <smiles>CC(=C)CNC(=S)NNC1=C2C=C(C=CC2=NC1=O)[N+](=O)[O-]</smiles> is 1-(2-methylprop-2-enyl)-3-[(5-nitro-2-oxo-3-indolyl)amino]thiourea. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1C(CC2C(C1)C3C2C4C3CC4)CCCCCCOC[C@]([H])(COP(OCC[N+](C)(C)C)(=O)[O-])OCCCCCCCCC5CCC6C(C5)C7C6C8C7CC8</smiles> <smiles>C1C(CC2C(C1)C3C2C4C3CC4)CCCCCCOC[C@]([H])(COP(OCC[N+](C)(C)C)(=O)[O-])OCCCCCCCCC5CCC6C(C5)C7C6C8C7CC8</smiles> is A 1,2-dialkyl-sn-glycero-3-phosphocholine in which the 1- and 2- alkyl groups are specified as [3]-ladderanehexanyl and [3]-ladderaneoctanyl respectively. It has the role of human xenobiotic metabolite . It is also related to or classified as 1,2-dialkyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>C[C@H](CCCCCC(=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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCC(=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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of ascr#14-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC1=C[C@H]2[C@@H](CC1)C(=CC[C@H]2C(C)C)C</smiles> is a member of the cadinene family of sesquiterpenes having a 4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,8a-hexahydronaphthalene skeleton with 1S,4aR,8aS-stereochemistry. It is isolated from the essential oils of several plant species. It has a role as a plant metabolite. It is a cadinene and a polycyclic olefin.


The molecule <smiles>S(OP(OC[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)[C@H](O)[C@@H]1O)(O)=O)([O-])(=O)=O.[Na+]</smiles> <smiles>S(OP(OC[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)[C@H](O)[C@@H]1O)(O)=O)([O-])(=O)=O.[Na+]</smiles> is Adenosine 5'-phosphosulfate sodium salt. It is also related to or classified as purine ribonucleoside monophosphate .


The molecule <smiles>CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O</smiles> <smiles>CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O</smiles> is A N-acyl homoserine lactone that is the monocarboxylic acid amide arising from formal condensation of homoserine lactone with 3-oxododecanoic acid. It is also related to or classified as N-acyl homoserine lactone  .


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


The molecule <smiles>C(CCCCCCCC(=O)OC(CCCCCCCC(=O)O)CCCCCCCCC)CCCCCCCCC</smiles> <smiles>C(CCCCCCCC(=O)OC(CCCCCCCC(=O)O)CCCCCCCCC)CCCCCCCCC</smiles> is A fatty acid ester obtained by formal condensation of the carboxy group of octadecanoic acid with the hydroxy group of 9-hydroxyoctadecanoic acid. Its functional parent is 9-hydroxyoctadecanoic acid . Its functional parent is octadecanoic acid . It is a conjugate acid of 9-(octadecanoyloxy)octadecanoate .  It is also related to or classified as fatty acid ester  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>C[C@H](CCCCCC(=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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCCCC(=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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of ascr#14. It is also related to or classified as organic molecular entity .


The molecule <smiles>C/C=C\\1/CN2[C@H]3C[C@@H]1[C@@H]4[C@@H]2C[C@]5([C@H]3N(C6=CC=CC=C65)C)[C@@H]4OC(=O)C7=CC(=C(C(=C7)OC)OC)OC</smiles> is a monoterpenoid indole alkaloid with formula C30H34N2O5. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, a tertiary amino compound, an organic heterohexacyclic compound and a benzoate ester. It derives from a 3,4,5-trimethoxybenzoic acid.


The molecule <smiles>C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O</smiles> <smiles>C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O</smiles> is 11alpha-Hydroxyandrosta-1,4-diene-3,17-dione. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H]1O</smiles> is an organophosphate oxoanion arising from deprotonation of the six diphosphate OH groups of guanosine 3',5'-bis(diphosphate); major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CC=C3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CC=C3</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CCCCCCCC(=O)OC(CCCCCCCC(=O)[O-])CCCCCCCCC)CCCCCCCCC</smiles> <smiles>C(CCCCCCCC(=O)OC(CCCCCCCC(=O)[O-])CCCCCCCCC)CCCCCCCCC</smiles> is A monocarboxylic acid anion that is the conjugate base of 9-(octadecanoyloxy)octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[C@H](CCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (7R)-7-hydroxyoctanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (7R)-7-hydroxyoctanoic acid . It is a conjugate acid of ascr#14(1-) . It is also related to or classified as monocarboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>C1(C(C(C2C(C1O)O2)O)O)O</smiles> is an epoxide resulting from the epoxidation of the double bond of a conduritol. It is a cyclitol, an epoxide and a tetrol. It derives from a conduritol.


The molecule <smiles>C1(=CNC2=C1C=CC=C2)C[C@@H](C(=O)[O-])[NH+](C)C</smiles> <smiles>C1(=CNC2=C1C=CC=C2)C[C@@H](C(=O)[O-])[NH+](C)C</smiles> is major microspecies at pH 7.3. Its functional parent is N(alpha)-methyl-L-tryptophan zwitterion . It is also related to or classified as N-methyl-amino acid , amino-acid zwitterion .


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


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C=3OC(=CC(=O)C3C(O)=C2)C4=CC=CC=C4)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C=3OC(=CC(=O)C3C(O)=C2)C4=CC=CC=C4)CO</smiles> is Wogonin 7-O-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A quadruply-charged organic cation arising from protonation of the four amino groups of kanamycin A; major species at pH 7.3. It has the role of bacterial metabolite . It is a conjugate acid of kanamycin A . It is also related to or classified as organic cation .


The molecule <smiles>CN1C=C(C(=N1)C(=O)NC2C3CC4CC2CC(C3)C4)Br</smiles> <smiles>CN1C=C(C(=N1)C(=O)NC2C3CC4CC2CC(C3)C4)Br</smiles> is N-(2-adamantyl)-4-bromo-1-methyl-3-pyrazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O</smiles> <smiles>C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O</smiles> is A dTDP-sugar having 4-dehydro-6-deoxy-L-mannose as the sugar portion. Its functional parent is dTDP-L-mannose . It is a conjugate acid of dTDP-4-dehydro-6-deoxy-L-mannose(2-) . It is also related to or classified as dTDP-sugar  .


The molecule <smiles>CCCCCC\C=C\CCCCCCCCCC(O)=O</smiles> <smiles>CCCCCC\C=C\CCCCCCCCCC(O)=O</smiles> is the trans- isomer of vaccenic acid. It is a conjugate acid of trans-vaccenate(1-) . It is also related to or classified as vaccenic acid  .


The molecule <smiles>CCCCC\C=C/C[C@H](O)\C=C\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C[C@H](O)\C=C\C=C/C\C=C/CCCC(O)=O</smiles> is A HETE having a (12S)-hydroxy group and (5Z)-, (8Z)-, (10E)- and (14Z)-double bonds. It has the role of pro-angiogenic agent . It has the role of human metabolite . It is a conjugate acid of 12(S)-HETE(1-) . It is also related to or classified as (5Z,8Z,10E,14Z)-12-hydroxyicosatetraenoic acid  . It is also related to or classified as HETE .


The molecule <smiles>C[C@H](CCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is A monocarboxylic acid anion that is conjugate base of ascr#14 resulting from the deprotonation of the carboxy group; Major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O)O</smiles> is a mannosylinositol phosphorylceramide compound having a hexacosanoyl group amide-linked to a C18 phytosphingosine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(t18:0/2-OH-26:0). It is a conjugate acid of a Man-1-2-Ins-1-P-Cer(t18:0/2-OH-26:0)(1-).


The molecule <smiles>O(C=1C(C2=C(O)C3=C(C(=O)C2=O)C(O)=CC=C3)=C(C=C(C1)C)C(O)=O)C</smiles> <smiles>O(C=1C(C2=C(O)C3=C(C(=O)C2=O)C(O)=CC=C3)=C(C=C(C1)C)C(O)=O)C</smiles> is 2-(1,5-Dihydroxy-3,4-dioxonaphthalen-2-yl)-3-methoxy-5-methylbenzoic acid. It is also related to or classified as benzenes , naphthalenes , ring assembly .


The molecule <smiles>N1(CCC(CC1)OC(N[C@H](C(N[C@H](C=O)C[C@H]2C(NCC2)=O)=O)CC(C)C)=O)C(=O)OC(C)(C)C</smiles> <smiles>N1(CCC(CC1)OC(N[C@H](C(N[C@H](C=O)C[C@H]2C(NCC2)=O)=O)CC(C)C)=O)C(=O)OC(C)(C)C</smiles> is Tert-butyl 4-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]piperidine-1-carboxylate. It has the role of anticoronaviral agent . It is also related to or classified as leucine derivative .


The molecule <smiles>O1C(C=CC2=C1C3=C(NC2=O)C=CC(OC)=C3)(C)C</smiles> <smiles>O1C(C=CC2=C1C3=C(NC2=O)C=CC(OC)=C3)(C)C</smiles> is 9-Methoxy-2,2-dimethyl-6H-pyrano[3,2-c]quinolin-5-one. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle .


The molecule <smiles>C[C@H](CCC/C=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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCC/C=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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of ascr#13-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O)NC(=O)C)NC(=O)C</smiles> is a polyprenyl glycosyl phosphate consisting of the trisaccharide alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac linked via a diphospho group to tritrans,heptacis-undecaprenol. It is a conjugate acid of an alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate(2-).


The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccccc1)c1ccccc1)C(O)=O</smiles> <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccccc1)c1ccccc1)C(O)=O</smiles> is carfecillin. Its functional parent is carbenicillin . It is a conjugate acid of carfecillin(1-) . It is also related to or classified as penicillin  .


The molecule <smiles>O[N+]([O-])=O</smiles> <smiles>O[N+]([O-])=O</smiles> is A nitrogen oxoacid of formula HNO3 in which the nitrogen atom is bonded to a hydroxy group and by equivalent bonds to the remaining two oxygen atoms. It has the role of reagent . It has the role of protic solvent . It is a conjugate acid of nitrate . It is also related to or classified as nitrogen oxoacid .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](COP(O)(O)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](COP(O)(O)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is A disaccharide phosphate that is N-acetyl-6-O-phospho-beta-D-glucosamine having a beta-D-galactosyl residue attached at O-4. It is also related to or classified as amino disaccharide , glucosamine oligosaccharide , disaccharide phosphate .


The molecule <smiles>C[C@H](CCC/C=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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCC/C=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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of ascr#13. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(=CCC1=C(C2=C(C=C1O)OC(=C(C2=O)CC=C(C)C)C3=C(C=C(C=C3)O)O)O)C</smiles> is a tetrahydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7, 2' and 4' and prenyl groups at positions 3 and 6. Isolated from Morus nigra, it exhibits antibacterial and cytotoxic activities. It has a role as an antibacterial agent, an antineoplastic agent and a plant metabolite.


The molecule <smiles>N12[C@@]3([C@](C[C@H]1C(N([C@H](C2=O)C)[C@@H](C(=O)[O-])CCC4=CC=CC=C4)=O)(CCC3)[H])[H]</smiles> <smiles>N12[C@@]3([C@](C[C@H]1C(N([C@H](C2=O)C)[C@@H](C(=O)[O-])CCC4=CC=CC=C4)=O)(CCC3)[H])[H]</smiles> is minor metabolite of ramipril; species at pH 7.3. It is also related to or classified as organic molecular entity .


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


The molecule <smiles>[H]C(=O)C1=C/C[C@@]2([H])[C@]([H])(CC[C@]2(C)C[C@@]2([H])[C@]\1([H])C(=O)C[C@@]2(C)O)[C@@H](C)CCC=C(C)C</smiles> <smiles>[H]C(=O)C1=C/C[C@@]2([H])[C@]([H])(CC[C@]2(C)C[C@@]2([H])[C@]\1([H])C(=O)C[C@@]2(C)O)[C@@H](C)CCC=C(C)C</smiles> is A sesterterpenoid that is ophiobolane with a hydroxy group at position 3, oxo group at positions 5, formyl group at position 7, and double bonds at positions 7-8 and 19-20. It has the role of nematicide . It has the role of antineoplastic agent . It has the role of chemokine receptor 5 antagonist . It has the role of apoptosis inducer . It has the role of fungal metabolite . It has the role of Aspergillus metabolite .  It is also related to or classified as tertiary alcohol  .   It is also related to or classified as enal  . It is also related to or classified as sesterterpenoid , carbotricyclic compound , cyclic ketone , olefinic compound .


The molecule <smiles>CCC(=O)N1C(CSC1C2=CC=C(C=C2)OC)C(=O)N3CCCC3</smiles> <smiles>CCC(=O)N1C(CSC1C2=CC=C(C=C2)OC)C(=O)N3CCCC3</smiles> is 1-[2-(4-methoxyphenyl)-4-[oxo(1-pyrrolidinyl)methyl]-3-thiazolidinyl]-1-propanone. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCC1=NC2=C(C(=C(S2)C)C)C(=N1)SCC(=O)N3C(CC4=CC=CC=C43)C</smiles> <smiles>CCCC1=NC2=C(C(=C(S2)C)C)C(=N1)SCC(=O)N3C(CC4=CC=CC=C43)C</smiles> is 2-[(5,6-dimethyl-2-propyl-4-thieno[2,3-d]pyrimidinyl)thio]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone. It is also related to or classified as thienopyrimidine  . It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>O(C(CCCCCCCCC/C=C/CCCCCC)=O)[C@H](C[N+](C)(C)C)CC([O-])=O</smiles> <smiles>O(C(CCCCCCCCC/C=C/CCCCCC)=O)[C@H](C[N+](C)(C)C)CC([O-])=O</smiles> is an O-acyl-D-carnitine in which the acyl group is specified as (11E)-octadecenoyl. It has the role of human xenobiotic metabolite . Its functional parent is trans-vaccenic acid . It is also related to or classified as O-acyl-D-carnitine  . It is also related to or classified as O-octadecenoylcarnitine  .


The molecule <smiles>O=C1N[C@H](C(=O)N2C1=CC=3C4=C(C=CC=C4)NC3C(C=C2)(C)C)CC5(O)C(=O)N(C(C=C)(C)C)C6=C5C=CC=C6</smiles> <smiles>O=C1N[C@H](C(=O)N2C1=CC=3C4=C(C=CC=C4)NC3C(C=C2)(C)C)CC5(O)C(=O)N(C(C=C)(C)C)C6=C5C=CC=C6</smiles> is Okaramine R. 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](CCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,6R)-6-hydroxyhept-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of  the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (2E,7R)-7-hydroxyoct-2-enoic acid . It is a conjugate acid of ascr#13(1-) . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>COC1=CC=C(C=C1)C2=CC(=C3C4=CC(=C(C=C4OC3=C2OC)O)O)OC</smiles> is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by methoxy groups at positions 6 and 9, hydroxy groups at positions 2 and 3 and a 4-methoxyphenyl group at position 7. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite. It is an aromatic ether, a member of catechols and a member of dibenzofurans.


The molecule <smiles>CCOC(=O)CN1C(=O)C(=CC2=C(C(=CC=C2)[N+](=O)[O-])O)SC1=O</smiles> <smiles>CCOC(=O)CN1C(=O)C(=CC2=C(C(=CC=C2)[N+](=O)[O-])O)SC1=O</smiles> is 2-[5-[(2-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-3-thiazolidinyl]acetic acid ethyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>[Ba++]</smiles> <smiles>[Ba++]</smiles> is barium(2+). It has the role of cofactor . It is also related to or classified as monoatomic dication  . It is also related to or classified as barium cation , divalent metal cation .


The molecule <smiles>C=12C=CC=CC1NC=C2C[C@]3(C(=O)/C(=C(\C)/[O-])/C(N3)=O)[H]</smiles> <smiles>C=12C=CC=CC1NC=C2C[C@]3(C(=O)/C(=C(\C)/[O-])/C(N3)=O)[H]</smiles> is cyclo-acetoacetyl-L-tryptophan(1-). Its functional parent is L-tryptophan . It is also related to or classified as cyclic ketone .


The molecule <smiles>[C@@H](COCCCCCCCCCC/C=C\CCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])O</smiles> <smiles>[C@@H](COCCCCCCCCCC/C=C\CCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])O</smiles> is A 1-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as (11Z)-octadecenyl. It has the role of human xenobiotic metabolite . It is also related to or classified as 1-alkyl-sn-glycero-3-phosphocholine  . It is also related to or classified as lysophosphatidylcholine O-18:1  .


The molecule <smiles>C[C@H](CCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#13. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1CC[NH2+][C@@H](C1)C(=O)[O-]</smiles> is the zwitterion of L-pipecolic acid formed by proton transfer from the carboxy group to nitrogen; major species at pH 7.3. It is a tautomer of a L-pipecolic acid.


The molecule <smiles>C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(O)=O</smiles> <smiles>C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(O)=O</smiles> is A dipeptide that is the active metabolite of ramipril. An angiotensin-converting enzyme (ACE) inhibitor, used to treat high blood pressure and congestive heart failure. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor . It has the role of drug metabolite . It has the role of matrix metalloproteinase inhibitor . It has the role of cardioprotective agent . It has the role of bradykinin receptor B2 agonist . It is a conjugate acid of ramiprilat(1-) .    It is also related to or classified as dipeptide  . It is also related to or classified as dicarboxylic acid , azabicycloalkane , cyclopentapyrrole .


The molecule <smiles>O=C1OC2=C(C3=C(C(=O)O[C@@H]3O)C(=C2COC(=O)/C=C/C(=O)O)O)OC4=C1C(=CC(=C4C=O)O)C</smiles> <smiles>O=C1OC2=C(C3=C(C(=O)O[C@@H]3O)C(=C2COC(=O)/C=C/C(=O)O)O)OC4=C1C(=CC(=C4C=O)O)C</smiles> is Quaesitic acid. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C=12N([C@@H]3O[C@H](COP([O-])([O-])=O)[C@H](C3)O)C=NC1C(=NC(=N2)N)OC</smiles> <smiles>C=12N([C@@H]3O[C@H](COP([O-])([O-])=O)[C@H](C3)O)C=NC1C(=NC(=N2)N)OC</smiles> is major microspecies at pH 7.3. Its functional parent is 2'-deoxyguanosine 5'-monophosphate(2-) . It is also related to or classified as 2'-deoxynucleoside 5'-monophosphate(2-)  .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C</smiles> is 1-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CCCCCCCCCC)CCC(CCCC(O)=O)O</smiles> <smiles>C(CCCCCCCCCC)CCC(CCCC(O)=O)O</smiles> is A hydroxyoctadecanoic acid that is octadecanoic acid (stearic acid) in which one of the hydrogens at position 5 has been replaced by a hydroxy group. It is a conjugate acid of 5-hydroxyoctadecanoate . It is also related to or classified as hydroxyoctadecanoic acid .


The molecule <smiles>O1C=2C(=C(O)C(OC)=C(O)C2OC)C(=O)C=C1C3=CC(O)=C(O)C=C3</smiles> <smiles>O1C=2C(=C(O)C(OC)=C(O)C2OC)C(=O)C=C1C3=CC(O)=C(O)C=C3</smiles> is 5,7,3',4'-Tetrahydroxy-6,8-dimethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CCCC(OC4OC(C)C(O)CC4O)C</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CCCC(OC4OC(C)C(O)CC4O)C</smiles> is conjugate base of ascr#12-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>C/C(=C/C(=O)O)/C(=O)O</smiles> is a dicarboxylic acid consisting of maleic acid having a methyl substituent at the 2-position. It has a role as a human metabolite. It derives from a maleic acid. It is a conjugate acid of a citraconate(2-).


The molecule <smiles>S1C(NC(C)SC1C)C(CC)C</smiles> <smiles>S1C(NC(C)SC1C)C(CC)C</smiles> is Dihydro-2,4-dimethyl-6-(1-methylpropyl)-4H-1,3,5-dithiazine. It is also related to or classified as organic heteromonocyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>COC1=CC=C(C[C@H]([NH3+])C([O-])=O)C=C1OC</smiles> <smiles>COC1=CC=C(C[C@H]([NH3+])C([O-])=O)C=C1OC</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 3,4-dimethoxy-L-phenylalanine; major species at pH 7.3. Its functional parent is L-dopa zwitterion . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>O=C(O)N1CCC(N)CC1</smiles> <smiles>O=C(O)N1CCC(N)CC1</smiles> is 4-Amino-1-piperidinecarboxylic acid.  It is also related to or classified as carboxylic acid  . It is also related to or classified as piperidines .


The molecule <smiles>N1(CCC(CC1)(OC(N[C@H](C(N[C@H](C=O)C[C@H]2C(NCC2)=O)=O)CC(C)C)=O)CC=3C=CC=CC3)S(C)(=O)=O</smiles> <smiles>N1(CCC(CC1)(OC(N[C@H](C(N[C@H](C=O)C[C@H]2C(NCC2)=O)=O)CC(C)C)=O)CC=3C=CC=CC3)S(C)(=O)=O</smiles> is (4-Benzyl-1-methylsulfonylpiperidin-4-yl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate. It has the role of anticoronaviral agent . It is also related to or classified as leucine derivative .


The molecule <smiles>COC1=C(C=C(C=C1)C(=O)COC(=O)CN2CC(=O)OC3=CC=CC=C32)Br</smiles> <smiles>COC1=C(C=C(C=C1)C(=O)COC(=O)CN2CC(=O)OC3=CC=CC=C32)Br</smiles> is 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetic acid [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>C(CCCCCCCCCC)CCC(CCCC([O-])=O)O</smiles> <smiles>C(CCCCCCCCCC)CCC(CCCC([O-])=O)O</smiles> is an hydroxy saturated fatty acid anion that is the conjugate base of 5-hydroxydecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy saturated fatty acid anion .


The molecule <smiles>C\C=C(\CCCCCCC\C=C/C=C/C=C\CC1=CC(O)=CC(O)=C1)C([O-])=O</smiles> <smiles>C\C=C(\CCCCCCC\C=C/C=C/C=C\CC1=CC(O)=CC(O)=C1)C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of soppiline C, arising from the deprotonation of the carboxy group. Major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>C[C@H](CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of ascr#12. It is also related to or classified as organic molecular entity .


The molecule <smiles>C(CSC[C@@H](C(=O)O)N)N</smiles> is a cysteine derivative that is the S-(2-aminoethyl) analogue of L-cysteine; reported to have cytotoxic effects. It has a role as a protein synthesis inhibitor, a metabolite and an EC 5.4.3.2 (lysine 2,3-aminomutase) inhibitor. It is a non-proteinogenic L-alpha-amino acid and a L-cysteine thioether.


The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O</smiles> <smiles>CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O</smiles> is A macrolide antibiotic that is biosynthesised by Streptomyces venezuelae. It has the role of bacterial metabolite . Its functional parent is narbonolide .  It is also related to or classified as enone  . It is also related to or classified as macrolide antibiotic , monosaccharide derivative .


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)c1ccccc1</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)c1ccccc1</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of benzoylacetic acid. It has the role of metabolite . It has the role of mouse metabolite . Its functional parent is 3-oxo-3-phenylpropionic acid . It is also related to or classified as acyl-CoA  .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3</smiles> is 2-methoxy-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Cl([O-])(=O)(=O)=O.[Cu+].C(#N)C.C(#N)C.C(#N)C.C(#N)C</smiles> <smiles>Cl([O-])(=O)(=O)=O.[Cu+].C(#N)C.C(#N)C.C(#N)C.C(#N)C</smiles> is Cu(MeCN)4ClO4. It has the role of NMR chemical shift reference compound . It is also related to or classified as organic copper salt .


The molecule <smiles>C1(=CN(C(NC1=O)=O)C/C=C/CP(N[C@H](C(OCC2=CC=CC=C2)=O)C)(=O)OC3=CC=CC=C3)Cl</smiles> <smiles>C1(=CN(C(NC1=O)=O)C/C=C/CP(N[C@H](C(OCC2=CC=CC=C2)=O)C)(=O)OC3=CC=CC=C3)Cl</smiles> is Benzyl (2S)-2-[[[(E)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-phenoxyphosphoryl]amino]propanoate. It has the role of anticoronaviral agent . It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>Oc1ccc2C(=O)CC(Oc2c1)c1ccccc1</smiles> <smiles>Oc1ccc2C(=O)CC(Oc2c1)c1ccccc1</smiles> is A monohydroxyflavanone that is flavanone substituted by a hydroxy group at position 7. It is also related to or classified as monohydroxyflavanone .


The molecule <smiles>C[C@H](CCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (5R)-5-hydroxyhexanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematodes Caenorhabditis elegans and Pristionchus pacificus. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (5R)-5-hydroxyhexanoic acid . It is a conjugate acid of ascr#12(1-) . It is also related to or classified as monocarboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>C/C(=C/C(=O)O)/C=C/[C@@]1([C@@]2(C[C@H](C[C@]1(OC2)C)O)C)O</smiles> is a cyclic ether that is phaseic acid in which the keto group has been reduced to the corresponding alcohol such that the two hydroxy groups are on the same side of the 6-membered ring. It is a cyclic ether, a tertiary alcohol, a secondary alcohol, a 6-hydroxy monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a phaseic acid.


The molecule <smiles>C(CCCC(CCCC(=O)O)OC(CCCCCCC/C=C\CCCCCC)=O)CCCCCCCCC</smiles> <smiles>C(CCCC(CCCC(=O)O)OC(CCCCCCC/C=C\CCCCCC)=O)CCCCCCCCC</smiles> is A fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-hexadecenoic acid with the hydroxy group of 5-hydroxyoctadecanoic acid. Its functional parent is 5-hydroxyoctadecanoic acid . Its functional parent is palmitoleic acid . It is a conjugate acid of 5-[(9Z)-hexadecenoyloxy]octadecanoate .  It is also related to or classified as fatty acid ester  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>OC(=O)C1CN([C@]2(C(C3=C4C(C2)=CNC4=CC=C3)=C1)[H])C</smiles> <smiles>OC(=O)C1CN([C@]2(C(C3=C4C(C2)=CNC4=CC=C3)=C1)[H])C</smiles> is 6-Methyl-9,10-didehydroergoline-8-carboxylic acid. Its functional parent is lysergic acid . It is also related to or classified as ergoline alkaloid .


The molecule <smiles>C[C@H](CCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is A monocarboxylic acid anion that is conjugate base of ascr#12 resulting from the deprotonation of the carboxy group; Major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7.Cl</smiles> is a hydrochloride obtained by combining irinotecan with one molar equivalent of hydrochloric acid. Used (in the form of its trihydrate) in combination with fluorouracil and leucovorin, for the treatment of patients with metastatic adenocarcinoma of the pancreas after disease progression following gemcitabine-based therapy. It is converted via hydrolysis of the carbamate linkage to its active metabolite, SN-38, which is ~1000 times more active. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antineoplastic agent, an apoptosis inducer and a prodrug. It contains an irinotecan(1+).


The molecule <smiles>O=C1OC(=O)C=2C=CC=C3C2C1=C(C4=CC=CC=C4)C=C3</smiles> <smiles>O=C1OC(=O)C=2C=CC=C3C2C1=C(C4=CC=CC=C4)C=C3</smiles> is 4-Phenyl-1H,3H-naphtho[1,8-cd]pyran-1,3-dione. It is also related to or classified as benzenes , naphthalenes , ring assembly .


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


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H]1O</smiles> is an organophosphate oxoanion that is a penta-anionic form of guanosine 3',5'-bis(diphosphate). It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of guanosine 3',5'-bis(diphosphate)(6-) . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C(CCCC(CCCC(=O)[O-])OC(CCCCCCC/C=C\CCCCCC)=O)CCCCCCCCC</smiles> <smiles>C(CCCC(CCCC(=O)[O-])OC(CCCCCCC/C=C\CCCCCC)=O)CCCCCCCCC</smiles> is A monocarboxylic acid anion that is the conjugate base of 5-[(9Z)-hexadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[C@H](CC(=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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CC(=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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of ascr#11-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)[O-])O</smiles> is conjugate base of biochanin A arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a biochanin A.


The molecule <smiles>N#Cc1ccccc1</smiles> <smiles>N#Cc1ccccc1</smiles> is A nitrile that is hydrogen cyanide in which the hydrogen has been replaced by a phenyl group. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>O1[C@@]2(OC)[C@@](OC)([C@@H]([C@H]1C3=CC(OC)=C(O)C=C3)C)C=C(C(=O)C2)CC=C</smiles> <smiles>O1[C@@]2(OC)[C@@](OC)([C@@H]([C@H]1C3=CC(OC)=C(O)C=C3)C)C=C(C(=O)C2)CC=C</smiles> is (2S,3R,3aS,7aR)-2-(4-hydroxy-3-methoxyphenyl)-3a,7a-dimethoxy-3-methyl-5-prop-2-enyl-3,7-dihydro-2H-1-benzofuran-6-one. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CCCN(CCC)CCNC(=O)C1=CC2=C(S1)C3=CC=CC=C3N(C2=O)CC</smiles> <smiles>CCCN(CCC)CCNC(=O)C1=CC2=C(S1)C3=CC=CC=C3N(C2=O)CC</smiles> is N-[2-(dipropylamino)ethyl]-5-ethyl-4-oxo-2-thieno[3,2-c]quinolinecarboxamide. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C[C@@H]1O[C@@H](C[C@@](C)(O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> <smiles>C[C@@H]1O[C@@H](C[C@@](C)(O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A dTDP-sugar having 4-dehydro-3-methyl-2,6-dideoxy-beta-L-glucose as the sugar component. Its functional parent is dTDP-L-glucose . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as dTDP-sugar  .


The molecule <smiles>C[C@H](CC(=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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> <smiles>C[C@H](CC(=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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of ascr#11. It is also related to or classified as organic molecular entity .


The molecule <smiles>C=C(C=O)[C@H]1C[C@@H](C(=C1C=O)CO)OC(=O)/C=C\\C2=CC=C(C=C2)O</smiles> is an iridoid monoterpenoid that is cyclopentene substituted by a formyl group at position 3, a hydroxymethyl group at position 2, 3-oxopropen-2yl group at position 4 and a cis-4-coumaroyloxy moiety at position 1 (the 1S,4R stereoisomer). Isolated from the leaves of Viburnum luzonicum, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an aldehyde, a cinnamate ester, an iridoid monoterpenoid and a member of phenols. It derives from a cis-4-coumaric acid.


The molecule <smiles>C1(=CNC2=C1C=C(C=C2Br)Br)C#N</smiles> <smiles>C1(=CNC2=C1C=C(C=C2Br)Br)C#N</smiles> is 5,7-dibromo-indole-3-carbonitrile. It is also related to or classified as nitrile  . It is also related to or classified as bromoindole .


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


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN3CCOCC3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN3CCOCC3</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=12N([C@@H]3O[C@H](COP(OP(OP([O-])([O-])=O)([O-])=O)([O-])=O)[C@H](C3)O)C=NC1C(=NC(=N2)N)OC</smiles> <smiles>C=12N([C@@H]3O[C@H](COP(OP(OP([O-])([O-])=O)([O-])=O)([O-])=O)[C@H](C3)O)C=NC1C(=NC(=N2)N)OC</smiles> is major microspecies at pH 7.3. Its functional parent is dGTP(4-) . It is also related to or classified as 2'-deoxyribonucleoside 5'-triphosphate(4-)  .


The molecule <smiles>C[C@H](CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside consisting of  ascarylopyranose linked glycosidically to the alcoholic hydroxy group of (3R)-3-hydroxybutanoic acid. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (R)-3-hydroxybutyric acid . It is a conjugate acid of ascr#11(1-) . It is also related to or classified as monocarboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)NC(=O)CCCCCCCCC/C=C\\CCCCCCCC)O)O</smiles> is an N-icosenoylphytosphingosine in which the double bond is located at position 11 (the Z-geoisomer). It derives from an (11Z)-icos-11-enoic acid.


The molecule <smiles>F[Bi](F)(F)(F)F</smiles> <smiles>F[Bi](F)(F)(F)F</smiles> is bismuth pentafluoride. It is also related to or classified as pnictogen halide , bismuth coordination entity .


The molecule <smiles>CCCC(O)CCCCCCCCCC([O-])=O</smiles> <smiles>CCCC(O)CCCCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of 11-hydroxymyristic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid anion 14:0 .


The molecule <smiles>COC1=NC=C(C=C1)NC(=O)C=CC2=CC=C(C=C2)F</smiles> <smiles>COC1=NC=C(C=C1)NC(=O)C=CC2=CC=C(C=C2)F</smiles> is 3-(4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-2-propenamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>N([C@@H](CO[C@H]1[C@@H]([C@@H](OC(=O)C)[C@H]([C@@H](COC(=O)C)O1)OC(=O)C)OC(=O)C)[C@H](OC(=O)C)/C=C/CCCCCCCCCCCCC)C(CCCCCCCCCCCCCCCCCCCCC)=O</smiles> <smiles>N([C@@H](CO[C@H]1[C@@H]([C@@H](OC(=O)C)[C@H]([C@@H](COC(=O)C)O1)OC(=O)C)OC(=O)C)[C@H](OC(=O)C)/C=C/CCCCCCCCCCCCC)C(CCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycosylceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 1-(2',3',4',6'-tetraacetylbeta-D-galactosyl)-3-acetylsphingosine. It has the role of human xenobiotic metabolite . Its functional parent is docosanoic acid . It is also related to or classified as cerebroside , galactolipid , glycosylceramide .


The molecule <smiles>C[C@H](CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#11. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)[O-])C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH+](C)C)O</smiles> is a zwitterion obtained by transfer of a proton from the carboxy to the tertiary amino group of 15-demethylaclacinomycin T. It is a tautomer of a 15-demethylaclacinomycin T.


The molecule <smiles>O1C2(C(C3(C(C(C(O)CC3)(C)C)CC2)C)CC4=C1OC(=CC4=O)C(O)=O)C</smiles> <smiles>O1C2(C(C3(C(C(C(O)CC3)(C)C)CC2)C)CC4=C1OC(=CC4=O)C(O)=O)C</smiles> is 5-hydroxy-2,6,6,10-tetramethyl-16-oxo-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),14-diene-14-carboxylic acid. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>N(C1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)C3)C</smiles> <smiles>N(C1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)C3)C</smiles> is major microspecies at pH 7.3. Its functional parent is 2'-deoxyadenosine 5'-monophosphate(2-) . It is also related to or classified as 2'-deoxynucleoside 5'-monophosphate(2-)  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1CC2=C(C3=CC=CC=C31)SC(=C2C(=O)N)NC(=O)C4=CC=CC=C4</smiles> <smiles>C1CC2=C(C3=CC=CC=C31)SC(=C2C(=O)N)NC(=O)C4=CC=CC=C4</smiles> is 2-benzamido-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide. It is also related to or classified as organic heterotricyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>O=C1C[C@]2([C@](CC1)(C3=C(CC2)C=C(C=C3)C)C)[H]</smiles> <smiles>O=C1C[C@]2([C@](CC1)(C3=C(CC2)C=C(C=C3)C)C)[H]</smiles> is A tricyclic diterpenoidthat is 4a,7-dimethyl-3,4,4a,9,10,10a-hexahydrophenanthrene in which the methylene hydrogens at position 2 have been replaced by an oxo group. It has the role of human xenobiotic metabolite . It is also related to or classified as cyclic terpene ketone , carbotricyclic compound , tricyclic diterpenoid .


The molecule <smiles>C\C=C(/C)CCCCCCC\C=C/C=C/C=C\CC1=CC(O)=CC(O)=C1</smiles> <smiles>C\C=C(/C)CCCCCCC\C=C/C=C/C=C\CC1=CC(O)=CC(O)=C1</smiles> is A member of the class of resorcinols that is 5-heptadecylbenzene-1,3-diol which carries cis double bonds at positions 2 and 6, trans double bonds at positions 4 and 15, and a methyl group at position 15. It has the role of Penicillium metabolite . It is also related to or classified as polyketide  . It is also related to or classified as resorcinols , olefinic compound .


The molecule <smiles>C[C@H](CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of ascr#10-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)N</smiles> is a tripeptide composed of L-tryptophan, L-aspartic acid, and L-serine joined by peptide linkages. It has a role as a metabolite. It derives from a L-tryptophan, a L-aspartic acid and a L-serine.


The molecule <smiles>C[C@@H]1O[C@@H](C[C@@H](O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> <smiles>C[C@@H]1O[C@@H](C[C@@H](O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A dTDP-sugar having 4-dehydro-2,6-dideoxy-beta-L-glucose as the sugar component. Its functional parent is dTDP-L-glucose . It is also related to or classified as dTDP-sugar  . It is also related to or classified as secondary alpha-hydroxy ketone  .


The molecule <smiles>CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C</smiles> <smiles>CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C</smiles> is the methanesulfonic acid salt of dihydro-alpha-ergocryptine. It is also related to or classified as methanesulfonate salt .


The molecule <smiles>COc1cc2CC[C@@H](NC(C)=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC</smiles> <smiles>COc1cc2CC[C@@H](NC(C)=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC</smiles> is A colchicine that has (R)-configuration. It is also related to or classified as colchicine  .


The molecule <smiles>NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1N</smiles> <smiles>NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1N</smiles> is an organophosphate oxoanion resulting from the removal of both protons from the phosphate group of 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide. It is the major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>OC(=O)C(=O)Cc1c[nH]c2ccccc12</smiles> <smiles>OC(=O)C(=O)Cc1c[nH]c2ccccc12</smiles> is A 2-oxo monocarboxylic acid that is pyruvic acid substituted by a 1H-indol-3-yl group at position 3. It has been found in Lycopersicon esculentum. It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . Its functional parent is pyruvic acid . It is a conjugate acid of 3-(indol-3-yl)pyruvate .  It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as indol-3-yl carboxylic acid .


The molecule <smiles>C[C@H](CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of ascr#10. Its functional parent is ascr#10 . It is a conjugate acid of ascr#10-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>CCCCC[C@H]1[C@@H](O1)C(/C=C\\CCCCCCCC(=O)O)O</smiles> is an epoxy fatty acid that is (9Z)-11-hydroxyoctadecenoic acid in which the epoxy group is located across positions 12 and 13. It has a role as a human xenobiotic metabolite. It is an epoxy fatty acid, an octadecanoid, a hydroxy fatty acid, a long-chain fatty acid and a monounsaturated fatty acid. It is a conjugate acid of an 11-hydroxy-(12S,13S)-epoxy-(9Z)-octadecenoate(1-).


The molecule <smiles>C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is the beta-anomer of dTDP-L-rhamnose. It has the role of Escherichia coli metabolite . Its functional parent is dTDP-L-mannose . It is a conjugate acid of dTDP-6-deoxy-beta-L-mannose(2-) . It is also related to or classified as dTDP-L-rhamnose  .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C3=C(OC=C(C3=O)C4=CC=C(O)C=C4)C=C(OC)C2)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C3=C(OC=C(C3=O)C4=CC=C(O)C=C4)C=C(OC)C2)CO</smiles> is 3-(4-Hydroxyphenyl)-7-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>C[C@H](CCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (8R)-8-hydroxynonanoic acid with ascarylopyranose (the alpha anomer). A metabolite of the nematode Caenorhabditis elegans, it is the direct biosynthetic precursor to ascr#3. It has also been detected in the sour paste nematode, Panagrellus redivivus. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (8R)-8-hydroxynonanoic acid . It is a conjugate acid of ascr#10(1-) . It is also related to or classified as monocarboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 32:1 in which the acyl groups specified at positions 1 and 2 are oleoyl and myristoyl respectively. It is a phosphatidylcholine 32:1 and a tetradecanoate ester. It derives from an oleic acid.


The molecule <smiles>CCCCC\C=C/CC(=O)\C=C\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC\C=C/CC(=O)\C=C\C=C/C\C=C/CCCC(O)=O</smiles> is an oxoicosatetraenoic acid having a 12-oxo group; and (5Z)-, (8Z), (10E)- and (14Z)-double bonds. It has the role of mouse metabolite . Its functional parent is icosa-5,8,10,14-tetraenoic acid . It is a conjugate acid of 12-oxo-ETE(1-) . It is also related to or classified as oxoicosatetraenoic acid .


The molecule <smiles>[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C([O-])=O)C(=O)[C@H](C)[NH2+][C@@H](CCC1=CC=CC=C1)C([O-])=O</smiles> <smiles>[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C([O-])=O)C(=O)[C@H](C)[NH2+][C@@H](CCC1=CC=CC=C1)C([O-])=O</smiles> is A dicarboxylic acid dianion that results from the deprotonation of the two carboxy groups and protonation of the secondary amino group of ramiprilat; Major microspecies at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>COC1=CC=C(C=C1)S(=O)(=O)NCCC(=O)NCC2=CC=CC=C2</smiles> <smiles>COC1=CC=C(C=C1)S(=O)(=O)NCCC(=O)NCC2=CC=CC=C2</smiles> is 3-[(4-methoxyphenyl)sulfonylamino]-N-(phenylmethyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@@H](C)C(O)=O</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@@H](C)C(O)=O</smiles> is (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid. It is a conjugate acid of (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oate . It is also related to or classified as 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid  .


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)O[C@H](C)CCCCCCC([O-])=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)O[C@H](C)CCCCCCC([O-])=O</smiles> is A monocarboxylic acid anion that is conjugate base of ascr#10 resulting from the deprotonation of the carboxy group; Major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)N</smiles> is a dipeptide formed from L-alanyl and L-histidine residues. It has a role as a metabolite. It is a tautomer of an Ala-His zwitterion.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is 1-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-cyclohexylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC(O)CCCCCCCCCCC([O-])=O</smiles> <smiles>CCC(O)CCCCCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of 12-hydroxymyristic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid anion 14:0 .


The molecule <smiles>C[C@@H]1C[C@@H]([C@@H](O)[C@H](O1)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O)N(C)C</smiles> <smiles>C[C@@H]1C[C@@H]([C@@H](O)[C@H](O1)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O)N(C)C</smiles> is A dTDP-sugar having 3-dimethylamino-3,4,6-trideoxy-alpha-D-glucose (alpha-D-desosamine) as the sugar component. It is a conjugate acid of dTDP-alpha-D-desosamine(1-) . It is also related to or classified as dTDP-sugar  .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC[C@H](C(NCCS(O)(=O)=O)=O)C)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC[C@H](C(NCCS(O)(=O)=O)=O)C)C)[H])[H])C)[H])C</smiles> is A cholestanoid obtained by formal condensation of the carboxy group of (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid with the amino group of taurine. It has the role of human xenobiotic metabolite . Its functional parent is taurine . Its functional parent is (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as organosulfonic acid  . It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as cholestanoid .


The molecule <smiles>O=C1N[C@]2(ON(C(=O)/C=C(/CCO)\C)CCC2)C(=O)N[C@]13ON(C(=O)/C=C(/CCO)\C)CCC3</smiles> <smiles>O=C1N[C@]2(ON(C(=O)/C=C(/CCO)\C)CCC2)C(=O)N[C@]13ON(C(=O)/C=C(/CCO)\C)CCC3</smiles> is (+)-pestaloxazine A. 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](CCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (6R)-6-hydroxyheptanoic acid with ascarylopyranose (the alpha anomer). It is a major component of the dauer pheromone, used by the nematode Caenorhabditis elegans as a population-density signal to promote entry into an alternate larval stage, the nonfeeding and highly persistent dauer diapause. It has also been found in Pristionchus pacificus and the sour paste nematode Panagrellus redivivus. It has the role of pheromone . It has the role of Caenorhabditis elegans metabolite . Its functional parent is (6R)-6-hydroxyheptanoic acid . It is a conjugate acid of ascr#1(1-) . It is also related to or classified as monocarboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)N</smiles> is a leukotriene that is (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid substituted by a hydroxy group at position 5 (5S) and an L-cystein-S-yl group at position 6 (6R). It is a leukotriene, an amino dicarboxylic acid, a secondary alcohol, a L-cysteine thioether and a non-proteinogenic L-alpha-amino acid. It derives from an icosa-7,9,11,14-tetraenoic acid. It is a conjugate acid of a leukotriene E4(1-).


The molecule <smiles>CCCCN(CCCC)C1=CC=C(C=C1)/C=C/C2=CC=[N+](C=C2)CCC[N+](CC)(CC)CC</smiles> is a pyridinium cation with a 3-(triethylammonio)propyl substituent at the 1-position and a 4-(dibutylamino)styryl substituent at the 4-position. It has a role as a fluorochrome. It is a quaternary ammonium ion, a pyridinium ion and a tertiary amine.


The molecule <smiles>Cc1cccc(C=O)c1</smiles> <smiles>Cc1cccc(C=O)c1</smiles> is A tolualdehyde compound with the methyl substituent at the 3-position. It has the role of plant metabolite . It is also related to or classified as tolualdehyde .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(CO)CO)O)O)O)O</smiles> is a glucosylglycerol consisting of a beta-D-glucosyl residue attached at position 2 of glycerol via a glycosidic bond. It has a role as an Arabidopsis thaliana metabolite and a human blood serum metabolite. It is a beta-D-glucoside and a glucosylglycerol.


The molecule <smiles>C1=CC(=C2C(=C1I)[C@@]([C@@]3(C(C2=O)(C([C@]4([C@@](C3)([C@@H](C(=C(C4=O)C(N)=O)[O-])[NH+](C)C)[H])O)=O)O)[H])(C)O)O</smiles> <smiles>C1=CC(=C2C(=C1I)[C@@]([C@@]3(C(C2=O)(C([C@]4([C@@](C3)([C@@H](C(=C(C4=O)C(N)=O)[O-])[NH+](C)C)[H])O)=O)O)[H])(C)O)O</smiles> is A zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of 11a-hydroxyiodtetracycline; major species at pH 7.3. Its functional parent is iodtetracycline(1-) . It is also related to or classified as an 11a-hydroxytetracyline zwitterion  . It is also related to or classified as tetracyclines .


The molecule <smiles>CC(=CCNC1=C2C(=NC(=S)N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C</smiles> is a purine ribonucleoside 5'-monophosphate that is AMP substituted at C-2 by a thio group and at N-6 by a dimethylallyl group. It is a purine ribonucleoside 5'-monophosphate and an aryl thiol. It derives from an adenosine 5'-monophosphate.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@@H](C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@@H](C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A branched amino trisaccharide consisting of two alpha-L-rhamnose residues [linked (1->2); one at the reducing end] with a single N-acetyl beta-D-glucosaminyl residue linked (1->3) to the reducing-end rhamnose. It is also related to or classified as amino trisaccharide .


The molecule <smiles>CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)COS(=O)(=O)N)C</smiles> is a hexose derivative that is 2,3:4,5-di-O-isopropylidene-beta-D-fructopyranose in which the hydroxy group has been converted to the corresponding sulfamate ester. It blocks voltage-dependent sodium channels and is used as an antiepileptic and for the prevention of migraine. It has a role as an anticonvulsant and a sodium channel blocker. It is a cyclic ketal, a sulfamate ester and a ketohexose derivative.


The molecule <smiles>C1=CC(=C2C(=C1I)[C@@]([C@@]3(C(C2=O)=C([C@]4([C@@](C3)([C@@H](C(=C(C4=O)C(N)=O)[O-])[NH+](C)C)[H])O)O)[H])(C)O)[O-]</smiles> <smiles>C1=CC(=C2C(=C1I)[C@@]([C@@]3(C(C2=O)=C([C@]4([C@@](C3)([C@@H](C(=C(C4=O)C(N)=O)[O-])[NH+](C)C)[H])O)O)[H])(C)O)[O-]</smiles> is A member of the class of tetracyclines; major species at pH 7.3. It is also related to or classified as tetracyclines .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCC(=O)O</smiles> is a very long-chain omega-6 fatty acid that is tetracosanoic acid having four double bonds located at positions 17, 20, 23 and 26 (the 17Z,20Z,23Z,26Z-isomer). It is an omega-6 fatty acid and a dotriacontatetraenoic acid. It is a conjugate acid of a (17Z,20Z,23Z,26Z)-dotriacontatetraenoate.


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


The molecule <smiles>O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@]4(O)[C@]5(C(=O)C[C@@H](O)C([C@]5(O)CC[C@]4(O3)C)(C)C)C</smiles> <smiles>O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@]4(O)[C@]5(C(=O)C[C@@H](O)C([C@]5(O)CC[C@]4(O3)C)(C)C)C</smiles> is Arisugacin O. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1=CC(=C2C(=C1Cl)[C@@]([C@@]3(C(C2=O)(C([C@]4([C@@](C3)([C@@H](C(=C(C4=O)C(N)=O)[O-])[NH+](C)C)[H])O)=O)O)[H])(C)O)O</smiles> <smiles>C1=CC(=C2C(=C1Cl)[C@@]([C@@]3(C(C2=O)(C([C@]4([C@@](C3)([C@@H](C(=C(C4=O)C(N)=O)[O-])[NH+](C)C)[H])O)=O)O)[H])(C)O)O</smiles> is A zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of 11a-hydroxychlortetracycline; major species at pH 7.3. It is also related to or classified as an 11a-hydroxytetracyline zwitterion  .  It is also related to or classified as zwitterion  . It is also related to or classified as tetracyclines .


The molecule <smiles>O1[As]2O[As]3O[As]1O[As](O2)O3</smiles> is an arsenic oxide in which arsenic and oxygen atoms are present in the ratio 2:3. It has a role as an insecticide and an antineoplastic agent.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)C)O)O)O)NC(=O)C)O)O)O[C@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)NC(=O)C)O)O)CO)O)NC(=O)C)O)O)O</smiles> is a branched amino nonasaccharide comprised of a chain of three (1->4)-linked beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide units, onto each N-acetyl-beta-D-glucosamine residue of which is (1->3)-linked an alpha-L-fucose residue. It has a role as an epitope. It is an amino nonasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CC(C)CCCCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyisopentadecanoic acid. It is a long-chain fatty acyl-CoA, a methyl-branched fatty acyl-CoA, a 3-hydroxy fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a 3-hydroxyisopentadecanoyl-CoA(4-).


The molecule <smiles>[F-]</smiles> <smiles>[F-]</smiles> is fluoride. It is also related to or classified as halide anion  . It is also related to or classified as monoatomic fluorine .


The molecule <smiles>C[NH+]1CC[C@@H]([C@@H](C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O</smiles> is an ammonium ion resulting from the protonation of the amino group of alvocidib. It is a conjugate acid of an alvocidib.


The molecule <smiles>NC(=O)NC1=NC(=O)NC1(O)C(O)=O</smiles> <smiles>NC(=O)NC1=NC(=O)NC1(O)C(O)=O</smiles> is 5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylic acid. It has the role of mouse metabolite . It is a conjugate acid of 5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate . It is also related to or classified as ureidocarboxylic acid .


The molecule <smiles>O=C1OC(CC=2C1=C(O)C=3C4=C(O)C=5C(=O)C6=C(C(O)=CC=C6)C(C5C(=C4[C@H](OC(=O)C(C)C)CC3C2)OC)=O)C</smiles> <smiles>O=C1OC(CC=2C1=C(O)C=3C4=C(O)C=5C(=O)C6=C(C(O)=CC=C6)C(C5C(=C4[C@H](OC(=O)C(C)C)CC3C2)OC)=O)C</smiles> is Hexaricin D. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>OCC(CO)OP([O-])([O-])=O</smiles> <smiles>OCC(CO)OP([O-])([O-])=O</smiles> is dianion of glycerol 2-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1(C(=C([C@H]([C@@]2(C[C@@]3(CC4=C(C=C(C(=C4C([C@@]3(C([C@]12O)=O)O)=O)O)NC(C[NH2+]C(C)(C)C)=O)N(C)C)[H])[H])[NH+](C)C)[O-])C(=O)N)=O</smiles> <smiles>C1(C(=C([C@H]([C@@]2(C[C@@]3(CC4=C(C=C(C(=C4C([C@@]3(C([C@]12O)=O)O)=O)O)NC(C[NH2+]C(C)(C)C)=O)N(C)C)[H])[H])[NH+](C)C)[O-])C(=O)N)=O</smiles> is major species at pH 7.3. Its functional parent is tigecycline . It is also related to or classified as tetracyclines .


The molecule <smiles>C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O</smiles> <smiles>C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O</smiles> is the amide obtained by formal condensation of the carboxylic acid group of F420-0 with the amino group of L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid. It has the role of coenzyme . Its functional parent is 7,8-didemethyl-8-hydroxy-5-deazariboflavin . It is a conjugate acid of coenzyme alpha-F420-3(5-) . It is also related to or classified as ribitol phosphate , pyrimidoquinolines .


The molecule <smiles>C[C@H](CC(=O)O[C@H](C)CC(=O)O)O</smiles> is a carboxylic ester arising from the formal condensation of the alcoholic hydroxy group of one molecule of (3R)-3-hydroxybutanoic acid with the the carboxylic acid group of another. It is a sex pheromone in the European spider Linyphia triangularis. It has a role as a pheromone and a fungal metabolite. It is a carboxylic ester and a (3R)-3-hydroxybutanoic acid oligomer. It derives from a butyric acid. It is a conjugate acid of a (R)-3-[(R)-3-hydroxybutanoyloxy]butanoate.


The molecule <smiles>[H][C@@]12Cc3c(cc(NC(=O)CNC(C)(C)C)c(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C</smiles> <smiles>[H][C@@]12Cc3c(cc(NC(=O)CNC(C)(C)C)c(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C</smiles> is tetracycline in which the hydroxy group at position 5 and the methyl group at position 6 are replaced by hydrogen, and with a dimethylamino substituent and an (N-tert-butylglycyl)amino substituent at positions 7 and 9, respectively. A glycylcycline antibiotic, it has activity against a broad range of Gram-positive and Gram-negative bacteria, including tetracycline-resistant organisms. It is used for the intravenous treatment of complicated skin and skin structure infections caused by susceptible organisms. It has the role of antibacterial drug . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as tetracyclines .


The molecule <smiles>C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is the amide obtained by formal condensation of the carboxylic acid group of F420-0 with the amino group of L-glutamic acid. It has the role of coenzyme . Its functional parent is 7,8-didemethyl-8-hydroxy-5-deazariboflavin . It is a conjugate acid of coenzyme F420-1(3-) . It is also related to or classified as ribitol phosphate , pyrimidoquinolines .


The molecule <smiles>CC(=CCCC(=CC(=O)[O-])C)C</smiles> is major species at pH 7.3. It is an alpha,beta-unsaturated monocarboxylic acid, a methyl-branched fatty acid, a monoterpenoid and a polyunsaturated fatty acid anion.


The molecule <smiles>O=C1C=C[C@H](O)[C@@H](O)CCC(=C[C@@H]2[C@@]13C(=O)N[C@H]([C@@H]3[C@H](C)C(=C2)C)CC(C)C)C</smiles> <smiles>O=C1C=C[C@H](O)[C@@H](O)CCC(=C[C@@H]2[C@@]13C(=O)N[C@H]([C@@H]3[C@H](C)C(=C2)C)CC(C)C)C</smiles> is Aspochalasin D. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>C(CC)(/C=C/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)[O-])OO)O</smiles> <smiles>C(CC)(/C=C/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)[O-])OO)O</smiles> is an icosanoid anion that is the conjugate base of (5S)-hydroperoxy-18-hydroxy-EPE, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has the role of human xenobiotic metabolite . It is also related to or classified as hydroperoxy(hydroxy)icosapentaenoate .


The molecule <smiles>[C@H](CCCC(O)=O)(/C=C/C=C\C/C=C\C\C=C/C=C/[C@H](CC)O)OO</smiles> <smiles>[C@H](CCCC(O)=O)(/C=C/C=C\C/C=C\C\C=C/C=C/[C@H](CC)O)OO</smiles> is A polyunsaturated fatty acid that is (6E,8Z,11Z,14Z,16E)-icosapentaenoic acid substituted at positions 5 and 18 by hydroperoxy and hydroxy groups respectively (the 5S, 18S-stereoisomer). It has the role of human xenobiotic metabolite . It has the role of human blood serum metabolite . It is a conjugate acid of (5S)-hydroperoxy-(18S)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoate . It is also related to or classified as (5S)-hydroperoxy-18-hydroxy-EPE  .


The molecule <smiles>C1(C(=C([C@H]([C@@]2(C[C@@]3(CC4=C(C=C(C(=C4C(C3=C([C@]12O)O)=O)O)NC(C[NH2+]C(C)(C)C)=O)N(C)C)[H])[H])[NH+](C)C)[O-])C(=O)N)=O</smiles> <smiles>C1(C(=C([C@H]([C@@]2(C[C@@]3(CC4=C(C=C(C(=C4C(C3=C([C@]12O)O)=O)O)NC(C[NH2+]C(C)(C)C)=O)N(C)C)[H])[H])[NH+](C)C)[O-])C(=O)N)=O</smiles> is an ammonium ion that is the conjugate acid of tigecycline; major species at pH 7.3. It is a conjugate acid of tigecycline . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C[C@@H](C(=O)[O-])[N+]1=C(C=CC(=C1)O)CO</smiles> is an iminium betaine that is L-alanine in which the amino group is replaced by a 5-hydroxy-2-(hydroxymethyl)pyridinium-1-yl moiety. It has a role as a flavouring agent. It derives from a L-alanine.


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1c2c(Cl)cccc2c2c3C(=O)NC(=O)c3c3c4cccc(Cl)c4[nH]c3c12</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1c2c(Cl)cccc2c2c3C(=O)NC(=O)c3c3c4cccc(Cl)c4[nH]c3c12</smiles> is an N-glycosyl compound consisting of a heteropolycyclic ring system with a glucosyl group attached to one of the indolic nitrogens. It is also related to or classified as N-glycosyl compound  . It is also related to or classified as organochlorine compound  . It is also related to or classified as organic heterohexacyclic compound , indolocarbazole .


The molecule <smiles>C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O</smiles> <smiles>C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O</smiles> is the penta-anion obtained by removing protons from the phosphate and carboxylic acid groups of coenzyme alpha-F420-3. It has the role of coenzyme . It is a conjugate acid of coenzyme alpha-F420-3(6-) . It is also related to or classified as ribitol phosphate , tetracarboxylic acid anion , dialkyl phosphate anion , pyrimidoquinolines .


The molecule <smiles>[NH3+][C@@H](CC[Se]C[C@H]([NH3+])C([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CC[Se]C[C@H]([NH3+])C([O-])=O)C([O-])=O</smiles> is an amino acid zwitterion arising from transfer of two protons from the carboxy to the amino groups of L-selenocystathionine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C(Br)Br</smiles> is a member of the class of bromomethanes that is methane substituted by two bromo groups. It is produced by marine algae. It has a role as a marine metabolite and an algal metabolite. It is a member of bromomethanes and a bromohydrocarbon.


The molecule <smiles>C12=C(C(=C3O[C@]4(C(C3=C1C(=C(C(=C2O)NC(C(=CC=C[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](C=CO4)OC)C)OC(C)=O)C)OC5O[C@H](COP(OP(OC[C@H]6O[C@@H](N7C8=C(C(=NC=N8)N)N=C7)[C@@H]([C@@H]6O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]5O)O)C)O)C)C)=O)/C=N/N9CC[NH+](CC9)C)O)=O)C)C)[O-]</smiles> <smiles>C12=C(C(=C3O[C@]4(C(C3=C1C(=C(C(=C2O)NC(C(=CC=C[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](C=CO4)OC)C)OC(C)=O)C)OC5O[C@H](COP(OP(OC[C@H]6O[C@@H](N7C8=C(C(=NC=N8)N)N=C7)[C@@H]([C@@H]6O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]5O)O)C)O)C)C)=O)/C=N/N9CC[NH+](CC9)C)O)=O)C)C)[O-]</smiles> is o-(ADP-D-ribosyl) derivative of rifampicin; major species at pH 7.3. Its functional parent is ADP-D-ribose(2-) . Its functional parent is rifampicin zwitterion . It is also related to or classified as rifamycins .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO)O)O</smiles> is a 2-acetamido-2-deoxy-D-glucopyranose 1-phosphate having alpha-configuration at the anomeric centre. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from an alpha-D-glucosamine 1-phosphate. It is a conjugate acid of a N-acetyl-alpha-D-glucosamine 1-phosphate(2-).


The molecule <smiles>C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> <smiles>C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> is the tri-anion obtained by removing protons from the phosphate and carboxylic acid groups of coenzyme F420-1. It has the role of coenzyme . Its functional parent is 7,8-didemethyl-8-hydroxy-5-deazariboflavin . It is a conjugate acid of coenzyme F420-1(4-) .  It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as ribitol phosphate , dialkyl phosphate anion , pyrimidoquinolines .


The molecule <smiles>C([C@@](CC(C(O)=O)=O)(C(=O)O)O)C(O)=O</smiles> <smiles>C([C@@](CC(C(O)=O)=O)(C(=O)O)O)C(O)=O</smiles> is A 2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid that has S configuration. It is a conjugate acid of (2S)-2-hydroxy-4-oxobutane-1,2,4-tricarboxylate . It is also related to or classified as 2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid  .


The molecule <smiles>C1=CC=C(C=C1)CC2=NC(=C(O2)[O-])C=O</smiles> is an organic anion that is the conjugate base of 2-benzyl-4-hydroxymethylene-5-oxazolone, arising from deprotonation of the enolic OH group. It is a conjugate base of a 2-benzyl-4-hydroxymethylene-5-oxazolone.


The molecule <smiles>CCN(CCCC1=CC=CC=C1)CCCC2=CC=CC=C2</smiles> is a tertiary amine having one ethyl and two 3-phenylprop-1-yl groups attached to the nitrogen. An antispasmodic that acts directly on intestinal and uterine smooth muscle, it is used (particularly as the citrate salt) in the treatment of irritable bowel syndrome. It has a role as an antispasmodic drug. It is a conjugate base of an alverine(1+).


The molecule <smiles>OC(CC([O-])=O)(CC(=O)C([O-])=O)C([O-])=O</smiles> <smiles>OC(CC([O-])=O)(CC(=O)C([O-])=O)C([O-])=O</smiles> is the tricarboxylate anion of 2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid; major species at pH 7.3. It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>C1=CC=C(C=C1)OS(=O)(=O)[O-]</smiles> is a phenyl sulfate oxoanion resulting from the removal of a proton from the hydrogen sulfate group of phenyl hydrogen sulfate. Major structure at pH 7.3 It is a conjugate base of a phenyl hydrogen sulfate.


The molecule <smiles>CC(O)=O</smiles> <smiles>CC(O)=O</smiles> is A simple monocarboxylic acid containing two carbons. It has the role of protic solvent . It has the role of food acidity regulator . It has the role of antimicrobial food preservative . It has the role of Daphnia magna metabolite . It is a conjugate acid of acetate . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H]1O</smiles> is A linear amino trisaccharide consisting of two adjacent alpha-L-rhamnose residues (one at the reducing end) and a single N-acetyl beta-D-glucosaminyl residue joined to each other via (1->3)-linkages. It is also related to or classified as amino trisaccharide .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)COP(=O)(O)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)COP(=O)(O)O)O)O)O)O)O</smiles> is an oligosaccharide phosphate consisting of a linear chain of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4), to the mannose residue of which are also linked (1->3) and (1->6) respectively a 6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl disaccharide unit and an alpha-D-mannosyl-(1->3)-[6-O-phosphono-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl branched trisaccharide unit. It is an oligosaccharide phosphate, a glucosamine oligosaccharide and an amino octasaccharide.


The molecule <smiles>C([C@@](CC(C(=O)[O-])=O)(C(=O)[O-])O)C(=O)[O-]</smiles> <smiles>C([C@@](CC(C(=O)[O-])=O)(C(=O)[O-])O)C(=O)[O-]</smiles> is A 2-hydroxy-4-oxobutane-1,2,4-tricarboxylate resulting from the deprotonation of all three carboxy groups of (2S)-2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid; the major species at pH 7.3. It is also related to or classified as 2-hydroxy-4-oxobutane-1,2,4-tricarboxylate  .


The molecule <smiles>CC(C)C(C(C(=O)[O-])O)C(=O)[O-]</smiles> is a dicarboxylic acid dianion resulting from deprotonation of both carboxy groups of 3-isopropylmalic acid. It derives from a succinate(2-). It is a conjugate base of a 3-isopropylmalic acid.


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])C(C(=O)NCCC(=O)NCCSC(=O)C(=S)CCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion obtained by deprotonation of the phosphate, diphosphate and carboxy groups of 4-carboxy-2-thioxobutanoyl-CoA It is a conjugate base of a 4-carboxy-2-thioxobutanoyl-CoA. It is a tautomer of a (2Z)-4-carboxylato-2-sulfanylbut-2-enoyl-CoA(5-).


The molecule <smiles>[Na+].CC1(C)C[C@@H]1C(=O)N\C(C(O)=O)=C/CCCCSC[C@H](N)C([O-])=O</smiles> <smiles>[Na+].CC1(C)C[C@@H]1C(=O)N\C(C(O)=O)=C/CCCCSC[C@H](N)C([O-])=O</smiles> is the monosodium salt of cilastatin. It is an inhibitor of dehydropeptidase I (membrane dipeptidase, 3.4.13.19), an enzyme found in the brush border of renal tubes and responsible for degrading the antibiotic imipenem. Cilastatin sodium is therefore administered with imipenem to prolong the antibacterial effect of the latter by preventing its renal metabolism to microbiologically inactive and potentially nephrotoxic products. It has the role of protease inhibitor . It has the role of EC 3.4.13.19 (membrane dipeptidase) inhibitor . It is also related to or classified as organic sodium salt .


The molecule <smiles>O[C@H](COP([O-])([O-])=O)[C@@H](O)CC(=O)C([O-])=O</smiles> <smiles>O[C@H](COP([O-])([O-])=O)[C@@H](O)CC(=O)C([O-])=O</smiles> is an organophosphate oxoanion that is a trianion arising from deprotonation of the carboxylic acid and phosphate groups of 2-dehydro-3-deoxy-6-phospho-D-gluconic acid. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organophosphate oxoanion , carbohydrate acid derivative anion .


The molecule <smiles>CC(=O)C1=CCCCN1</smiles> <smiles>CC(=O)C1=CCCCN1</smiles> is A tetrahydropyridine bearing an acetyl group in the 6 position. It is the tautomer of CHEBI:59533. It is also related to or classified as tetrahydropyridine .


The molecule <smiles>C(C[C@@H](C(=O)O)[NH3+])C[NH3+]</smiles> is the L-enantiomer of ornithinium(2+). It has a role as a human metabolite. It is a conjugate acid of a L-ornithinium(1+).


The molecule <smiles>O=C1C2=C(O)C(O)=C(O)C=3C2=C(C(OC)=CC3O)C(=C1)C</smiles> <smiles>O=C1C2=C(O)C(O)=C(O)C=3C2=C(C(OC)=CC3O)C(=C1)C</smiles> is Paecilomycone A. It is also related to or classified as ortho- and peri-fused tricyclic hydrocarbon .


The molecule <smiles>CC(=O)[C@H](COP(=O)([O-])[O-])O</smiles> is the dianion resulting from the removal of the two acidic protons from the phosphate group of (2S)-2-hydroxy-3-oxobutyl phosphate. It is a conjugate base of a (2S)-2-hydroxy-3-oxobutyl phosphate.


The molecule <smiles>C([C@@](COCCCCCCCCCCCCCCCC)(OC(CCCCCCC/C=C\CCCCCCCCC)=O)[H])OP(OCC[N+](C)(C)C)(=O)[O-]</smiles> <smiles>C([C@@](COCCCCCCCCCCCCCCCC)(OC(CCCCCCC/C=C\CCCCCCCCC)=O)[H])OP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are hexadecyl and (9Z)-nonadec-9-enoyl respectively. It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)[NH3+])O)O</smiles> is a nucleotide-sugar oxoanion that is the conjugate base of UDP-alpha-D-glucosamine, arising from deprotonation of the diphosphate group and protonation of the amino group; major species at pH 7.3. It is a conjugate base of an UDP-alpha-D-glucosamine.


The molecule <smiles>OCC([O-])=O</smiles> <smiles>OCC([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is acetate where the methyl group has been hydroxylated. It has the role of human metabolite . It has the role of algal metabolite . Its functional parent is acetate . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>[C@H]1([C@H](C([C@@H]([C@@H](C1O)O)O)OP(=O)(O)O)O)O</smiles> is an inositol having myo- configuration substituted at position 1 by a phosphate group. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1-phosphate(2-).


The molecule <smiles>C1(=CC(=CC=C1)C)CO</smiles> <smiles>C1(=CC(=CC=C1)C)CO</smiles> is A methylbenzyl alcohol that is toluene in which one of the meta hydrogens has been replaced by a hydroxymethyl group. It is also related to or classified as primary alcohol  . It is also related to or classified as methylbenzyl alcohol , toluenes .


The molecule <smiles>C([C@@H](COC(CCCCCCCCCCCCCCCCCCC)=O)OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)OP(OCC[N+](C)(C)C)(=O)[O-]</smiles> <smiles>C([C@@H](COC(CCCCCCCCCCCCCCCCCCC)=O)OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)OP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is A phosphatidylcholine 38:2 which carries an icosanoyl group at position 1 and a (6Z,9Z)-18-oxooctadeca-6,9-dien-18-yl group at position 2. It is also related to or classified as phosphatidylcholine 38:2  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\[C@H](C/C=C\\CCCC(=O)O)O</smiles> is a HETE having an (8S)-hydroxy group and (5Z)-, (9E)-, (11Z)- and (14Z)-double bonds. It derives from an icosa-5,9,11,14-tetraenoic acid. It is a conjugate acid of an 8(S)-HETE(1-). It is an enantiomer of an 8(R)-HETE.


The molecule <smiles>C[N@@+]1([O-])CC[C@@H](CC1)[Si](C)(C)c1ccccc1</smiles> <smiles>C[N@@+]1([O-])CC[C@@H](CC1)[Si](C)(C)c1ccccc1</smiles> is A piperidine N-oxide having a dimethylphenylsilyl substituent at the 4-position. It has the role of epitope .   It is also related to or classified as tertiary amine oxide  . It is also related to or classified as organosilicon compound , piperidine N-oxide .


The molecule <smiles>CCCCC[C@@H](C/C=C/1\\[C@H](C=CC1=O)C/C=C\\CCCC(=O)O)O</smiles> is a member of the class of prostaglandins J that is prosta-5,9,12-trien-1-oic acid carrying oxo and hydsroxy substituents at positions 11 and 15 respectively (the 5Z,12E,15S-stereoisomer). It has a role as an antineoplastic agent and an antiviral agent. It is a prostaglandins J and a secondary alcohol. It derives from a prostaglandin J2. It is a conjugate acid of a 13,14-dihydro-Delta(12)-prostaglandin J2(1-).


The molecule <smiles>[O-]C(=O)c1cc(=O)[nH]c(=O)[nH]1</smiles> <smiles>[O-]C(=O)c1cc(=O)[nH]c(=O)[nH]1</smiles> is orotate. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is uracil . It is also related to or classified as pyrimidinecarboxylate anion .


The molecule <smiles>C(CCCCCCC/C=C/C(=O)O)CCCCCCCO</smiles> is an omega-hydroxy fatty acid that is trans-octadec-2-enoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is an alpha,beta-unsaturated monocarboxylic acid, an omega-hydroxy fatty acid, a long-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from a trans-octadec-2-enoic acid.


The molecule <smiles>OC(=O)C(c1ccccc1)S(O)(=O)=O</smiles> <smiles>OC(=O)C(c1ccccc1)S(O)(=O)=O</smiles> is an member of the class of phenylacetic acids that is phenylacetic acid in which one of the hydrogens alpha- to the carboxy group has been replaced by a sulfo group. Its functional parent is phenylacetic acid . It is a conjugate acid of alpha-sulfophenylacetate .  It is also related to or classified as organosulfonic acid  . It is also related to or classified as phenylacetic acids .


The molecule <smiles>CCCCC[C@@H]([C@H](C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O)O</smiles> is a (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosatrienoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosatrienoic acid. It is an enantiomer of a (5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosatrienoate.


The molecule <smiles>C(CCCCCC)C(=O)[O-]</smiles> <smiles>C(CCCCCC)C(=O)[O-]</smiles> is A straight-chain saturated fatty acid anion that is the conjugate base of octanoic acid (caprylic acid); believed to block adipogenesis. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite .  It is also related to or classified as fatty acid anion 8:0  . It is also related to or classified as straight-chain saturated fatty acid anion .


The molecule <smiles>C([C@@](COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP(OCC[N+](C)(C)C)(=O)[O-]</smiles> <smiles>C([C@@](COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is A phosphatidylcholine (22:4/20:4) which carries a (6Z,9Z,12Z,15Z)-22-oxodocosa-6,9,12,15-tetraen-22-yl group at position 1 and a (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl group at position 2. It is also related to or classified as phosphatidylcholine (22:4/20:4)  .


The molecule <smiles>C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O</smiles> is a proanthocyanidin obtained by the condensation of (-)-epicatechin and (+)-catechin units. It has a role as an antioxidant, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor and an antineoplastic agent. It is a proanthocyanidin and a hydroxyflavan. It derives from a (-)-epicatechin and a (+)-catechin.


The molecule <smiles>CC(C)CCOC(C)=O</smiles> <smiles>CC(C)CCOC(C)=O</smiles> is the acetate ester of isoamylol. It has the role of metabolite . It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is isoamylol . It is also related to or classified as acetate ester  .


The molecule <smiles>O=C1N([C@@H](C(=O)NC1=C)CC2=CC=CC=C2)C</smiles> <smiles>O=C1N([C@@H](C(=O)NC1=C)CC2=CC=CC=C2)C</smiles> is Streptodiketopiperazine B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=CC(=CC2=C1C=CC(=O)O2)OS(=O)(=O)O</smiles> is a member of the class of coumarins that is umbelliferone in which the phenolic hydrogen has been replaced by a sulfo group. It has a role as a human xenobiotic metabolite, a human urinary metabolite and a mouse metabolite. It is an aryl sulfate and a member of coumarins. It derives from an umbelliferone. It is a conjugate acid of an umbelliferone sulfate(1-).


The molecule <smiles>O=C1c2ccccc2-c2ccccc12</smiles> <smiles>O=C1c2ccccc2-c2ccccc12</smiles> is the simplest member of the class  fluoren-9-ones that is 9H-fluorene bearing an oxo substituent at position 9. It has the role of fungal xenobiotic metabolite . It is also related to or classified as fluoren-9-ones .


The molecule <smiles>C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O</smiles> is A branched amino pentasaccharide consisting of three alpha-L-rhamnose residues [linked sequentially (1->3) and (1->2); one at the reducing end] and two N-acetyl beta-D-glucosaminyl residues [one linked (1->3) to the reducing-end rhamnose and the other linked (1->3) to the non-reducing-end rhamnose]. It is also related to or classified as amino pentasaccharide .


The molecule <smiles>C1=CC(=CC=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is an O-acyl carbohydrate that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen has been replaced by a 4-hydroxybenzoyl group. It has a role as a plant metabolite. It is a beta-D-glucoside, an O-acyl carbohydrate, a benzoate ester and a monosaccharide derivative.


The molecule <smiles>[NH3+]CCOP([O-])(=O)OCC([NH3+])C([O-])=O</smiles> <smiles>[NH3+]CCOP([O-])(=O)OCC([NH3+])C([O-])=O</smiles> is dizwitterionic form of serine phosphoethanolamine having anionic carboxy and phosphate groups and both amino groups protonated. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>Nc1nc(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(N)c(=O)[nH]1</smiles> <smiles>Nc1nc(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(N)c(=O)[nH]1</smiles> is 5-O-Phosphono-beta-D-ribofuranose in which the hydroxy group at position 1 is substituted by the 6-amino group of 2,5,6-triaminopyrimidin-4(3H)-one. It is a conjugate acid of 2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate(2-) . It is also related to or classified as N-glycosyl compound  . It is also related to or classified as ribose monophosphate , pyrimidone , aminopyrimidine .


The molecule <smiles>Oc1cccc(CCC([O-])=O)c1</smiles> <smiles>Oc1cccc(CCC([O-])=O)c1</smiles> is A monocarboxylic acid anion that is the conjugate base of 3-(3-hydroxyphenyl)propanoic acid. It has the role of human xenobiotic metabolite . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl</smiles> is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by 2-chloro-4-(4-chlorophenoxy)phenyl and 1,2,4-triazol-1-ylmethyl groups. A broad spectrum fungicide with novel broad-range activity used as a spray or seed treatment. It is moderately toxic to humans, mammals, birds and most aquatic organisms. It has a role as an environmental contaminant, a xenobiotic, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is an aromatic ether, a dioxolane, a member of triazoles, a cyclic ketal, a conazole fungicide and a triazole fungicide.


The molecule <smiles>[Na+].[Na+].[O-][Mo]([O-])(=O)=O</smiles> <smiles>[Na+].[Na+].[O-][Mo]([O-])(=O)=O</smiles> is an inorganic sodium salt having molybdate as the counterion. It has the role of NMR chemical shift reference compound . It has the role of poison . It is also related to or classified as inorganic sodium salt .


The molecule <smiles>OC(=O)CCc1cccc(O)c1</smiles> <smiles>OC(=O)CCc1cccc(O)c1</smiles> is A monocarboxylic acid that is propionic acid carrying a 3-hydroxyphenyl substituent at C-3. It has the role of human xenobiotic metabolite . It has the role of Escherichia coli metabolite . Its functional parent is propionic acid . It is a conjugate acid of 3-(3-hydroxyphenyl)propanoate . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC5=CC=CC=C5C=C4)O</smiles> is an acyl-CoA thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-naphthoic acid.. It has a role as a mouse metabolite. It derives from a 2-naphthoic acid.


The molecule <smiles>Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)n1</smiles> <smiles>Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)n1</smiles> is A 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxycytidine 5'-monophosphate (dCMP); major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside 5'-phosphate(2-)  . It is also related to or classified as 2'-deoxynucleoside 5'-monophosphate(2-)  .


The molecule <smiles>COC1=C(C(=C(C(=C1)CC2=NC3=C(N=C(N=C3N2CCCC#C)F)N)Cl)OC)OC</smiles> is a member of the class of 6-aminopurines that is 2-fluoroadenine carrying additional 2-chloro-3,4,5-trimethoxybenzyl and pent-4-yn-1-yl substituents at positions 8 and 9 respectively. It has a role as a Hsp90 inhibitor and an antineoplastic agent. It is a member of 6-aminopurines, an organofluorine compound, an acetylenic compound, a member of methoxybenzenes and a member of monochlorobenzenes. It derives from an adenine.


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)OP(=O)(O)OCCN)CO)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)(O)OP(=O)(O)OCCN)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a member of the class of lipid As in which the 1- and 4'-phosphate groups of lipid A are both replaced by 2-aminoethyl diphosphate. It has a role as a bacterial metabolite. It is a member of lipid As and a tetradecanoate ester. It is a conjugate acid of a lipid A 1,4'-bis(2-aminoethyl diphosphate)(3-).


The molecule <smiles>CC(C)(C)OC(=O)N1CCCCC1=O</smiles> <smiles>CC(C)(C)OC(=O)N1CCCCC1=O</smiles> is piperidin-2-one N-protected by t-Boc.  It is also related to or classified as delta-lactam  . It is also related to or classified as piperidinecarboxylate ester .


The molecule <smiles>C(=C\C/C=C\C/C=C\CCCCCC(O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@](CCCC(C)C)(C)[H])[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)=O)\C/C=C\CCCCC</smiles> <smiles>C(=C\C/C=C\C/C=C\CCCCCC(O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@](CCCC(C)C)(C)[H])[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)=O)\C/C=C\CCCCC</smiles> is A cholesteryl ester resulting from the formal condensation of the carboxy group of all-cis-docosa-7,10,13,16-tetraenoic acid (adrenic acid) with the hydroxy group of cholesterol. Its functional parent is all-cis-docosa-7,10,13,16-tetraenoic acid .  It is also related to or classified as CE(22:4)  . It is also related to or classified as cholesteryl ester  . It is also related to or classified as polyunsaturated fatty ester .