The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C(C(=O)CCC3=CC=C(O)C=C3)=C(O)C=C(O)C2)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C(C(=O)CCC3=CC=C(O)C=C3)=C(O)C=C(O)C2)CO</smiles> is Phlorizine. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H]C1(CCC2([H])C3([H])C(O)CC4([H])CC(O)CCC4(C)C3([H])CC(O)C12C)C(C)CCCC(C)(O)CO</smiles> <smiles>[H]C1(CCC2([H])C3([H])C(O)CC4([H])CC(O)CCC4(C)C3([H])CC(O)C12C)C(C)CCCC(C)(O)CO</smiles> is the 5alpha-stereoisomer of bufol. It has the role of animal metabolite . It is also related to or classified as bufol  .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#36. It is also related to or classified as organic molecular entity .


The molecule <smiles>[C@@]1([C@@H](C)O)(O)C(O[C@H]2[C@@]3(N(CC=C3COC([C@]([C@@H](C1)C)(C)O)=O)CC2)[H])=O</smiles> <smiles>[C@@]1([C@@H](C)O)(O)C(O[C@H]2[C@@]3(N(CC=C3COC([C@]([C@@H](C1)C)(C)O)=O)CC2)[H])=O</smiles> is A pyrrolizine alkaloid obtained from senecionine by formal addition of hydrogen peroxide across the ethylidene double bond. It has the role of Jacobaea metabolite . Its functional parent is senecionine . It is also related to or classified as organic heterotricyclic compound , triol , pyrrolizine alkaloid , tertiary amino compound , macrocyclic lactone .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCC/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](CCCCCCCCCCCCCCC/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#35-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>[H]C(CCCCC)=C([H])CCCCCCCC(O)=O</smiles> <smiles>[H]C(CCCCC)=C([H])CCCCCCCC(O)=O</smiles> is A pentadecenoic acid having its double bond in the 9-position. It is also related to or classified as pentadecenoic acid .


The molecule <smiles>CCCCCCCC\C=C/CCCCCC(=O)OC</smiles> <smiles>CCCCCCCC\C=C/CCCCCC(=O)OC</smiles> is A fatty acid methyl ester resulting from the formal condensation of the carboxy group of (Z)-hexadec-7-enoic acid with methanol. It has the role of nitrification inhibitor . It has the role of plant metabolite . It has the role of fungal metabolite . It has the role of algal metabolite . Its functional parent is (Z)-hexadec-7-enoic acid . It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>[C@@]12([C@H](C)O1)C(O[C@H]3[C@@]4([N+](CC=C4COC([C@]([C@@H](C2)C)(C)O)=O)(CC3)[O-])[H])=O</smiles> <smiles>[C@@]12([C@H](C)O1)C(O[C@H]3[C@@]4([N+](CC=C4COC([C@]([C@@H](C2)C)(C)O)=O)(CC3)[O-])[H])=O</smiles> is A pyrrolizine alkaloid that is jacobine in which the tertiary amino function has been oxidised to the corresponding N-oxide. It has the role of Jacobaea metabolite . It has the role of insecticide . Its functional parent is jacobine .  It is also related to or classified as tertiary amine oxide  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as spiro-epoxide , organic heterotricyclic compound , pyrrolizine alkaloid , macrocyclic lactone .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCC/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](CCCCCCCCCCCCCCC/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#35. It is also related to or classified as organic molecular entity .


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3Cl</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3Cl</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 organochlorine compound  .


The molecule <smiles>CN(CCCC(O)=O)N=O</smiles> <smiles>CN(CCCC(O)=O)N=O</smiles> is A nitrosamine that has methyl and 3-carboxypropyl substituents. It is a tobacco-derived nitrosamino acid that is a known animal and potential human carcinogen. It induces bladder transitional cell carcinomas in rats and has recently been identified as a contaminant in certain blood pressure medications. It has the role of carcinogenic agent . It has the role of xenobiotic metabolite . It has the role of plant metabolite . It has the role of rat metabolite .  It is also related to or classified as nitrosamine  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>OC[C@@H](NC(=O)C=1C(O)=CC=CC1)C(O)=O</smiles> <smiles>OC[C@@H](NC(=O)C=1C(O)=CC=CC1)C(O)=O</smiles> is Madurastatin B2. Its functional parent is N-benzoylglycine . It is also related to or classified as N-acylglycine  .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCCCCCC\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,19R)-19-hydroxyicos-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,19R)-19-hydroxyicos-2-enoic acid . It is a conjugate acid of ascr#35(1-) . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>[C@H](C(C([O-])=O)=O)(C(C)C)C</smiles> <smiles>[C@H](C(C([O-])=O)=O)(C(C)C)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as zwitterion  . It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>[59Co]</smiles> <smiles>[59Co]</smiles> is A stable isotope of cobalt with relative atomic mass 58.93319, 100 atom percent natural abundance and nuclear spin 7/2. It is also related to or classified as cobalt atom  .


The molecule <smiles>[C@@]12([N+]3(CC[C@H]1OC(/C(/CC(=C)[C@](C(OCC2=CC3)=O)(OC(=O)C)C)=C\C)=O)[O-])[H]</smiles> <smiles>[C@@]12([N+]3(CC[C@H]1OC(/C(/CC(=C)[C@](C(OCC2=CC3)=O)(OC(=O)C)C)=C\C)=O)[O-])[H]</smiles> is A pyrrolizine alkaloid that is seneciphylline in which the hydroxy hydrogen has been replaced by an acetyl group and the tertiary amino function has been oxidised to the corresponding N-oxide. It has the role of Jacobaea metabolite . Its functional parent is seneciphylline . It is also related to or classified as tertiary amine oxide  .   It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotricyclic compound , pyrrolizine alkaloid , macrocyclic lactone , olefinic compound .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCCCCCC/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#35. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1CC(C(C=C1)O)O</smiles> <smiles>C1CC(C(C=C1)O)O</smiles> is cyclohex-3-ene-1,2-diol. Its functional parent is 3,4-epoxy-1-cyclohexene . It is also related to or classified as ethanediol derivative  . It is also related to or classified as cycloalkene  .


The molecule <smiles>O=C(NC(C)C(O)=O)C=1C(N)=CC=CC1</smiles> <smiles>O=C(NC(C)C(O)=O)C=1C(N)=CC=CC1</smiles> is 2-[(2-Aminobenzoyl)amino]propanoic acid. Its functional parent is N-benzoylglycine . It is also related to or classified as N-acylglycine  .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCCC(=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](CCCCCCCCCCCCCCCCC(=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#34-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@H]2OC(C)(O[C@@]12C(C)=O)c1ccccc1</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@H]2OC(C)(O[C@@]12C(C)=O)c1ccccc1</smiles> is A 20-oxo steroid that is the cyclic ketal resulting from the formal condensation of the hydroxy groups of algestone with acetophenone. Its functional parent is algestone .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 20-oxo steroid , cyclic ketal .


The molecule <smiles>[55Mn]</smiles> <smiles>[55Mn]</smiles> is A stable isotope of manganese with relative atomic mass 54.93804, 100 atom percent natural abundance and nuclear spin 5/2. It is also related to or classified as manganese atom  .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCCC(=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](CCCCCCCCCCCCCCCCC(=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#34. It is also related to or classified as organic molecular entity .


The molecule <smiles>B1NBNBN1</smiles> <smiles>B1NBNBN1</smiles> is borazine. It is also related to or classified as inorganic heterocyclic compound , inorganic aromatic compound .


The molecule <smiles>OC12C3(C(CC4C(C4(C)C)C(C3=O)C=C(C1OC(=O)/C=C/C=C/C=C\CCC)COC(=O)C)C)C=C(C2O)C</smiles> <smiles>OC12C3(C(CC4C(C4(C)C)C(C3=O)C=C(C1OC(=O)/C=C/C=C/C=C\CCC)COC(=O)C)C)C=C(C2O)C</smiles> is Ingenol O-Decatrienoyl, O-Ac or isomer putative. It is also related to or classified as diterpenoid  .


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


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCCCCCCCC(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 (18R)-18-hydroxynonadecanoic 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 (18R)-18-hydroxynonadecanoic acid . It is a conjugate acid of ascr#34(1-) . It is also related to or classified as monocarboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>[NH3+][C@@H]([C@H](O)CO)C([O-])=O</smiles> <smiles>[NH3+][C@@H]([C@H](O)CO)C([O-])=O</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 4-hydroxy-L-threonine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>BrC1=C(OC2=C(Br)C=C(Br)C=C2)C(OS(=O)(=O)O)=CC=C1OC3=C(Br)C=C(OC4=CC(Br)=C(OS(=O)(=O)O)C=C4)C=C3OC5=C(Br)C=C(Br)C=C5</smiles> <smiles>BrC1=C(OC2=C(Br)C=C(Br)C=C2)C(OS(=O)(=O)O)=CC=C1OC3=C(Br)C=C(OC4=CC(Br)=C(OS(=O)(=O)O)C=C4)C=C3OC5=C(Br)C=C(Br)C=C5</smiles> is Crobetabyanol B.  It is also related to or classified as organobromine compound  . It is also related to or classified as aromatic ether .


The molecule <smiles>C1=CC=CC=2C(=CNC12)CC=[N+](O)[O-]</smiles> <smiles>C1=CC=CC=2C(=CNC12)CC=[N+](O)[O-]</smiles> is an aci-nitro compound resulting from the formal tautomerisation of the nitro group of 3-(2-nitroethyl)indole. It is also related to or classified as aci-nitro compound  . It is also related to or classified as indoles .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#34. It is also related to or classified as organic molecular entity .


The molecule <smiles>OC(=O)CCCCCCCCCCCCCCCF</smiles> <smiles>OC(=O)CCCCCCCCCCCCCCCF</smiles> is 16-Fluorohexadecanoic acid. It is also related to or classified as long-chain fatty acid  . It is also related to or classified as fluoro fatty acid .


The molecule <smiles>O(C1C(C2C(C3C(C4(C(C5C(CC4)(C(OC6OC(C(O)C(O)C6O)C)CC(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(CO)C)C7OC(C(O)C(O)C7OC8OCC(O)C(O)C8OC9OC(C(O)C(O)C9O)C)C(O)=O</smiles> <smiles>O(C1C(C2C(C3C(C4(C(C5C(CC4)(C(OC6OC(C(O)C(O)C6O)C)CC(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(CO)C)C7OC(C(O)C(O)C7OC8OCC(O)C(O)C8OC9OC(C(O)C(O)C9O)C)C(O)=O</smiles> is Soyasapogenol B base + O-HexA-dHex-dHex-Pen. It is also related to or classified as triterpenoid saponin .


The molecule <smiles>COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc([O-])c2c1=O</smiles> <smiles>COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc([O-])c2c1=O</smiles> is A flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of biochanin A 7-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CS\C(=N\O)\CC1=CNC2=C1C=CC=C2)C(=O)NCC(=O)O)C(=O)O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CS\C(=N\O)\CC1=CNC2=C1C=CC=C2)C(=O)NCC(=O)O)C(=O)O</smiles> is A glutathione conjugate in which the mercapto hydrogen of glutathione has been replaced by an N-hydroxy-2-(indol-3-yl)ethanimidoyl group. It is a conjugate acid of (E)-1-(glutathion-S-yl)-2-(indol-3-yl)acetohydroximate(1-) . It is also related to or classified as N-hydroxyimidothioate  . It is also related to or classified as glutathione conjugate , indoles .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCC/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](CCCCCCCCCCCCCC/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#33-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1([C@@H](NC([C@@H](N1)CCCNC(N)=[NH2+])=O)CC([O-])=O)=O</smiles> <smiles>C1([C@@H](NC([C@@H](N1)CCCNC(N)=[NH2+])=O)CC([O-])=O)=O</smiles> is major microspecies at pH 7.3.  It is also related to or classified as guanidinium ion  . It is also related to or classified as 2,5-diketopiperazines  . It is also related to or classified as dipeptide zwitterion  . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CS\C(=N\O)\CC1=CNC2=C1C=CC=C2)C(=O)NCC(=O)[O-])C(=O)[O-]</smiles> <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CS\C(=N\O)\CC1=CNC2=C1C=CC=C2)C(=O)NCC(=O)[O-])C(=O)[O-]</smiles> is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the glutamyl amino group of (E)-1-(glutathion-S-yl)-2-(indol-3-yl)acetohydroximate. Major microspecies at pH 7.3. It is also related to or classified as S-substituted glutathione(1-)  .


The molecule <smiles>P(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C=NC=3C(=NC=NC32)N)([O-])O[C@H]4[C@@H](O[C@@H]([C@H]4O)COP(=O)([O-])[O-])N5C=NC=6C(NC(=NC65)N)=O</smiles> <smiles>P(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C=NC=3C(=NC=NC32)N)([O-])O[C@H]4[C@@H](O[C@@H]([C@H]4O)COP(=O)([O-])[O-])N5C=NC=6C(NC(=NC65)N)=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of pGp[2'-5']A; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCC/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](CCCCCCCCCCCCCC/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#33. It is also related to or classified as organic molecular entity .


The molecule <smiles>[O-]C(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC([O-])=O)c(CCC([O-])=O)c5CC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O</smiles> <smiles>[O-]C(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC([O-])=O)c(CCC([O-])=O)c5CC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O</smiles> is the cyclic tetrapyrrole anion that is the octacarboxylate anion of uroporphyrinogen I. It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>NC(=O)C1=NC(F)=CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C1=O</smiles> <smiles>NC(=O)C1=NC(F)=CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C1=O</smiles> is A nuceloside analogue in which the nucleobase is favipiravir. It is a RNA-dependent RNA polymerase inhibitor which exhibits anti-influenza and anti-coronaviral activities. It has the role of anticoronaviral agent . It has the role of EC 2.7.7.48 (RNA-directed RNA polymerase) inhibitor . It has the role of antiviral drug . Its functional parent is favipiravir . It is also related to or classified as primary carboxamide  .  It is also related to or classified as organofluorine compound  . It is also related to or classified as pyrazinone , nucleoside analogue , organic triphosphate .


The molecule <smiles>C(\CC)=C\CC1C(C/C=C\C/C=C\C/C=C\CCCC(=O)O)O1</smiles> <smiles>C(\CC)=C\CC1C(C/C=C\C/C=C\C/C=C\CCCC(=O)O)O1</smiles> is an EpETE obtained by formal epoxidation of the 14,15-double bond of all-cis-5,8,11,14,17-icosapentaenoic acid. Its functional parent is all-cis-5,8,11,14,17-icosapentaenoic acid . It is a conjugate acid of (5Z,8Z,11Z,17Z)-14,15-epoxyicosatetraenoate . It is also related to or classified as EpETE .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCCCCC\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,18R)-18-hydroxynonadec-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,18R)-18-hydroxynonadec-2-enoic acid . It is a conjugate acid of ascr#33(1-) . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>CCC(O)CCCCCCCCC(O)=O</smiles> <smiles>CCC(O)CCCCCCCCC(O)=O</smiles> is A hydroxy fatty acid comprising lauric acid carrying a single hydroxy substituent at position 10. Its functional parent is dodecanoic acid . It is a conjugate acid of 10-hydroxylaurate .  It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as hydroxy fatty acid .


The molecule <smiles>S1S[C@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@@H]6[C@@H](O)[C@@H](OCC)[C@@H]7S[C@@]5(C4=O)C[C@H]6C7=O)C[C@H]3C(C2)=O</smiles> <smiles>S1S[C@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@@H]6[C@@H](O)[C@@H](OCC)[C@@H]7S[C@@]5(C4=O)C[C@H]6C7=O)C[C@H]3C(C2)=O</smiles> is Epicoccin S. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[75As]</smiles> <smiles>[75As]</smiles> is A stable isotope of arsenic with relative atomic mass 74.921596, 100 atom percent natural abundance and nuclear spin 3/2. It is also related to or classified as arsenic atom  .


The molecule <smiles>C(\CC)=C\CC1C(C/C=C\C/C=C\C/C=C\CCCC(=O)[O-])O1</smiles> <smiles>C(\CC)=C\CC1C(C/C=C\C/C=C\C/C=C\CCCC(=O)[O-])O1</smiles> is an EpETE(1-) that is the conjugate base of (5Z,8Z,11Z,17Z)-14,15-epoxyicosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is all-cis-5,8,11,14,17-icosapentaenoate . It is also related to or classified as EpETE(1-) .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCCCCC/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#33. It is also related to or classified as organic molecular entity .


The molecule <smiles>O[C@@H]([C@@H](O)C(O)/C=C\C/C=C\CCCC(O)=O)C/C=C\CCCCC</smiles> <smiles>O[C@@H]([C@@H](O)C(O)/C=C\C/C=C\CCCC(O)=O)C/C=C\CCCCC</smiles> is (5Z,8Z,14Z)-(11R,12R)-10,11,12-Trihydroxyicosa-5,8,14-trienoic acid. It is also related to or classified as hydroxy fatty acid , polyunsaturated fatty acid .


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC([C@H](CCCC[NH3+])[NH3+])=O)[O-])[C@@H](O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC([C@H](CCCC[NH3+])[NH3+])=O)[O-])[C@@H](O)[C@H]3O</smiles> is L-lysyl-5'-AMP(1+). Its functional parent is adenosine 5'-monophosphate . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[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](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino nonasaccharide consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues, all linked (1->4), to the N-acetyl-beta-D-glucosamine at the reducing of which is also linked (1->6) an L-fucose residue, while the mannose residue carries N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl and N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl units via (1->6) and (1->3) glycosidic linkages respectively. It is also related to or classified as amino nonasaccharide .


The molecule <smiles>OCCON1CCOCC1</smiles> <smiles>OCCON1CCOCC1</smiles> is A member of the class of morpholines that is morpholine in which the amino group is substituted by a 2-hydroxyethoxy group. It has the role of mouse metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as morpholines , tertiary amino compound .


The molecule <smiles>C(\CC)=C\C/C=C\CC1C(C/C=C\C/C=C\CCCC(=O)O)O1</smiles> <smiles>C(\CC)=C\C/C=C\CC1C(C/C=C\C/C=C\CCCC(=O)O)O1</smiles> is an EpETE obtained by formal epoxidation of the 11,12-double bond of all-cis-5,8,11,14,17-icosapentaenoic acid. Its functional parent is all-cis-5,8,11,14,17-icosapentaenoic acid . It is a conjugate acid of (5Z,8Z,14Z,17Z)-11,12-epoxyicosatetraenoate . It is also related to or classified as EpETE .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCC(=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](CCCCCCCCCCCCCCCC(=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#32-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>[H][C@]12CN([C@H](C(=O)N[C@@H](C[C@]3([H])CCNC3=O)C#N)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C</smiles> <smiles>[H][C@]12CN([C@H](C(=O)N[C@@H](C[C@]3([H])CCNC3=O)C#N)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C</smiles> is an azabicyclohexane that is (1R,5S)-3-azabicyclo[3.1.0]hexane substituted by {(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}aminoacyl, 3-methyl-N-(trifluoroacetyl)-L-valinamide, methyl and methyl groups at positions 2S, 3, 6 and 6, respectively. It is the first orally administered inhibitor of SARS-CoV-2 main protease developed by Pfizer and used in combination with ritonavir for the treatment of COVID-19. It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor . It has the role of anticoronaviral agent . It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  .  It is also related to or classified as nitrile  . It is also related to or classified as organofluorine compound  .  It is also related to or classified as pyrrolidin-2-ones  . It is also related to or classified as azabicyclohexane , pyrrolidinecarboxamide .


The molecule <smiles>C(\CC)=C\C/C=C\CC1C(C/C=C\C/C=C\CCCC(=O)[O-])O1</smiles> <smiles>C(\CC)=C\C/C=C\CC1C(C/C=C\C/C=C\CCCC(=O)[O-])O1</smiles> is an EpETE(1-) that is the conjugate base of (5Z,8Z,14Z,17Z)-11,12-epoxyicosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is all-cis-5,8,11,14,17-icosapentaenoate . It is also related to or classified as EpETE(1-) .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCC(=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](CCCCCCCCCCCCCCCC(=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#32. It is also related to or classified as organic molecular entity .


The molecule <smiles>O1C2C3C4(NC(=[NH+]C3O)N)C(O)[C@](OC1([O-])[C@H]4O)(C2(O)CO)[H]</smiles> <smiles>O1C2C3C4(NC(=[NH+]C3O)N)C(O)[C@](OC1([O-])[C@H]4O)(C2(O)CO)[H]</smiles> is (11S,13S)-3-Amino-5,12,13,14-tetrahydroxy-14-(hydroxymethyl)-8,10-dioxa-2-aza-4-azoniatetracyclo[7.3.1.17,11.01,6]tetradec-3-en-9-olate. Its functional parent is tetrodotoxin . It is also related to or classified as quinazoline alkaloid .


The molecule <smiles>CCCCCC\C=C/CCC[C@H](O)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)N1C=NC2=C1N=CN=C2N</smiles> <smiles>CCCCCC\C=C/CCC[C@H](O)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)N1C=NC2=C1N=CN=C2N</smiles> is A long-chain (3S)-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (3S,7Z)-3-hydroxytetradec-7-enoyl-CoA; major species at pH 7.3. It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA(4-)  . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A thiosugar that is beta-D-glucopyranose in which the hydroxy group at position 1 is replaced by a sulfanyl group. Its functional parent is beta-D-glucose . It is also related to or classified as thiol  . It is also related to or classified as monosaccharide derivative , thiosugar .


The molecule <smiles>CCOC(CCCCCCCCCCCN(C)C(CO[C@@](C)([H])[C@](C)([H])OCC(N(C)CCCCCCCCCCCC(=O)OCC)=O)=O)=O</smiles> <smiles>CCOC(CCCCCCCCCCCN(C)C(CO[C@@](C)([H])[C@](C)([H])OCC(N(C)CCCCCCCCCCCC(=O)OCC)=O)=O)=O</smiles> is Calcium ionophore I. It has the role of calcium ionophore . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCCCCCCC(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 (17R)-17-hydroxystearic 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 (R)-17-hydroxyoctadecanoic acid . It is a conjugate acid of ascr#32(1-) . It is also related to or classified as monocarboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>O(C[C@H](NC(=O)C1=C(O)C(O)=CC=C1)C(OC[C@H](NC(=O)C2=C(O)C(O)=CC=C2)C(O)=O)=O)C(=O)[C@@H](NC(=O)C3=C(O)C(O)=CC=C3)CO</smiles> <smiles>O(C[C@H](NC(=O)C1=C(O)C(O)=CC=C1)C(OC[C@H](NC(=O)C2=C(O)C(O)=CC=C2)C(O)=O)=O)C(=O)[C@@H](NC(=O)C3=C(O)C(O)=CC=C3)CO</smiles> is N,N',N''-Tris(2,3-dihydroxybenzoyl)-O-L-seryl-O-L-seryl L-serine. Its functional parent is N-benzoylglycine . It is also related to or classified as N-acylglycine  .


The molecule <smiles>CC(=O)N[13C@@H]([13CH2][13C](O)=O)[13C](O)=O</smiles> <smiles>CC(=O)N[13C@@H]([13CH2][13C](O)=O)[13C](O)=O</smiles> is A (13)C-modified compound that is N-acetyl-L-aspartic acid in which the carbon atoms at postions 1, 2, 3 and 4 are present as their (13)C isotopes. Used in biological studies for metabolic alterations associated with schizophrenia.  It is also related to or classified as N-acetyl-L-aspartic acid  . It is also related to or classified as (13)C-modified compound .


The molecule <smiles>CCCCC\C=C/CCCCCCCC(O)=O</smiles> <smiles>CCCCC\C=C/CCCCCCCC(O)=O</smiles> is A 9-pentadecenoic acid in which the double bond adopts cis-configuration. It is a conjugate acid of (9Z)-pentadecenoate . It is also related to or classified as 9-pentadecenoic acid  .


The molecule <smiles>C(\CC)=C\C/C=C\C/C=C\CC1C(C/C=C\CCCC(=O)O)O1</smiles> <smiles>C(\CC)=C\C/C=C\C/C=C\CC1C(C/C=C\CCCC(=O)O)O1</smiles> is an EpETE obtained by formal epoxidation of the 8,9-double bond of all-cis-5,8,11,14,17-icosapentaenoic acid. Its functional parent is all-cis-5,8,11,14,17-icosapentaenoic acid . It is a conjugate acid of (5Z,11Z,14Z,17Z)-8,9-epoxyicosatetraenoate . It is also related to or classified as EpETE .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#32. It is also related to or classified as organic molecular entity .


The molecule <smiles>C(\CC)=C\C/C=C\C/C=C\CC1C(C/C=C\CCCC(=O)[O-])O1</smiles> <smiles>C(\CC)=C\C/C=C\C/C=C\CC1C(C/C=C\CCCC(=O)[O-])O1</smiles> is an EpETE(1-) that is the conjugate base of (5Z,11Z,14Z,17Z)-8,9-epoxyicosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is all-cis-5,8,11,14,17-icosapentaenoate . It is also related to or classified as EpETE(1-) .


The molecule <smiles>C[C@H](CCCCCCCCCCCCC/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](CCCCCCCCCCCCC/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#31-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCC(=O)C([O-])=O</smiles> <smiles>CCCCCCCCC(=O)C([O-])=O</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of 2-oxodecanoic acid arising from the deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is decanoate . It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>C=1C=CC=C2NC(=C(C12)CC(=O)[O-])O</smiles> <smiles>C=1C=CC=C2NC(=C(C12)CC(=O)[O-])O</smiles> is an indol-3-yl carboxylic acid anion resulting from the deprotonation of the carboxy group of 2-hydroxy-(indol-3-yl)acetic acid. This is a very minor tautomer; the major tautomer is the corresponding oxindole. It is also related to or classified as indol-3-yl carboxylic acid anion .


The molecule <smiles>CCCCCC(O)CCCCCCCC(O)=O</smiles> <smiles>CCCCCC(O)CCCCCCCC(O)=O</smiles> is A hydroxy fatty acid that is myristic acid carrying a single hydroxy substituent at position 9. Its functional parent is tetradecanoic acid . It is a conjugate acid of 9-hydroxymyristate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy fatty acid .


The molecule <smiles>C[C@H](CCCCCCCCCCCCC/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](CCCCCCCCCCCCC/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#31. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC[As+](CC)(CC)CC</smiles> <smiles>CC[As+](CC)(CC)CC</smiles> is an arsonium ion consisting of four ethyl groups attached to a central arsonium. It is also related to or classified as arsonium ion .


The molecule <smiles>C1C[NH2+][Pt-]2([NH2+]1)[I][Pt-]1([NH2+]CC[NH2+]1)[I]2</smiles> <smiles>C1C[NH2+][Pt-]2([NH2+]1)[I][Pt-]1([NH2+]CC[NH2+]1)[I]2</smiles> is A platinum coordination entity consisting of two units of ethane-1,2-diamine co-ordinated via its amino groups to di-mu-iododiplatinum. It is also related to or classified as platinum coordination entity .


The molecule <smiles>C1(=CNC2=C1C=CC=C2)CC(C(=O)O)=N</smiles> <smiles>C1(=CNC2=C1C=CC=C2)CC(C(=O)O)=N</smiles> is A dehydroamino acid that is tryptophan in which the amino group has been oxidised to the corresponding imine. It has the role of bacterial metabolite . It is a conjugate acid of 2-imino-3-(indol-3-yl)propanoate .    It is also related to or classified as ketimine  . It is also related to or classified as dehydroamino acid , indoles , tryptophan derivative .


The molecule <smiles>C[C@H](CCCCCCCCCCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCCCC\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,17R)-17-hydroxyoctadec-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,17R)-17-hydroxyoctadec-2-enoic acid . It is a conjugate acid of ascr#31(1-) . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>O=C1N/C(/C(=O)NC1CC=2C=3C(NC2)=CC=CC3)=C/C=4NC=NC4</smiles> <smiles>O=C1N/C(/C(=O)NC1CC=2C=3C(NC2)=CC=CC3)=C/C=4NC=NC4</smiles> is Dehydrohistidyltryptophyldiketopiperazine. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1(=CNC2=C1C=CC=C2)C/C(=N\O)/S</smiles> <smiles>C1(=CNC2=C1C=CC=C2)C/C(=N\O)/S</smiles> is A thiohydroximic acid in which the C-substituent is specified as (3-indolyl)methyl (the E-geoisomer). It is a conjugate acid of (E)-2-(indol-3-yl)-1-thioacetohydroximate .  It is also related to or classified as thiohydroximic acid  . It is also related to or classified as indoles .


The molecule <smiles>Oc1cccc(c1)-c1cc(Cl)c(Cl)c(Cl)c1Cl</smiles> <smiles>Oc1cccc(c1)-c1cc(Cl)c(Cl)c(Cl)c1Cl</smiles> is an organochlorine compound formed formally by chlorination of biphenyl-3-ol at C-2', -3', -4' and -5'. Its functional parent is biphenyl-3-ol . It is also related to or classified as hydroxybiphenyls  . It is also related to or classified as tetrachlorobenzene  .


The molecule <smiles>C[C@H](CCCCCCCCCCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCCCC/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#31. It is also related to or classified as organic molecular entity .


The molecule <smiles>O1[C@]23[C@@]4(O)[C@@]([C@@]5([C@@](CC4)(CC6=C5NC7=C6C=8C[C@@]9([C@](C(OC9(C)C)(C)C)(C(=O)C8C=C7)[H])[H])[H])C)(CC[C@@]3(O[C@@H]([C@@H](O)[C@@]12[H])C(C)=C)[H])C</smiles> <smiles>O1[C@]23[C@@]4(O)[C@@]([C@@]5([C@@](CC4)(CC6=C5NC7=C6C=8C[C@@]9([C@](C(OC9(C)C)(C)C)(C(=O)C8C=C7)[H])[H])[H])C)(CC[C@@]3(O[C@@H]([C@@H](O)[C@@]12[H])C(C)=C)[H])C</smiles> is Lolitrem K. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCC(O)CCCCCCC(O)=O</smiles> <smiles>CCCCC(O)CCCCCCC(O)=O</smiles> is A hydroxy fatty acid comprising lauric acid carrying a single hydroxy substituent at position 8. Its functional parent is dodecanoic acid . It is a conjugate acid of 8-hydroxylaurate .  It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as hydroxy fatty acid .


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


The molecule <smiles>C1(=CNC2=C1C=CC=C2)C/C(=N\O)/[S-]</smiles> <smiles>C1(=CNC2=C1C=CC=C2)C/C(=N\O)/[S-]</smiles> is an organic sulfur anion obtained by deprotonation of the sulfanyl group of (E)-2-(indol-3-yl)-1-thioacetohydroximic acid; major species at pH 7.3. It is also related to or classified as organic sulfur anion .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCC(=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](CCCCCCCCCCCCCCC(=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#30-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>O=C(O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2C(C3=C[C@H](OC)[C@H]4[C@]5([C@]([C@@H]([C@@H](CCC=C(C)C)C)[C@H](C5)O[C@@H]6O[C@@H]([C@@H](O)[C@@H]([C@H]6O)O)COC(=O)C)(C)CC[C@]4([C@@H]3CC2)C)C)(C)C)OC1)C</smiles> <smiles>O=C(O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2C(C3=C[C@H](OC)[C@H]4[C@]5([C@]([C@@H]([C@@H](CCC=C(C)C)C)[C@H](C5)O[C@@H]6O[C@@H]([C@@H](O)[C@@H]([C@H]6O)O)COC(=O)C)(C)CC[C@]4([C@@H]3CC2)C)C)(C)C)OC1)C</smiles> is Hebevinoside V.  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .


The molecule <smiles>C1([C@]2(N(C([C@@H](N1)CCCNC(N)=[NH2+])=O)CCC2)[H])=O</smiles> <smiles>C1([C@]2(N(C([C@@H](N1)CCCNC(N)=[NH2+])=O)CCC2)[H])=O</smiles> is major microspecies at pH 7.3.    It is also related to or classified as dipeptide  .  It is also related to or classified as guanidinium ion  . It is also related to or classified as homodetic cyclic peptide , imidazoles , alpha-amino-acid cation , pyrrolopyrazine .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO)O)O)O)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO)O)O)O)O)O</smiles> is A glucopentaose consisting of five beta-D-glucosyl residues linked in a linear sequence. It has the role of epitope . It is also related to or classified as glucopentaose .


The molecule <smiles>ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(=O)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl</smiles> <smiles>ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(=O)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl</smiles> is an  organochlorine compound with insecticidal activity. It has the role of insecticide . It has the role of persistent organic pollutant . It is also related to or classified as organochlorine compound  . It is also related to or classified as cyclic ketone .


The molecule <smiles>CCCC(O)CCCCCCCC(O)=O</smiles> <smiles>CCCC(O)CCCCCCCC(O)=O</smiles> is A hydroxy fatty acid comprising lauric acid carrying a single hydroxy substituent at position 9. It has the role of plant metabolite . Its functional parent is dodecanoic acid . It is a conjugate acid of 9-hydroxylaurate .  It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as hydroxy fatty acid .


The molecule <smiles>[C@@]12(N3CC[C@H]1OC(/C(/CC(=C)[C@](C(OCC2=CC3)=O)(OC(=O)C)C)=C\C)=O)[H]</smiles> <smiles>[C@@]12(N3CC[C@H]1OC(/C(/CC(=C)[C@](C(OCC2=CC3)=O)(OC(=O)C)C)=C\C)=O)[H]</smiles> is A pyrrolizine alkaloid that is seneciphylline in which the hydroxy hydrogen has been replaced by an acetyl group. It has the role of Jacobaea metabolite . Its functional parent is seneciphylline .   It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotricyclic compound , pyrrolizine alkaloid , macrocyclic lactone , olefinic compound .


The molecule <smiles>Oc1ccccc1-c1cc(Cl)ccc1Cl</smiles> <smiles>Oc1ccccc1-c1cc(Cl)ccc1Cl</smiles> is 2',5'-Dichloro-2-biphenylol.  It is also related to or classified as dichlorobenzene  . It is also related to or classified as biphenyls .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCC(=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](CCCCCCCCCCCCCCC(=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#30. It is also related to or classified as organic molecular entity .


The molecule <smiles>[C@@]12([N+]3(CC[C@H]1OC(/C(/C[C@@H](C)[C@@](C(OCC2=CC3)=O)(CO)O)=C/C)=O)[O-])[H]</smiles> <smiles>[C@@]12([N+]3(CC[C@H]1OC(/C(/C[C@@H](C)[C@@](C(OCC2=CC3)=O)(CO)O)=C/C)=O)[O-])[H]</smiles> is A pyrrolizine alkaloid that is senecionane bearing two additional hydroxy substituents at positions 12 and 18, two additional oxo groups at positions 11 and 16 and an N-oxido substituent. It has the role of Jacobaea metabolite . Its functional parent is usaramine . It is also related to or classified as tertiary amine oxide  . It is also related to or classified as primary alcohol  . It is also related to or classified as diol  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as organic heterotricyclic compound , pyrrolizine alkaloid , macrocyclic lactone , olefinic compound .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCCCCCC(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 (16R)-16-hydroxymargaric 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 (16R)-16-hydroxymargaric acid . It is a conjugate acid of ascr#30(1-) . It is also related to or classified as monocarboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CC[C@@H](CCCC(C)C)C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CC[C@@H](CCCC(C)C)C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is the (R)-enantiomer of 4,8-dimethylnonanoyl-CoA. Major species at pH 7.3. It is also related to or classified as 4,8-dimethylnonanoyl-CoA(4-)  .


The molecule <smiles>O(C=1C(=C(CCCCCCCCCCCCCCC)C=CC1)C(O)=O)C(=O)C</smiles> <smiles>O(C=1C(=C(CCCCCCCCCCCCCCC)C=CC1)C(O)=O)C(=O)C</smiles> is 2-Acetoxy-6-pentadecylbenzoic acid.   It is also related to or classified as carboxylic ester  . It is also related to or classified as benzoic acids , salicylates .


The molecule <smiles>CCCCCCCCCCCCCCC(=O)C([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCC(=O)C([O-])=O</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of 2-oxohexadecanoic acid arising from the deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is hexadecanoate . It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>OC(=O)CCCCCCCC/C=C/C=1NC=C(C(=O)C1)C(=O)N</smiles> <smiles>OC(=O)CCCCCCCC/C=C/C=1NC=C(C(=O)C1)C(=O)N</smiles> is Himeic acid D. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#30. It is also related to or classified as organic molecular entity .


The molecule <smiles>CSCC1=NC2=C(NC1=O)[C@@H](C)C1(C(=O)N(C)C3=C1C=CC=C3)C1=C2C(=O)CC1</smiles> <smiles>CSCC1=NC2=C(NC1=O)[C@@H](C)C1(C(=O)N(C)C3=C1C=CC=C3)C1=C2C(=O)CC1</smiles> is an indole alkaloid with formula C22H21N3O3S. It is a natural product synthesized by an NRPS/PKS system in Streptomyces sp. B917 and exhibits antifungal properties. It has the role of bacterial metabolite .       It is also related to or classified as enone  . It is also related to or classified as methyl sulfide  . It is also related to or classified as indolones , spiro compound , organic heteropentacyclic compound , indole alkaloid , cyclic ketone , piperazinone , antibiotic antifungal agent .


The molecule <smiles>[C@@]12([N+]3(CC[C@H]1OC(/C(/CC(=C)[C@@](C(OCC2=CC3)=O)(C)O)=C/C)=O)[O-])[H]</smiles> <smiles>[C@@]12([N+]3(CC[C@H]1OC(/C(/CC(=C)[C@@](C(OCC2=CC3)=O)(C)O)=C/C)=O)[O-])[H]</smiles> is A pyrrolizine alkaloid that is 13,19-didehydrosenecionane carrying a hydroxy substituent at position 12, two oxo substituents at positions 11 and 16 and an N-oxido substituent. It has the role of Jacobaea metabolite . Its functional parent is spartioidine . It is also related to or classified as tertiary amine oxide  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as organic heterotricyclic compound , pyrrolizine alkaloid , macrocyclic lactone , olefinic compound .


The molecule <smiles>C[C@H](CCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCC\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,8R)-8-hydroxynon-2-enoic 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, and also synergises with ascr#2, ascr#4, and ascr#8 in male attraction. It has the role of pheromone . It has the role of Caenorhabditis elegans metabolite . Its functional parent is (2E,8R)-8-hydroxynon-2-enoic acid . It is a conjugate acid of ascr#3(1-) . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>CN(C[C@H]1CN=C(N1O)N)C</smiles> <smiles>CN(C[C@H]1CN=C(N1O)N)C</smiles> is biosynthetic precursor and degradation product of guanitoxin, missing the monomethyl phosphate. It is also related to or classified as organic molecular entity .


The molecule <smiles>S=C=NCCc1ccccc1</smiles> <smiles>S=C=NCCc1ccccc1</smiles> is an isothiocyanate having a phenethyl group attached to the nitrogen. It is a naturally occurring compound found in some cruciferous vegetables (e.g. watercress) and is known to possess anticancer properties. It has the role of metabolite . It has the role of EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor . It has the role of antineoplastic agent . It is also related to or classified as isothiocyanate  .


The molecule <smiles>C[C@H](CCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCC/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#3. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCN1CCN(CC2=CC=C(C=C2)C2=CC3=C(NC(C)C4=CC=CC=C4)N=CN=C3N2)CC1</smiles> <smiles>CCN1CCN(CC2=CC=C(C=C2)C2=CC3=C(NC(C)C4=CC=CC=C4)N=CN=C3N2)CC1</smiles> is A member of the class of pyrrolopyrimidines that is 7H-pyrrolo[2,3-d]pyrimidine substituted by (1-phenylethyl)amino and 4-[(4-ethylpiperazin-1-yl)methyl]phenyl groups at positions 4 and 6, respectively. It is also related to or classified as benzenes , pyrrolopyrimidine , N-alkylpiperazine , secondary amino compound .


The molecule <smiles>CN(C)\C=N\C1=C(C=NN1C1=CC(Cl)=C(F)C=C1)C#N</smiles> <smiles>CN(C)\C=N\C1=C(C=NN1C1=CC(Cl)=C(F)C=C1)C#N</smiles> is A member of the class of pyrazoles that is 1H-pyrazole substituted by 3-chloro-4-fluorophenyl, cyano, and N,N-dimethylimidoformamidyl groups at positions 1, 4, and 5, respectively. It is a highly isoform-specific inhibitor of Drosophila Aurora B kinase. It has the role of Aurora kinase inhibitor . It is also related to or classified as nitrile  .  It is also related to or classified as formamidines  .  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as pyrazoles , monochlorobenzenes .


The molecule <smiles>C[C@H](CCCCCCCCCCCC/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](CCCCCCCCCCCC/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#29-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C</smiles> <smiles>C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C</smiles> is 17beta-Hydroxy-17-methylandrost-4-ene-3,11-dione. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>[AsH]=[AsH]</smiles> <smiles>[AsH]=[AsH]</smiles> is an arsenic hydride that consists of two arsenic atoms joined by a double bond with each carrying a single hydrogen. It is also related to or classified as arsenic hydride , diarsenes .


The molecule <smiles>Cc1cc(O)c2ccccc2c1O</smiles> <smiles>Cc1cc(O)c2ccccc2c1O</smiles> is A naphthalene-1,4-diol having a methyl substituent at the 2-position. Its functional parent is naphthalene-1,4-diol .   It is also related to or classified as naphthohydroquinone  . It is also related to or classified as naphthalenediols , methylnaphthalenes .


The molecule <smiles>C[C@H](CCCCCCCCCCCC/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](CCCCCCCCCCCC/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#29. It is also related to or classified as organic molecular entity .


The molecule <smiles>NC(CC1=CC=C(Br)C=C1)C(O)=O</smiles> <smiles>NC(CC1=CC=C(Br)C=C1)C(O)=O</smiles> is A phenylalanine derivative that is phenylalanine substituted by a bromo group at position 4 of the phenyl ring. It is also related to or classified as phenylalanine derivative , bromobenzenes .


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)SC(=NO)CC=2C=CC=CC2</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)SC(=NO)CC=2C=CC=CC2</smiles> is A desulfoglucosinolic acid resulting from the formal condensation of the thiol group of N-hydroxy(phenyl)ethanethioamide with beta-D-glucopyranose. It is also related to or classified as desulfoglucosinolic acid  .


The molecule <smiles>C[C@H](CCCCCCCCCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCCC\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,16R)-16-hydroxyheptadec-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,16R)-16-hydroxyheptadec-2-enoic acid . It is a conjugate acid of ascr#29(1-) . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=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](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino oligosaccharide that is a hexadecasaccharide derivative comprising a linear tetrasaccharide of beta-D-mannose and three N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the N-acetyl-beta-D-glucosamine residues at the reduciong end and the one proximal to it are each linked (1->6) L-fucosyl residues, while to the beta-D-mannose residue of which are linked two N-acetyl-beta-D-glucosaminyl-(1->2)-[alpha-L-fucosyl-(1->3)]-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)]-alpha-D-mannosyl branched pentasaccharide units via (1->3) and (1->6) linkages. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>C1O[C@H]1c1ccccc1</smiles> <smiles>C1O[C@H]1c1ccccc1</smiles> is the (S)-enantiomer of styrene oxide. It is also related to or classified as styrene oxide  .


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\O)/CC=2C=CC=CC2</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\O)/CC=2C=CC=CC2</smiles> is A desulfoglucotropeolin in which the C=N double bond has Z configuration. It is also related to or classified as desulfoglucotropeolin  .


The molecule <smiles>C[C@H](CCCCCCCCCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCCC/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#29. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1C(C=C2[C@](C1)([C@@]3([C@@](CC2)([C@@]4([H])[C@@](CC3)(C)[C@H]([C@@H](C4)O)O)[H])[H])C)=O</smiles> <smiles>C1C(C=C2[C@](C1)([C@@]3([C@@](CC2)([C@@]4([H])[C@@](CC3)(C)[C@H]([C@@H](C4)O)O)[H])[H])C)=O</smiles> is A C19-steroid that is testosterone in which the hydrogen at the 16alpha position has been replaced by a hydroxy group. It has the role of androgen . Its functional parent is testosterone .  It is also related to or classified as 16alpha-hydroxy steroid  . It is also related to or classified as diol  . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as secondary alcohol  . It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as C19-steroid , androstanoid .


The molecule <smiles>[H]C(=O)C1=CC(=CC=C1)[N+]([O-])=O</smiles> <smiles>[H]C(=O)C1=CC(=CC=C1)[N+]([O-])=O</smiles> is A benzaldehyde carrying a nitro group at the 3-position. It is also related to or classified as benzaldehydes , C-nitro compound .


The molecule <smiles>[O-][N+]([O-])=O.[O-][N+]([O-])=O.C1C[NH2+][Pt-]2([NH2+]1)[I][Pt-]1([NH2+]CC[NH2+]1)[I]2</smiles> <smiles>[O-][N+]([O-])=O.[O-][N+]([O-])=O.C1C[NH2+][Pt-]2([NH2+]1)[I][Pt-]1([NH2+]CC[NH2+]1)[I]2</smiles> is an organic nitrate salt obtained by reaction of di-mu-iodobis(ethylenediamine)diplatinum(II) with two molar equivalents of nitric acid. It is also related to or classified as organic nitrate salt .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is an amino trisaccharide consisting of alpha-D-galactosyl, N-acetyl-beta-D-glucosaminyl and alpha-D-mannose residues joined in sequence by (1->3) and (1->2) glycosidic bonds. It is also related to or classified as alpha-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-D-Manp  . It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>[H][C@@]12[C@H]3CCN1CC=C2COC(=O)[C@@](O)(CO)C(=C)C\C(=C\C)C(=O)O3</smiles> <smiles>[H][C@@]12[C@H]3CCN1CC=C2COC(=O)[C@@](O)(CO)C(=C)C\C(=C\C)C(=O)O3</smiles> is A macrodiolide that is 13,19-didehydrosenecionan bearing two additional hydroxy substituents at positions 12 and 18 as well as two additional oxo groups at positions 11 and 16. It has the role of mutagen . It has the role of genotoxin . It has the role of carcinogenic agent . Its functional parent is senecionan . It is also related to or classified as macrodiolide , organic heterotricyclic compound , pyrrolizine alkaloid , olefinic compound .


The molecule <smiles>CC(CCCCCCCCCCCCCC(=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)OC4OC(C)C(O)CC4O</smiles> <smiles>CC(CCCCCCCCCCCCCC(=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)OC4OC(C)C(O)CC4O</smiles> is conjugate base of ascr#28-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>O1C(C=2C=C(OC)C(OC)=C(O)C2)=C(OC)C(=O)C3=C1C=C(O)C(OC)=C3O</smiles> <smiles>O1C(C=2C=C(OC)C(OC)=C(O)C2)=C(OC)C(=O)C3=C1C=C(O)C(OC)=C3O</smiles> is 5,7,3'-Trihydroxy-3,6,4',5'-tetramethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>N[C@H](C[13C](O)=O)[13C](O)=O</smiles> <smiles>N[C@H](C[13C](O)=O)[13C](O)=O</smiles> is the D-enantiomer of aspartic acid-1,4-(13)C2. It is also related to or classified as aspartic acid-1,4-(13)C2  .


The molecule <smiles>[C@@]12([N+]3(CC[C@H]1OC(/C(/CC(=C)[C@@](C(OCC2=CC3)=O)(CO)O)=C\C)=O)[O-])[H]</smiles> <smiles>[C@@]12([N+]3(CC[C@H]1OC(/C(/CC(=C)[C@@](C(OCC2=CC3)=O)(CO)O)=C\C)=O)[O-])[H]</smiles> is A pyrrolizine alkaloid that is 13,19-didehydrosenecionane bearing two additional hydroxy substituents at positions 12 and 18, two additional oxo groups at positions 11 and 16 and an N-oxido substituent. It has the role of Jacobaea metabolite . It has the role of mutagen . It has the role of genotoxin . It has the role of carcinogenic agent . It has the role of human xenobiotic metabolite . It has the role of rat metabolite . Its functional parent is riddelliine . It is also related to or classified as tertiary amine oxide  . It is also related to or classified as primary alcohol  . It is also related to or classified as diol  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as organic heterotricyclic compound , pyrrolizine alkaloid , macrocyclic lactone , olefinic compound .


The molecule <smiles>CC(CCCCCCCCCCCCCC(=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)OC4OC(C)C(O)CC4O</smiles> <smiles>CC(CCCCCCCCCCCCCC(=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)OC4OC(C)C(O)CC4O</smiles> is coA ester of ascr#28. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCC(=O)SCC\N=C(\CC\N=C(\C([H])(C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@]1([H])[C@@]([C@]([H])([C@]([H])(N2C=NC3=C(N)N=CN=C32)O1)O)([H])OP(O)(O)=O)O)/O)/[O-].[Li+]</smiles> <smiles>CCC(=O)SCC\N=C(\CC\N=C(\C([H])(C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@]1([H])[C@@]([C@]([H])([C@]([H])(N2C=NC3=C(N)N=CN=C32)O1)O)([H])OP(O)(O)=O)O)/O)/[O-].[Li+]</smiles> is n-propionyl-CoA lithium salt. Its functional parent is coenzyme A . It is also related to or classified as organic molecular entity .


The molecule <smiles>O1CC2C(C(C=3C(C2)=C(O)C=4OCOC4C3)C5=CC(OC)=C(O)C(OC)=C5)C1=O</smiles> <smiles>O1CC2C(C(C=3C(C2)=C(O)C=4OCOC4C3)C5=CC(OC)=C(O)C(OC)=C5)C1=O</smiles> is 4-Hydroxy-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one. It is also related to or classified as lactone  . It is also related to or classified as lignan  .


The molecule <smiles>CC(CCCCCCCCCCCCCC(O)=O)OC1OC(C)C(O)CC1O</smiles> <smiles>CC(CCCCCCCCCCCCCC(O)=O)OC1OC(C)C(O)CC1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (15R)-15-hydroxypalmitic 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 (15R)-15-hydroxypalmitic acid . It is a conjugate acid of ascr#28(1-) . It is also related to or classified as monocarboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>O1C2(C(C3(C(C(C(O)CC3O)(C)C)CC2)C)CC4=C1OC(CC4=O)C)C</smiles> <smiles>O1C2(C(C3(C(C(C(O)CC3O)(C)C)CC2)C)CC4=C1OC(CC4=O)C)C</smiles> is 3,5-Dihydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-en-16-one. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O=C1OC(C2=CN=CC=C2)=CC3=C1C[C@@H]4[C@@]5([C@H](C([C@@H](OC(=O)CC)CC5)(C)C)CC[C@]4(O3)C)C</smiles> <smiles>O=C1OC(C2=CN=CC=C2)=CC3=C1C[C@@H]4[C@@]5([C@H](C([C@@H](OC(=O)CC)CC5)(C)C)CC[C@]4(O3)C)C</smiles> is Pyripyropene F. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>N[C@@H](C[13C](O)=O)[13C](O)=O</smiles> <smiles>N[C@@H](C[13C](O)=O)[13C](O)=O</smiles> is the L-enantiomer of aspartic acid-1,4-(13)C2. It is also related to or classified as aspartic acid-1,4-(13)C2  .


The molecule <smiles>CC(CCCCCCCCCCCCCC([O-])=O)OC1OC(C)C(O)CC1O</smiles> <smiles>CC(CCCCCCCCCCCCCC([O-])=O)OC1OC(C)C(O)CC1O</smiles> is conjugate base of ascr#28. It is also related to or classified as organic molecular entity .


The molecule <smiles>B(F)(F)F.O(CC)CC</smiles> <smiles>B(F)(F)F.O(CC)CC</smiles> is Boron trifluoride etherate. It has the role of NMR chemical shift reference compound . It is also related to or classified as organoboron compound .


The molecule <smiles>CC(O)C(C)C(O)=O</smiles> <smiles>CC(O)C(C)C(O)=O</smiles> is A 3-hydroxy monocarboxylic acid that is butyric acid which is substituted by a methyl group and a hydroxy group at positions 2 and 3, respectively. Its functional parent is butyric acid . It is a conjugate acid of 2-methyl-3-hydroxybutyrate . It is also related to or classified as 3-hydroxy monocarboxylic acid .


The molecule <smiles>O=C1N/C(/C(=O)NC1C(C)C)=C\C=2N=CNC2C(C)(C)C=C</smiles> <smiles>O=C1N/C(/C(=O)NC1C(C)C)=C\C=2N=CNC2C(C)(C)C=C</smiles> is Aurantiamine. 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](CCCCCCCCCCC/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](CCCCCCCCCCC/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#27-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>[C@H](C1=CC=CC=C1)(CO)O</smiles> <smiles>[C@H](C1=CC=CC=C1)(CO)O</smiles> is (S)-styrene glycol. Its functional parent is (S)-styrene oxide . It is also related to or classified as ethanediol derivative  . It is also related to or classified as styrenes .


The molecule <smiles>OC1C2(C3C(C4C(C(CC4)C(C5OC(=O)C(=C(C5)CO)C)C)(CC3)C)CC=C2CC(OC6OC(C(O)C(O)C6O)COC7OC(C(O)C(O)C7O)CO)C1)C</smiles> <smiles>OC1C2(C3C(C4C(C(CC4)C(C5OC(=O)C(=C(C5)CO)C)C)(CC3)C)CC=C2CC(OC6OC(C(O)C(O)C6O)COC7OC(C(O)C(O)C7O)CO)C1)C</smiles> is 2-[1-[1-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(hydroxymethyl)-5-methyl-2,3-dihydropyran-6-one. It is also related to or classified as glycoside  . It is also related to or classified as withanolide .


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


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO</smiles> is 3,5-Dihydroxy-2-(4-hydroxyphenyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[O-]Cl(=O)=O</smiles> <smiles>[O-]Cl(=O)=O</smiles> is A monovalent inorganic anion obtained by deprotonation of chloric acid. It is also related to or classified as chlorine oxoanion , monovalent inorganic anion .


The molecule <smiles>C1([C@@H](NC([C@@H](N1)CCCNC(N)=[NH2+])=O)CC(C)C)=O</smiles> <smiles>C1([C@@H](NC([C@@H](N1)CCCNC(N)=[NH2+])=O)CC(C)C)=O</smiles> is major microspecies at pH 7.3.  It is also related to or classified as guanidinium ion  . It is also related to or classified as 2,5-diketopiperazines  . It is also related to or classified as dipeptide  . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>C[C@H](CCCCCCCCCCC/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](CCCCCCCCCCC/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#27. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]12C</smiles> <smiles>C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]12C</smiles> is 17beta-Hydroxy-17-methylandrosta-4,9(11)-dien-3-one. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>CN(C)C[C@H]1CN=C(N)N1</smiles> <smiles>CN(C)C[C@H]1CN=C(N)N1</smiles> is biosynthetic precursor and degradation product of guanitoxin, missing the N-oxide and the monomethyl phosphate. It is also related to or classified as organic molecular entity .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C3C(OC(=O)C=C3)=C2)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C3C(OC(=O)C=C3)=C2)CO</smiles> is 6-Methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>C[C@H](CCCCCCCCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCC\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,15R)-15-hydroxyhexadec-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,15R)-15-hydroxyhexadec-2-enoic acid . It is a conjugate acid of ascr#27(1-) . It is also related to or classified as (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>CCCCCCC[C@H](O)CC(O)=O</smiles> <smiles>CCCCCCC[C@H](O)CC(O)=O</smiles> is (S)-3-hydroxydecanoic acid. Its functional parent is decanoic acid . It is also related to or classified as 3-hydroxy monocarboxylic acid .


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 member of the class of resorcinols that is 16-(3,5-dihydroxyphenyl)hexadecanoic acid which carries cis double bonds at positions 10 and 14, a trans double bond at position 12, and an ethylidene group at position 2. It has the role of Penicillium metabolite . It is a conjugate acid of soppiline C(1-) . It is also related to or classified as polyketide  . It is also related to or classified as resorcinols , hydroxy monocarboxylic acid , olefinic compound .


The molecule <smiles>CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O</smiles> <smiles>CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O</smiles> is benzquinamide. It has the role of antipsychotic agent . It has the role of sedative . It has the role of H1-receptor antagonist . It has the role of muscarinic antagonist . It has the role of antiemetic . It is also related to or classified as monocarboxylic acid amide  .


The molecule <smiles>C[C@H](CCCCCCCCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCC/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#27. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12</smiles> <smiles>C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12</smiles> is 17beta-Hydroxy-7alpha-methylandrost-4-en-3-one. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


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


The molecule <smiles>CC(=O)N[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)C(O)=O</smiles> <smiles>CC(=O)N[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)C(O)=O</smiles> is A carbohydrate acid derivative comprising D-galactonic acid having the 2-hydroxy group replaced by acetamido. Its functional parent is D-galactonic acid . It is a conjugate acid of N-acetyl-D-galactosaminate . It is also related to or classified as monocarboxylic acid , carbohydrate acid derivative .


The molecule <smiles>S/1C2=C(N(C(C([H])([H])[H])([H])[H])\C1=C(\C(=O)C([H])([H])[H])/[H])C(=C(OC([H])([H])[H])C(=C2[H])[H])[H]</smiles> <smiles>S/1C2=C(N(C(C([H])([H])[H])([H])[H])\C1=C(\C(=O)C([H])([H])[H])/[H])C(=C(OC([H])([H])[H])C(=C2[H])[H])[H]</smiles> is tG003 is a pharmacological inhibitor known to target Cdc2 like kinases (CLKs) and dual-specificity tyrosine-regulated kinases (DYRKs). These kinases play a role in pre-mRNA splicing regulation and other cellular processes. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCC\C=C\CCCCCCCC(O)=O</smiles> <smiles>CCCCC\C=C\CCCCCCCC(O)=O</smiles> is A 9-pentadecenoic acid in which the double bond adopts trans-configuration. It is also related to or classified as 9-pentadecenoic acid  .


The molecule <smiles>O=C1[C@]2(NC=3C1=CC=CC3)C(C=CN4[C@@](C2)(C(=O)N5C(C4=O)=CCC5)[H])(C)C</smiles> <smiles>O=C1[C@]2(NC=3C1=CC=CC3)C(C=CN4[C@@](C2)(C(=O)N5C(C4=O)=CCC5)[H])(C)C</smiles> is (9S,11R)-12,12-dimethylspiro[1,7-diazatricyclo[7.5.0.03,7]tetradeca-3,13-diene-11,2'-1H-indole]-2,3',8-trione. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>C[C@H](CCCCCCCCCCCCC(=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](CCCCCCCCCCCCC(=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#26-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>C(C(O)=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C[C@H]1[C@@H](CC)O1</smiles> <smiles>C(C(O)=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C[C@H]1[C@@H](CC)O1</smiles> is A (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid with (19S,20R)-configuration. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is a conjugate acid of (4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-epoxydocosapentaenoate . It is also related to or classified as (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid  .


The molecule <smiles>C[C@H](CCCCCCCCCCCCC(=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](CCCCCCCCCCCCC(=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#26. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is an amino tetrasaccharide comprising alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine and alpha-D-mannose residues linked sequentially (1->3), (1->4) and (1->2). It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>CC(C)[C@@H](N(CCCN)C(=O)C1=CC=C(C)C=C1)C1=C(CC2=CC=CC=C2)C(=O)C2=C(O1)C=C(Cl)C=C2</smiles> <smiles>CC(C)[C@@H](N(CCCN)C(=O)C1=CC=C(C)C=C1)C1=C(CC2=CC=CC=C2)C(=O)C2=C(O1)C=C(Cl)C=C2</smiles> is A chromone that is 4H-chromen-4-one substituted by (1R)-1-[(3-aminopropyl)(4-methylbenzoyl)amino]-2-methylpropyl, benzyl, and chloro groups at positions 2, 3, and 7, respectively. It is a potent inhibitor of kinesin spindle protein (Ki = 0.1 nM) and exhibits antineoplastic activity. It has the role of antineoplastic agent . It has the role of microtubule-destabilising agent . It has the role of apoptosis inducer . It is also related to or classified as tertiary carboxamide  .    It is also related to or classified as organochlorine compound  . It is also related to or classified as benzamides , chromones , toluenes , primary amino compound , benzenes .


The molecule <smiles>C\C=C(/C)CCCCCCC\C=C/C=C/C=C\C[C@@H](O)CC(O)=O</smiles> <smiles>C\C=C(/C)CCCCCCC\C=C/C=C/C=C\C[C@@H](O)CC(O)=O</smiles> is A hydroxy monocarboxylic acid that is icosanoic acid carrying a hydroxy group at position 3R, methyl group at position 18, cis double bonds at positions 5 and 9, and trans double bonds at positions 7 and 18. It has the role of Penicillium metabolite . It is a conjugate acid of soppiline A(1-) .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy polyunsaturated fatty acid , hydroxy monocarboxylic acid .


The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C[C@H]1[C@@H](CC)O1</smiles> <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C[C@H]1[C@@H](CC)O1</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as docosanoid anion .


The molecule <smiles>C[C@H](CCCCCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCCCC(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 (14R)-14-hydroxypentadecanoic 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 (14R)-14-hydroxypentadecanoic acid . It is a conjugate acid of ascr#26(1-) . It is also related to or classified as monocarboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .


The molecule <smiles>NC(C[13C](O)=O)[13C](O)=O</smiles> <smiles>NC(C[13C](O)=O)[13C](O)=O</smiles> is A (13)C-modified compound that is apspartic acid in which the carbon atoms at postions 1 and 4 are present as their (13)C isotopes.  It is also related to or classified as aspartic acid  . It is also related to or classified as (13)C-modified compound .


The molecule <smiles>Oc1cccc(c1)-c1cc(Cl)ccc1Cl</smiles> <smiles>Oc1cccc(c1)-c1cc(Cl)ccc1Cl</smiles> is an member of the class of hydroxybiphenyls formed formally by chlorination of biphenyl-3-ol at C-2' and -5'. Its functional parent is biphenyl-3-ol . It is also related to or classified as dichlorobenzene  . It is also related to or classified as hydroxybiphenyls  .


The molecule <smiles>C(C(O)=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C[C@@H]1[C@H](CC)O1</smiles> <smiles>C(C(O)=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C[C@@H]1[C@H](CC)O1</smiles> is A (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid with (19R,20S)-configuration. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is a conjugate acid of (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoate . It is also related to or classified as (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid  .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3O[C@H]([C@H](O)CC3=C(O)C2)C4=CC=C(O)C=C4)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3O[C@H]([C@H](O)CC3=C(O)C2)C4=CC=C(O)C=C4)CO</smiles> is (2S,3R,4S,5S,6R)-2-[[(2S,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H](CCCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H](CCCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#26. It is also related to or classified as organic molecular entity .


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([O-])=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C[C@@H]1[C@H](CC)O1</smiles> <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C[C@@H]1[C@H](CC)O1</smiles> is A docosanoid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as docosanoid anion .


The molecule <smiles>C[C@H](CCCCCCCCCC/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](CCCCCCCCCC/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#25-CoA. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1CCC(=O)C1</smiles> is a cyclic ketone that consists of cyclopentane bearing a single oxo substituent. It has a role as a Maillard reaction product.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C\\COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)C</smiles> is trianion of 2-cis,6-trans-farnesyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a 2-cis,6-trans-farnesyl diphosphate.


The molecule <smiles>OCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> <smiles>OCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> is an organophosphate oxoanion arising from deprotonation of both phosphate OH groups of D-fructose 6-phosphate. 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>C[C@@H](NCCS(O)(=O)=O)C(O)=O</smiles> <smiles>C[C@@H](NCCS(O)(=O)=O)C(O)=O</smiles> is A derivative of L-alanine having a 2-sulfoethyl group attached to the alpha-nitrogen. Its functional parent is taurine . It is a conjugate acid of tauropinate(1-) . It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as organosulfonic acid  . It is also related to or classified as D-alanine derivative .


The molecule <smiles>O[C@@H]1[C@@H](OC(=C)C(O)=O)C=C[C@@H]([C@H]1C(O)=O)C(=O)CCC(O)=O</smiles> <smiles>O[C@@H]1[C@@H](OC(=C)C(O)=O)C=C[C@@H]([C@H]1C(O)=O)C(=O)CCC(O)=O</smiles> is (1R,2S,5S,6S)-2-(3-carboxypropanoyl)-5-[(1-carboxyvinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylic acid. It has the role of Escherichia coli metabolite . It is a conjugate acid of (1R,2S,5S,6S)-2-(3-carboxylatopropanoyl)-5-[(1-carboxylatovinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylate . It is also related to or classified as tricarboxylic acid .


The molecule <smiles>C(CCC(O)=O)/C=C\C/C=C\C=C\[C@H](C[C@@H]1[C@H](CCCCC)O1)OO</smiles> <smiles>C(CCC(O)=O)/C=C\C/C=C\C=C\[C@H](C[C@@H]1[C@H](CCCCC)O1)OO</smiles> is A hydroperoxy fatty acid that is (14R,15S)-epoxy-(5Z,8Z,10E)-icosatrienoic acid in which the hydroperoxy group is located at position 12S. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It is a conjugate acid of (12S)-hydroperoxy-(14R,15S)-epoxy-(5Z,8Z,10E)-icosatrienoate . It is also related to or classified as hydroperoxy(epoxy)icosatrienoic acid .


The molecule <smiles>CCCCCC1=C(C(=CC(=C1)O)O)C(=O)O</smiles> is a member of the class of benzoic acids that is salicylic acid in which the hydrogens ortho- and para- to the carboxy group are replaced by a pentyl and a hydroxy group, respectively. It has a role as a metabolite. It is a monocarboxylic acid, a member of benzoic acids, a member of resorcinols and a polyketide. It derives from an olivetol. It is a conjugate acid of an olivetolate.


The molecule <smiles>CCCCCN(C)N=O</smiles> is a nitrosamine that has methyl and pentyl substituents. It is a potent oesophageal carcinogen. It has a role as a carcinogenic agent.


The molecule <smiles>COc1cc(O)ccc1C(=O)CC(=O)c1ccc([O-])cc1</smiles> <smiles>COc1cc(O)ccc1C(=O)CC(=O)c1ccc([O-])cc1</smiles> is A phenolate anion that is the conjugate base of 2'-O-methyllicodione, obtained by deprotonation of the phenolic hydroxy group at position 4; major species at pH 7.3. It is also related to or classified as phenolate anion .


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O</smiles> is A bile acid anion that is the conjugate base of 3alpha,7alpha,12beta-trihydroxy-5beta-cholanic acid, obtained by deprotonation of the carboxy group. It has the role of human metabolite . It is also related to or classified as bile acid anion .


The molecule <smiles>BrC1=C(O)C(O)=C(Br)C2=C1OC=3C(O)=C(C4=CC(Br)=C(O)C(=C4)Br)C(=C(C23)OC(=O)C)OC(=O)C</smiles> <smiles>BrC1=C(O)C(O)=C(Br)C2=C1OC=3C(O)=C(C4=CC(Br)=C(O)C(=C4)Br)C(=C(C23)OC(=O)C)OC(=O)C</smiles> is Boletopsin 14. It is also related to or classified as organobromine compound  . It is also related to or classified as dibenzofurans .


The molecule <smiles>C[C@@H]1CCC(=C(C)C)[C@H]([C@]1(C)CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCC=O</smiles> is a triterpenoid and aldehyde that is 3-cyclohexylpropanal in which the cyclohexyl group is substituted by methyl groups at positions 2 and 3, by an (E,E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl group at position 2, and by a propan-2-ylidene group at position 6 (the 1S,2R,3R-enantiomer). It is a triterpenoid and an aldehyde.


The molecule <smiles>C(CS)C(C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion of homocysteine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It has a role as a human metabolite, an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a tautomer of a homocysteine.


The molecule <smiles>CCC[C@@H]1[C@H]2[C@](C(=O)O2)(NC1=O)[C@H](C(C)C)O</smiles> is a beta-lactone proteasome inhibitor derived from lactacystin. It has a role as a proteasome inhibitor. It is a beta-lactone and a lactam. It derives from a lactacystin.


The molecule <smiles>CC1(CC1(C)C(=O)O)C(=O)NC2=CC(=CC(=C2)Cl)Cl</smiles> is a monocarboxylic acid that is cyclopropanecarboxylic acid substituted by methyl groups at positions 1 and 2 and a 3,5-dichlorophenylcarbamoyl group at position 2. It is an anilide, a dichlorobenzene, a member of cyclopropanes and a monocarboxylic acid. It derives from a cyclopropanecarboxylic acid.


The molecule <smiles>CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O</smiles> is a semi-synthetic parenteral cephalosporin with a tetrazolyl moiety that confers beta-lactamase resistance. It has a role as an antibacterial drug.


The molecule <smiles>CCC(=O)/C=C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)[O-])O)O</smiles> is an icosanoid anion resulting from the removal of a proton from the carboxy group of 18-oxoresolvin E1; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is an icosanoid anion, a hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an oxo fatty acid anion. It is a conjugate base of a 18-oxoresolvin E1.


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino hexasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at position 6 by an alpha-D-Man residue and at position 3 by a alpha-D-Man-(1->2)-alpha-D-Man group. It is also related to or classified as glucosamine oligosaccharide , amino sugar , amino hexasaccharide .


The molecule <smiles>C(CCC(O)=O)[C@@H](/C=C/C=C\C/C=C\C[C@@H]1[C@H](CCCCC)O1)OO</smiles> <smiles>C(CCC(O)=O)[C@@H](/C=C/C=C\C/C=C\C[C@@H]1[C@H](CCCCC)O1)OO</smiles> is A hydroperoxy fatty acid that is (14R,15S)-epoxy-(6E,8Z,11Z)-icosatrienoic acid in which the hydroperoxy group is located at position 5S. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It is a conjugate acid of (5S)-hydroperoxy-(14R,15S)-epoxy-(6E,8Z,11Z)-icosatrienoate . It is also related to or classified as hydroperoxy(epoxy)icosatrienoic acid .


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O</smiles> is conjugate base of 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid; major species at pH 7.3. It is also related to or classified as bile acid anion .


The molecule <smiles>C1CO[C@H]2[C@@H]1[C@H](CO2)OC(=O)CO</smiles> is a furofuran that is (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-ol in which the hydroxyl hydrogen is replaced by a glycolate group. It is a furofuran, a cyclic acetal and a glycolate ester.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C(C#N)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a glutathione conjugate that is the S-cyano(indol-3-yl)methyl derivative of glutathione. It has a role as a metabolite. It is a member of indoles, a nitrile and a glutathione conjugate. It derives from an indole-3-acetonitrile. It is a conjugate acid of a gammaGluCys(IAN)Gly(1-).


The molecule <smiles>C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCCCCCCCCCC</smiles> <smiles>C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCCCCCCCCCC</smiles> is A fatty acid-taurine conjugate derived from icosanoic acid. It has the role of mouse metabolite . Its functional parent is icosanoic acid . It is a conjugate acid of N-icosanoyltaurine(1-) . It is also related to or classified as fatty acid-taurine conjugate  .


The molecule <smiles>C(CCCCCCC/C=C\C([C@H]1[C@H](CCCCC)O1)O)(=O)O</smiles> <smiles>C(CCCCCCC/C=C\C([C@H]1[C@H](CCCCC)O1)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 the role of human xenobiotic metabolite . It is a conjugate acid of 11-hydroxy-(12S,13S)-epoxy-(9Z)-octadecenoate(1-) .     It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy fatty acid , monounsaturated fatty acid , octadecanoid , epoxy fatty acid .


The molecule <smiles>[H][C@]12C[C@H](O)C(C)=C(CC[C@]3(C)CC[C@H](O)C(=C)[C@@]3([H])C1)C2(C)C</smiles> <smiles>[H][C@]12C[C@H](O)C(C)=C(CC[C@]3(C)CC[C@H](O)C(=C)[C@@]3([H])C1)C2(C)C</smiles> is A taxane diterpenoid that is taxane which contains double bounds at the 4-20 and 11-12 positions and which is substituted by hydroxy groups at the 5alpha and 13alpha positions. It has the role of metabolite . It is also related to or classified as diol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as taxane diterpenoid .


The molecule <smiles>C1C[NH2+]C[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4</smiles> is an organic cation that is the conjugate acid of paroxetine, arising from protonation of the piperidine nitrogen. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a paroxetine.


The molecule <smiles>CO[C@@H]1CO[C@@H]([C@@H]([C@H]1N)N)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@H](C[C@H](O3)CN)O)N)N)N</smiles> is an aminoglycoside antibiotic that is part of an antimicrobial complex consisting of factors 1,2,3,5 from a soil isolate named Streptomyces hofunensis. It has a role as an antimicrobial drug and a bacterial metabolite. It is an amino cyclitol glycoside and an aminoglycoside antibiotic.


The molecule <smiles>CCOP(=S)(OCC)OP(=S)(OCC)OCC</smiles> is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a dithiodiphosphoric acid.


The molecule <smiles>CC[C@@H]1[C@H](/C=C/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](/C=C/C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)[NH+](C)C)O)C)C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)OC)OC</smiles> is a mycinamicin cation that is the conjugate acid of mycinamicin IV, obtained by protnation of the tertiary amino group.


The molecule <smiles>COc1cc2CC[NH2+][C@@H](Cc3ccc(O)cc3)c2cc1O</smiles> <smiles>COc1cc2CC[NH2+][C@@H](Cc3ccc(O)cc3)c2cc1O</smiles> is conjugate acid of (S)-coclaurine arising from protonation of the isoquinoline nitrogen. It is a conjugate acid of (S)-coclaurine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O</smiles> is A bile acid anion that is the conjugate base of cholic acid. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as cholanic acid anion , bile acid anion .


The molecule <smiles>O[C@@H]1C[C@H]2[C@]([C@@H]3C([C@H]4[C@]([C@@H](/C=C\CC(=C)C(C)C)CC4)(C)CC3)=CC2)(CO)CC1</smiles> <smiles>O[C@@H]1C[C@H]2[C@]([C@@H]3C([C@H]4[C@]([C@@H](/C=C\CC(=C)C(C)C)CC4)(C)CC3)=CC2)(CO)CC1</smiles> is Abscisterol F. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a trans-3-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid. It is a trans-3-enoyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA(4-).


The molecule <smiles>CCCCCC/C=C\\CCCCCCCCCCCCC#C[C@H](C(=O)O)OS(=O)(=O)[O-]</smiles> is a organosulfate oxoanion that is the monoanion obtained by the deprotonation of the sulfate function of callysponginol sulfonic acid A. It is a conjugate base of a callysponginol sulfonic acid A.


The molecule <smiles>C(CCC(O)=O)/C=C\C/C=C\C=C\[C@H](C[C@H]1[C@@H](CCCCC)O1)OO</smiles> <smiles>C(CCC(O)=O)/C=C\C/C=C\C=C\[C@H](C[C@H]1[C@@H](CCCCC)O1)OO</smiles> is A hydroperoxy fatty acid that is (14S,15R)-epoxy-(5Z,8Z,10E)-icosatrienoic acid in which the hydroperoxy group is located at position 12S. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It is a conjugate acid of (12S)-hydroperoxy-(14S,15R)-epoxy-(5Z,8Z,10E)-icosatrienoate . It is also related to or classified as hydroperoxy(epoxy)icosatrienoic acid .


The molecule <smiles>[H][C@@](C)(CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> <smiles>[H][C@@](C)(CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> is A cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid and coenzyme A. It has the role of bile acid metabolite . It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid . It is also related to or classified as cholestanoyl-CoA .