The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]1O[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1[NH3+]</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]1O[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1[NH3+]</smiles> is an organic cation obtained by protonation of the four amino groups of ribostamycin; major species at pH 7.3. It is a conjugate acid of ribostamycin . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CC([NH3+])CC([NH3+])C([O-])=O</smiles> <smiles>CC([NH3+])CC([NH3+])C([O-])=O</smiles> is conjugate acid of 2,4-diaminopentanoic acid having both nitrogens protonated and an anionic carboxy group. It is a conjugate acid of 2,4-diaminopentanoic acid . It is also related to or classified as amino-acid cation .


The molecule <smiles>[O-][H]</smiles> <smiles>[O-][H]</smiles> is hydroxide. It has the role of mouse metabolite . It is also related to or classified as oxygen hydride .


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


The molecule <smiles>CC1=C(C(C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(CC4=CC=CC=C4)C5=CC=CC=C5</smiles> is a carboxylic ester resulting from the formal condensation of the carboxy group of 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid with the hydroxy group of 2-[benzyl(phenyl)amino]ethanol. It is a C-nitro compound, a carboxylic ester, a tertiary amino compound and a dihydropyridine.


The molecule <smiles>C(OC(CCCCCCCC/C=C\CCCCCC)=O)C(COC(CCCCCCCC/C=C\CCCCCC)=O)O</smiles> <smiles>C(OC(CCCCCCCC/C=C\CCCCCC)=O)C(COC(CCCCCCCC/C=C\CCCCCC)=O)O</smiles> is 1,3-di-(10Z-heptadecenoyl)-glycerol. It is also related to or classified as di(10Z)-heptadecenoylglycerol  . It is also related to or classified as 1,3-diglyceride  . It is also related to or classified as diacylglycerol 34:2  .


The molecule <smiles>C[C@](O)(CC(O)=O)C(O)=O</smiles> <smiles>C[C@](O)(CC(O)=O)C(O)=O</smiles> is the L-enantiomer of citramalic acid. It has the role of plant metabolite . It is a conjugate acid of L-citramalate(2-) . It is also related to or classified as citramalic acid  .


The molecule <smiles>P1(O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC=4C(=NC=NC43)N)COP(=O)(O[C@H]5[C@@H](O[C@@H]([C@H]5O)CO1)N6C=NC=7C(NC(=NC76)N)=O)O)(=O)O</smiles> <smiles>P1(O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC=4C(=NC=NC43)N)COP(=O)(O[C@H]5[C@@H](O[C@@H]([C@H]5O)CO1)N6C=NC=7C(NC(=NC76)N)=O)O)(=O)O</smiles> is A cyclic purine dinucleotide that consists of AMP and GMP units cyclised via 3',5'- and 2',5'-linkages respectively. Its functional parent is Gp[2'-5']Ap[3'] . It is a conjugate acid of 2'-3'-cGAMP(2-) . It is also related to or classified as cyclic purine dinucleotide , guanyl ribonucleotide , adenyl ribonucleotide .


The molecule <smiles>C[C@H]1C[C@@H](C(=O)[C@@H](C1)[C@@H](CC2CC(=O)NC(=O)C2)O)C</smiles> is a dicarboximide that is 4-(2-hydroxyethyl)piperidine-2,6-dione in which one of the hydrogens attached to the carbon bearing the hydroxy group is replaced by a 3,5-dimethyl-2-oxocyclohexyl group. It is an antibiotic produced by the bacterium Streptomyces griseus. It has a role as a bacterial metabolite, a protein synthesis inhibitor, a neuroprotective agent and an anticoronaviral agent. It is a member of piperidones, a piperidine antibiotic, an antibiotic fungicide, a dicarboximide, a secondary alcohol and a cyclic ketone. It derives from a piperidine-2,6-dione.


The molecule <smiles>CCCCCCCCCCCCCC\C=C/OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCC\C=C/OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkenyl and acyl groups are specified as (1Z)-hexadecenyl and linoleoyl respectively. It has the role of mouse metabolite . Its functional parent is linoleic acid . It is also related to or classified as 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>O=C1O[C@H]2C=CC(=O)O[C@H]2C=3C1=C(O)C=C(O)C3C</smiles> <smiles>O=C1O[C@H]2C=CC(=O)O[C@H]2C=3C1=C(O)C=C(O)C3C</smiles> is 7, 9-dihydroxy-10-methyl-2H, 4aH, 6H, 10bH-pyrano[5,6-c][2]ben-zopyran-2, 6-dione. It is also related to or classified as hydroxybenzoic acid .


The molecule <smiles>CCCCCCCCCCCCCC(=O)NCC(=O)O</smiles> is an N-acylglycine in which the acyl group is specified as myristoyl (tetradecanoyl). It has a role as a human urinary metabolite and a human blood serum metabolite. It is a N-acylglycine and a fatty amide. It derives from a tetradecanoic acid. It is a conjugate acid of a N-myristoylglycinate.


The molecule <smiles>O=C(CCCCCCCCCCC)CCCC(O)=O</smiles> <smiles>O=C(CCCCCCCCCCC)CCCC(O)=O</smiles> is 5-keto palmitic acid. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is tetraanion of icosanoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as 3-substituted propionyl-CoA(4-)  . It is also related to or classified as saturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .


The molecule <smiles>Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl</smiles> <smiles>Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl</smiles> is A sulfone that is diphenylsulfone in which one of the phenyl groups is substituted by chlorine at position 4, while the other is substituted by a chlorine at positions 2, 4, and 5. It is also related to or classified as trichlorobenzene  . It is also related to or classified as sulfone  . It is also related to or classified as organochlorine acaricide , monochlorobenzenes .


The molecule <smiles>CCCCCC(O)C=CC(O)=O</smiles> <smiles>CCCCCC(O)C=CC(O)=O</smiles> is A medium-chain fatty acid that is non-2-enoic acid substituted at position 4 by a hydroxy group.    It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as hydroxy fatty acid , olefinic fatty acid , straight-chain fatty acid .


The molecule <smiles>CCCCCC(/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 15-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoic acid. It is a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a (5Z,8Z,11Z,13E)-15-HETE. It is a conjugate acid of a 15-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl-CoA(4-).


The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A cellobiose with beta configuration at the reducing-end glucose residue. It has the role of epitope . It is also related to or classified as cellobiose  .


The molecule <smiles>P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(=O)(OCC[NH3+])[O-]</smiles> <smiles>P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(=O)(OCC[NH3+])[O-]</smiles> is A 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alkenyl and acyl groups are specified as (1Z)-hexadecenyl and linoleoyl respectively. It is also related to or classified as 1-O-(1Z-hexadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion  . It is also related to or classified as 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion  .


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


The molecule <smiles>NC(=O)NC(O)C(O)=O</smiles> <smiles>NC(=O)NC(O)C(O)=O</smiles> is ureidoglycolic acid. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is glycolic acid . It is also related to or classified as ureidocarboxylic acid .


The molecule <smiles>CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)[O-])O)O</smiles> is a hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of mevinic acid. The major species at pH 7.3. It is a conjugate base of a mevinic acid.


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


The molecule <smiles>N[C@H](CCO)C(O)=O</smiles> <smiles>N[C@H](CCO)C(O)=O</smiles> is the D-enantiomer of homoserine. It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as homoserine  .


The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 4,4,4-trifluoro-N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=C(C=C(C=C1)/C=C/C(=O)NC2=CC=CC=C2C(=O)O)OC</smiles> is an amidobenzoic acid that is anthranilic acid in which one of the anilino hydrogens is replaced by a 3,4-dimethoxycinnamoyl group. It has a role as an anti-asthmatic drug, a nephroprotective agent, an anti-allergic agent, a calcium channel blocker, an antineoplastic agent, an aryl hydrocarbon receptor agonist and a hepatoprotective agent. It is a member of cinnamamides, a dimethoxybenzene, an amidobenzoic acid and a secondary carboxamide. It derives from an anthranilic acid.


The molecule <smiles>C([NH+](C)C)CCC[C@@H](C([O-])=O)[NH3+]</smiles> <smiles>C([NH+](C)C)CCC[C@@H](C([O-])=O)[NH3+]</smiles> is major microspecies at pH 7.3. It is a conjugate acid of N(6),N(6)-dimethyl-L-lysine . It is also related to or classified as polar amino acid zwitterion  .


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)C(C)C</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)C(C)C</smiles> is 5beta-cholestane-3alpha,7alpha,12alpha,24-tetrol. It has the role of bile acid metabolite . It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as 12alpha-hydroxy steroid , 24-hydroxy steroid .


The molecule <smiles>N[C@@H](CSCC=C)C(O)=O</smiles> <smiles>N[C@@H](CSCC=C)C(O)=O</smiles> is an S-hydrocarbyl-L-cysteine that is L-cysteine in which the  hydrogen attached to the sulphur is replaced by a prop-2-enyl group. It commonly occurs in garlic and has been found to exhibit antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as S-hydrocarbyl-L-cysteine .


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


The molecule <smiles>C(C(CO)OP(=O)([O-])[O-])O</smiles> is dianion of glycerol 2-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a glycerol 2-phosphate.


The molecule <smiles>CC1(C)[C@@H](\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1</smiles> <smiles>CC1(C)[C@@H](\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1</smiles> is gamma-cyhalothrin. It has the role of pyrethroid ester insecticide . It is also related to or classified as cyhalothrin  .


The molecule <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)CCC[C@@]21COC3=O</smiles> <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)CCC[C@@]21COC3=O</smiles> is A  C20-gibberellin with a heteropentacyclic skeleton that incorporates a lactone moiety. It has the role of plant metabolite . It is a conjugate acid of gibberellin A44(1-) .  It is also related to or classified as lactone  . It is also related to or classified as C20-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>C[C@@H]1[C@H](C(=O)[C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O</smiles> is a doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of dTDP-3-dehydro-6-deoxy-alpha-D-glucose. It is a conjugate base of a dTDP-3-dehydro-6-deoxy-alpha-D-glucose.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)C</smiles> is 1-cyclohexyl-3-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=CCSC[C@@H](C([O-])=O)[NH3+]</smiles> <smiles>C=CCSC[C@@H](C([O-])=O)[NH3+]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of S-allylcysteine. Major species at pH 7.3. It has the role of metabolite . It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>OC(CCC([O-])=O)C=C(O)C([O-])=O</smiles> <smiles>OC(CCC([O-])=O)C=C(O)C([O-])=O</smiles> is dicarboxylate anion of 2,4-dihydroxyhept-2-enedioic acid. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>CC/C=C/CC/C=C/C=C/CCCCCCCC(=O)[O-]</smiles> is any octadecatrienoate having double bonds at positions 9, 11 and 15. It is a conjugate base of a 9,11,15-octadecatrienoic acid.


The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=C)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=C)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having a 4-O-allyl-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>CC(C)C[C@@H](N)C(O)=O</smiles> <smiles>CC(C)C[C@@H](N)C(O)=O</smiles> is the D-enantiomer of leucine. It has the role of Saccharomyces cerevisiae metabolite . It has the role of bacterial metabolite . It is a conjugate acid of D-leucinate . It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as leucine  .


The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)[O-])O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH+](C)C)O</smiles> is a zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of aclacinomycin T. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antimicrobial agent and an antineoplastic agent. It is a conjugate base of an aclacinomycin T(1+). It is a tautomer of an aclacinomycin T.


The molecule <smiles>OCC1(O)O[C@@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>OCC1(O)O[C@@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion that is the dianion of L-tagatofuranose 6-phosphate arising from deprotonation of both OH groups of the phosphate. It has the role of bacterial metabolite . It is also related to or classified as organophosphate oxoanion .


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


The molecule <smiles>C(C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CC(O[C@@H](COP(=O)(OCCN)O)CO/C=C\CCCCCCCCCCCCCC)=O</smiles> <smiles>C(C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CC(O[C@@H](COP(=O)(OCCN)O)CO/C=C\CCCCCCCCCCCCCC)=O</smiles> is A 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkenyl and acyl groups are specified as (1Z)-hexadecenyl and arachidonoyl respectively. It has the role of mouse metabolite . Its functional parent is arachidonic acid . It is also related to or classified as 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>OCNC(O)=O</smiles> <smiles>OCNC(O)=O</smiles> is (hydroxymethyl)carbamic acid. Its functional parent is carbamic acid . It is also related to or classified as amino acid .


The molecule <smiles>C[N+](C)(C)[C@@H](CCC1=NC=C(N1)C[C@@H](C(=O)O)N)C(=O)N</smiles> is a quaternary ammonium ion that is the derivative of L-histidine having a 4-amino-4-oxo-3-(trimethylammonio)butyl group at the 2-position of the imidazole ring. It is a tautomer of a diphthamide zwitterion.


The molecule <smiles>OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A D-mannopyranose in which the anomeric centre has beta configuration. It has the role of epitope . It is also related to or classified as D-mannopyranose  .


The molecule <smiles>OC(=O)c1ccc(C(O)=O)c(c1)C(O)=O</smiles> <smiles>OC(=O)c1ccc(C(O)=O)c(c1)C(O)=O</smiles> is benzene substituted at the 1,2, and 4 positions by carboxy groups. It is also related to or classified as tricarboxylic acid .


The molecule <smiles>C1[C@@H](N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion arising from deprotonation of both carboxylic acid groups of (6S)-5-formyltetrahydrofolic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (6S)-5-formyltetrahydrofolic acid.


The molecule <smiles>C(C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CC(O[C@@H](COP(=O)(OCC[NH3+])[O-])CO/C=C\CCCCCCCCCCCCCC)=O</smiles> <smiles>C(C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CC(O[C@@H](COP(=O)(OCC[NH3+])[O-])CO/C=C\CCCCCCCCCCCCCC)=O</smiles> is A 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl groups are specified as (1Z-hexadecenyl) and arachidonoyl respectively. It is also related to or classified as 1-O-(1Z-hexadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion  . It is also related to or classified as 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion  .


The molecule <smiles>CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1</smiles> <smiles>CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1</smiles> is A carboxylic ester obtained by formal condensation between 2-(4-chlorophenyl)-3-methylbutyric acid and cyano(3-phenoxyphenyl)methanol. It has the role of pyrethroid ester insecticide . It has the role of pyrethroid ester acaricide . Its functional parent is 2-(4-chlorophenyl)-3-methylbutyric acid . It is also related to or classified as carboxylic ester  . It is also related to or classified as aromatic ether , monochlorobenzenes .


The molecule <smiles>O=C1O[C@@H]2C3=C(O[C@@H]4[C@H]2[C@H](CO4)C)[C@@H]5[C@@]67C=8C(C(=O)OC6)=C(O)C=C(C8C([C@H]([C@@]5(C=9C3=C1C(O)=CC9C)OC)[C@@H]7OC(=O)C)=O)C</smiles> <smiles>O=C1O[C@@H]2C3=C(O[C@@H]4[C@H]2[C@H](CO4)C)[C@@H]5[C@@]67C=8C(C(=O)OC6)=C(O)C=C(C8C([C@H]([C@@]5(C=9C3=C1C(O)=CC9C)OC)[C@@H]7OC(=O)C)=O)C</smiles> is Talaroketal B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)O)C</smiles> is a steroid glucuronide anion that is the conjugate base of hyocholic acid 6-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid functions; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a dicarboxylic acid dianion. It is a conjugate base of a hyocholic acid 6-O-(beta-D-glucuronide).


The molecule <smiles>Cn1cncc1C[C@H](N)C(O)=O</smiles> <smiles>Cn1cncc1C[C@H](N)C(O)=O</smiles> is A L-histidine derivative that is L-histidine substituted by a methyl group at position 3 on the imidazole ring. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-histidine derivative .


The molecule <smiles>CCOC(=O)C1=CC=C(C=C1)OS(=O)(=O)O</smiles> is a benzoate ester that is ethyl 4-hydroxybenzoate in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate, a benzoate ester and an ethyl ester. It derives from a 4-hydroxybenzoic acid. It is a conjugate acid of an ethyl 4-hydroxybenzoate sulfate(1-).


The molecule <smiles>CCOC(=O)CC1=CSC(=N1)SCC(=O)NC2=C(C3=C(S2)CCC3)C(=O)N</smiles> <smiles>CCOC(=O)CC1=CSC(=N1)SCC(=O)NC2=C(C3=C(S2)CCC3)C(=O)N</smiles> is 2-[2-[[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]thio]-4-thiazolyl]acetic acid ethyl ester. It is also related to or classified as thiophenes , aromatic amide .


The molecule <smiles>CC(=O)[C@@H](C1=CC=CC=C1)O</smiles> is a 1-hydroxy-1-phenylpropan-2-one that has (R)-configuration. It is used as a precursor for the production of ephedrine and pseudoephedrine. It has a role as a Saccharomyces cerevisiae metabolite. It is an enantiomer of a (S)-phenylacetylcarbinol.


The molecule <smiles>P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCC)OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(=O)(OCCN)O</smiles> <smiles>P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCC)OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(=O)(OCCN)O</smiles> is A 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z)-hexadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It has the role of mouse metabolite . Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is also related to or classified as 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC2=CC=C(C=C2)Cl)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 4-O-(4-chlorobenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.


The molecule <smiles>CSCCCCCCC[C@@H](C(=O)[O-])N(O)O</smiles> is an N,N-dihydroxy-L-polyhomomethioninate that is the conjugate base of N,N-dihydroxy-L-pentahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N,N-dihydroxy-L-polyhomomethioninate and a N,N-dihydroxypentahomomethioninate. It is a conjugate base of a N,N-dihydroxy-L-pentahomomethionine.


The molecule <smiles>NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O</smiles> <smiles>NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O</smiles> is A homocarnosine that has S configuration. It has the role of human metabolite . It is also related to or classified as homocarnosine  . It is also related to or classified as dipeptide  . It is also related to or classified as N-acyl-L-alpha-amino acid , L-histidine derivative .


The molecule <smiles>C/C=C(\\C)/C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O)[O-]</smiles> is a pyrrolizine that is the N-oxido derivative of symphytine. Isolated from extracts of comfrey root. It has a role as a metabolite. It is a member of pyrrolizines, a but-2-enoate ester and a tertiary amine oxide. It derives from a symphytine.


The molecule <smiles>O=C1N[C@H](CC(C)C)C(=C1C(=O)C)O</smiles> <smiles>O=C1N[C@H](CC(C)C)C(=C1C(=O)C)O</smiles> is Mutanocyclin. It is also related to or classified as enol  . It is also related to or classified as enone  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O</smiles> is an inositol phosphomannosylinositol phosphophytoceramide(2-) having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C18 phytosphingosine base, with no hydroxylation of the C26 very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t18:0/26:0).


The molecule <smiles>C1=CC=C(C(=C1)NC(=O)COC(=O)C2=CC=CC=N2)OC(F)F</smiles> <smiles>C1=CC=C(C(=C1)NC(=O)COC(=O)C2=CC=CC=N2)OC(F)F</smiles> is 2-pyridinecarboxylic acid [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] ester. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)CCC[C@@]21OC3=O</smiles> <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)CCC[C@@]21OC3=O</smiles> is A C19-gibberellin that is a pentacyclic diterpenoid responsible for promoting growth and development. Initially identified in Gibberella fujikuroi, it differs from gibberellin A1 in lacking an OH group at C-2 (gibbane numbering). It has the role of mouse metabolite . It has the role of plant metabolite . It is a conjugate acid of gibberellin A20(1-) .  It is also related to or classified as lactone  . It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>C1C/C(=C/C(=O)C(=O)O)/C=C[C@@H]1O</smiles> is a 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvic acid having 1Z,4R stereochemistry. It has a role as a bacterial metabolite. It is a conjugate acid of a 3-[(1Z,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvate.


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C</smiles> is 5beta-cholestane-3alpha,7alpha,24-triol. It has the role of bile acid metabolite . It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as 24-hydroxy steroid .


The molecule <smiles>[C@@H](OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(CO/C=C\CCCCCCCCCCCCCC)COP(OCC[NH3+])(=O)[O-]</smiles> <smiles>[C@@H](OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(CO/C=C\CCCCCCCCCCCCCC)COP(OCC[NH3+])(=O)[O-]</smiles> is A 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is also related to or classified as 1-O-(1Z-hexadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion  . It is also related to or classified as 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion  .


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


The molecule <smiles>C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> is a CDP-glycerol that is 2,3-bis-(O-phytanyl)-sn-glycerol (archaeol) having a CDP moiety attached at position 1. It is a member of CDP-glycerols and an ether lipid. It derives from a 2,3-di-O-phytanyl-sn-glycerol. It is a conjugate acid of a CDP-2,3-bis-(O-phytanyl)-sn-glycerol(2-).


The molecule <smiles>O1[C@@H](CCC=2C1=CC(O)=CC2O)C3=CC(OC)=C(OC)C=C3</smiles> <smiles>O1[C@@H](CCC=2C1=CC(O)=CC2O)C3=CC(OC)=C(OC)C=C3</smiles> is Diffutidin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=O</smiles> is A very long-chain fatty acid that is hexacosanoic (cerotic) acid substituted at position 2 by a hydroxy group. Its functional parent is hexacosanoic acid . It is a conjugate acid of 2-hydroxyhexacosanoate . It is also related to or classified as 2-hydroxy fatty acid  . It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C(O)=O</smiles> <smiles>OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C(O)=O</smiles> is A disaccharide formed between beta-D-galactose and D-gluconic acid. It has the role of antioxidant . Its functional parent is lactose . It is a conjugate acid of lactobionate . It is also related to or classified as disaccharide  .


The molecule <smiles>[H+].[H+].COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O.COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O.[O-]S(=O)(=O)[O-]</smiles> is a organic sulfate salt obtained from guanethidine and sulfuric acid in a 2:1 ratio. It has a role as an antimalarial. It contains a quinine and a quinine(1+).


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)CO</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)CO</smiles> is 5beta-cholestane-3alpha,7alpha,24,26-tetrol. It has the role of bile acid metabolite . It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as 26-hydroxy steroid , 24-hydroxy steroid .


The molecule <smiles>C1=C(C=C2[O+]=C(C(=CC2=C1[O-])O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3O)O)O)CO)C4=CC(=C(O)C(=C4)OC)OC)[O-]</smiles> <smiles>C1=C(C=C2[O+]=C(C(=CC2=C1[O-])O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3O)O)O)CO)C4=CC(=C(O)C(=C4)OC)OC)[O-]</smiles> is major microspecies at pH 7.3. Its functional parent is malvidin(1-) . It is also related to or classified as oxonium betaine .


The molecule <smiles>[C@@](C1=CN=CN=C1)(O)(C=2C=CC=CC2)C=3C=CC(=CC3Cl)Cl</smiles> <smiles>[C@@](C1=CN=CN=C1)(O)(C=2C=CC=CC2)C=3C=CC(=CC3Cl)Cl</smiles> is A (2,4-dichlorophenyl)(phenyl)pyrimidin-5-ylmethanol that has S configuration. It is also related to or classified as (2,4-dichlorophenyl)(phenyl)pyrimidin-5-ylmethanol  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(CO)O)O</smiles> is a 1-acyl-sn-glycero-3-phosphoglycerol in which the acyl group is specified as palmitoyl (hexadecanoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a 1-palmitoyl-sn-glycero-3-phosphoglycerol(1-).


The molecule <smiles>S1CC(NC1=S)C(O)=O</smiles> <smiles>S1CC(NC1=S)C(O)=O</smiles> is 2-Thioxothiazolidine-4-carboxylic acid. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCN(CCCNC1=C(C(=O)C1=O)N2CCC(CC2)C(=O)OCC)C3=CC=CC=C3</smiles> <smiles>CCN(CCCNC1=C(C(=O)C1=O)N2CCC(CC2)C(=O)OCC)C3=CC=CC=C3</smiles> is 1-[2-[3-(N-ethylanilino)propylamino]-3,4-dioxo-1-cyclobutenyl]-4-piperidinecarboxylic acid ethyl ester.  It is also related to or classified as carboxylic acid  . It is also related to or classified as piperidines .


The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@@](C1)(C[C@@]2(C)O)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@H](CC[C@@]31OC2=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@@]12CC[C@]3([H])[C@@](C1)(C[C@@]2(C)O)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@H](CC[C@@]31OC2=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is gibberellin A2 O-beta-D-glucoside. Its functional parent is gibberellin A2 . It is also related to or classified as beta-D-glucoside  .


The molecule <smiles>CC1=CCC2(CC1)C(=C)CCCC2(C)C</smiles> <smiles>CC1=CCC2(CC1)C(=C)CCCC2(C)C</smiles> is A carbobicyclic compound and sesquiterpene that is spiro[5.5]undec-2-ene which is substituted by a methylidene group at position 11 and by methyl groups at positions 3, 7 and 7. It is also related to or classified as sesquiterpene  . It is also related to or classified as carbobicyclic compound .


The molecule <smiles>C1=C(OC(=C1)C=O)C=O</smiles> is a member of the class of furans carrying two formyl substituents at positions 2 and 5. It is a member of furans, an arenecarbaldehyde and a dialdehyde.


The molecule <smiles>COc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1[O-]</smiles> <smiles>COc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1[O-]</smiles> is conjugate base of kaempferide arising from selective deprotonation of the 3-hydroxy group. It is also related to or classified as flavonol oxoanion  .


The molecule <smiles>[C@](C1=CN=CN=C1)(O)(C=2C=CC=CC2)C=3C=CC(=CC3Cl)Cl</smiles> <smiles>[C@](C1=CN=CN=C1)(O)(C=2C=CC=CC2)C=3C=CC(=CC3Cl)Cl</smiles> is A (2,4-dichlorophenyl)(phenyl)pyrimidin-5-ylmethanol that has R configuration. It is also related to or classified as (2,4-dichlorophenyl)(phenyl)pyrimidin-5-ylmethanol  .


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


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


The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C[NH3+])O)O)[NH3+])[NH3+]</smiles> is an organic cation obtained by protonation of the primary amino groups of 3''-deamino-3''-hydroxykanamycin B. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 3''-deamino-3''-hydroxykanamycin B.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(O)C=3OC(=C(O)C(=O)C3C(O)=C2)C4=CC(OC)=C(O)C=C4)COC(=O)C</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(O)C=3OC(=C(O)C(=O)C3C(O)=C2)C4=CC(OC)=C(O)C=C4)COC(=O)C</smiles> is Haploside A. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


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


The molecule <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C=O)C(O)=O</smiles> <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C=O)C(O)=O</smiles> is A C20-gibberellin. It has the role of plant metabolite . It is a conjugate acid of gibberellin A19(2-) . It is also related to or classified as C20-gibberellin , dicarboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as octadecanoyl; major species at pH 7.3. It is an inositol phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 36:0(1-). It derives from a N-octodecanoylsphinganine.


The molecule <smiles>Nc1nc(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(N)c(=O)[nH]1</smiles> <smiles>Nc1nc(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(N)c(=O)[nH]1</smiles> is the dianion formed by removal of two protons from the phosphate group of 2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate. It is also related to or classified as N-glycosyl compound  . It is also related to or classified as ribose monophosphate , pyrimidone , aminopyrimidine , organophosphate oxoanion .


The molecule <smiles>COc1ccc2C3COc4cc(O)ccc4C3Oc2c1</smiles> <smiles>COc1ccc2C3COc4cc(O)ccc4C3Oc2c1</smiles> is A member of the class of pterocarpans that is 3-hydroxyptercarpan with a methoxy substituent at position 9. It has the role of phytoalexin . It is also related to or classified as pterocarpans  .


The molecule <smiles>[H]C(=O)C(=C)C1CC=C(C)C1(C)C</smiles> <smiles>[H]C(=O)C(=C)C1CC=C(C)C1(C)C</smiles> is 2-(2,2,3-trimethylcyclopent-3-enyl)acrylaldehyde. Its functional parent is acrolein . Its functional parent is alpha-campholenaldehyde . It is also related to or classified as enal  .


The molecule <smiles>O=C(N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)[C@H]1N=C(C2=C(O)C=CC=C2)OC1)/C=C\CCCCCCCCCCCCC</smiles> <smiles>O=C(N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)[C@H]1N=C(C2=C(O)C=CC=C2)OC1)/C=C\CCCCCCCCCCCCC</smiles> is Nocardichelin A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(C1=CN=CN=C1)(O)(C=2C=CC=CC2)C=3C=CC(=CC3Cl)Cl</smiles> <smiles>C(C1=CN=CN=C1)(O)(C=2C=CC=CC2)C=3C=CC(=CC3Cl)Cl</smiles> is A member of the class of pyrimidines that is methanol in which the hydrogens of the methyl group have been replaced by pyrimidin-5-yl, phenyl, and 2,4-dichlorophenyl groups, respectively. It is also related to or classified as dichlorobenzene  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as aromatic alcohol  . It is also related to or classified as pyrimidines .


The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 1-(4-fluorophenyl)-3-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=CCSC[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of S-allylcysteine. Major species at pH 7.3. It has a role as a metabolite. It is a tautomer of a S-allylcysteine.


The molecule <smiles>O=C1C2=C(OC)C3=C(C4=C(O)C(=C(CC(=O)C)C=C4C[C@H]3O)C(=O)O)C(=C2C(=O)C=5C1=C(O)C=CC5)O</smiles> <smiles>O=C1C2=C(OC)C3=C(C4=C(O)C(=C(CC(=O)C)C=C4C[C@H]3O)C(=O)O)C(=C2C(=O)C=5C1=C(O)C=CC5)O</smiles> is Hexaricin H. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O</smiles> <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O</smiles> is A C19-gibberellin, initially identified in Gibberella fujikuroi. It has the role of plant metabolite . It is a conjugate acid of gibberellin A1(1-) .  It is also related to or classified as lactone  . It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>C1=CC=C(C=C1)N2C(=CC=N2)NS(=O)(=O)C3=CC=C(C=C3)N</smiles> is a sulfonamide that is sulfanilamide in which the sulfonamide nitrogen is substituted by a 1-phenyl-1H-pyrazol-5-yl group. It is a selective inhibitor of cytochrome P450 (CYP) 2C9 isozyme, and antibacterial agent. It has a role as an antibacterial drug, an EC 1.14.13.181 (13-deoxydaunorubicin hydroxylase) inhibitor, an EC 1.14.13.67 (quinine 3-monooxygenase) inhibitor and a P450 inhibitor. It is a substituted aniline, a sulfonamide, a member of pyrazoles, a primary amino compound and a sulfonamide antibiotic.


The molecule <smiles>CC(C)[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O</smiles> <smiles>CC(C)[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O</smiles> is A glutamyl-L-amino acid that is the N-(L-gamma-glutamyl) derivative of L-leucine. It has the role of human metabolite . It is a conjugate acid of gamma-Glu-Val(1-) . It is also related to or classified as glutamyl-L-amino acid .


The molecule <smiles>CCN(CC)C(C)CN1C2=CC=CC=C2SC3=CC=CC=C31.Cl</smiles> is the monohydrochloride salt of profenamine. An antimuscarinic, it is used for the symptomatic treatment of Parkinson's disease. It has a role as an adrenergic antagonist, a histamine antagonist, an antiparkinson drug and a muscarinic antagonist. It contains a profenamine.


The molecule <smiles>O=c1[nH]c2[nH]ncc2c(=O)[nH]1</smiles> <smiles>O=c1[nH]c2[nH]ncc2c(=O)[nH]1</smiles> is A  pyrazolopyrimidine that is 4,5,6,7-tetrahydro-H-pyrazolo[3,4-d]pyrimidine substituted by oxo groups at positions 4 and 6. It has the role of EC 1.17.3.2 (xanthine oxidase) inhibitor . It has the role of drug metabolite . It is also related to or classified as pyrazolopyrimidine .


The molecule <smiles>C1=CC=C(C(=C1)C2=NN=C(O2)NC(=O)C3=CN=CC=C3)Cl</smiles> <smiles>C1=CC=C(C(=C1)C2=NN=C(O2)NC(=O)C3=CN=CC=C3)Cl</smiles> is N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>OCCCCCC(C)C</smiles> <smiles>OCCCCCC(C)C</smiles> is A primary alcohol that is heptane which is substituted by a methyl group at position 6 and a hydroxy group at position 1. It has the role of mammalian metabolite .  It is also related to or classified as primary alcohol  . It is also related to or classified as volatile organic compound .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1(C=CC2=C(O1)C=CC3=C2NC(=O)[C@@]3(C[C@H]4C(=O)N5CCC[C@H]5C(=O)N4)C(C)(C)C=C)C</smiles> is a notoamide that is 7,7-dimethyl-1,7-dihydropyrano[2,3-g]indol-2(3H)-one which is substituted at position 3 by 3-methylbut-1-en-3-yl and [(3S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-3-yl]methyl groups (the all-S stereoisomer). Isolated from a mussel-derived Aspergillus species. It has a role as an antifouling biocide, an Aspergillus metabolite and a mycotoxin. It is a dipeptide, an indole alkaloid, a pyrrolopyrazine, a notoamide and an organic heterotricyclic compound.


The molecule <smiles>O=C(OC1=C(OC)C(OC)=CC=C1C=C(C)C)C</smiles> <smiles>O=C(OC1=C(OC)C(OC)=CC=C1C=C(C)C)C</smiles> is Trichorin B. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>C(=O)([C@H](CCC(=O)N[C@@H](C(C)C)C(=O)[O-])[NH3+])[O-]</smiles> <smiles>C(=O)([C@H](CCC(=O)N[C@@H](C(C)C)C(=O)[O-])[NH3+])[O-]</smiles> is A peptide anion that is the conjugate base of gamma-Glu-Val, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as peptide anion .


The molecule <smiles>C1=CC=C2C(=C1)C3=CC=CC4=C3C5=C(C=CC=C25)C=C4</smiles> is an ortho- and peri-fused polycyclic arene consisting of five fused benzene rings. It is listed as a Group 3 carcinogen by the IARC. It has a role as a mutagen and a carcinogenic agent.


The molecule <smiles>C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a member of phytosterols, a 3beta-sterol and a 3beta-hydroxy-Delta(5)-steroid. It has a role as a mouse metabolite. It derives from a hydride of a campestane.


The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1OC(CC1C2OOC(CCCCCCCC(OC)=O)C=C2)C(OO)CC</smiles> <smiles>O1OC(CC1C2OOC(CCCCCCCC(OC)=O)C=C2)C(OO)CC</smiles> is methyl 9,12,13,15-bisepidioxy-16-hydroperoxy-10-octadecenoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\CC(C)(C)O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\CC(C)(C)O</smiles> is the carotenol formed by demethylation of the carotenoid ether spheroidene. It is also related to or classified as carotenol .


The molecule <smiles>C(=C\\NC(=O)N)\\C(=O)O</smiles> is the (Z)-3-ureido derivative of acrylic acid. It derives from an acrylic acid. It is a conjugate acid of a ureidoacrylate.


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


The molecule <smiles>OC1O[C@H](COP([O-])([O-])=O)C(O)C(O)C1O</smiles> <smiles>OC1O[C@H](COP([O-])([O-])=O)C(O)C(O)C1O</smiles> is the organophosphate oxoanion formed from D-hexopyranose 6-phosphate by loss of two protons from the phosphate group; principal species at pH 7.3. It is also related to or classified as D-hexose 6-phosphate(2-) .


The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)NCC(O)=O</smiles> <smiles>CC[C@H](C)[C@H](N)C(=O)NCC(O)=O</smiles> is A dipeptide formed from L-isoleucine and glycine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N</smiles> is a tetracyclic antibacterial agent derived from neomycin, being a glycoside ester of neamine and neobiosamine B. It has a role as an antibacterial drug, an allergen and an Escherichia coli metabolite. It is a conjugate base of a framycetin(6+).


The molecule <smiles>N[C@@H](CCCCNC(N)=N)C(O)=O</smiles> <smiles>N[C@@H](CCCCNC(N)=N)C(O)=O</smiles> is an L-lysine derivative that is the L-enantiomer of homoarginine. It has the role of biomarker . It has the role of EC 3.1.3.1 (alkaline phosphatase) inhibitor . It has the role of xenobiotic metabolite . It has the role of human metabolite . It has the role of rat metabolite . It is also related to or classified as homoarginine , L-lysine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>OC(=O)\C=C/C=C(C(O)=O)C(O)=O</smiles> <smiles>OC(=O)\C=C/C=C(C(O)=O)C(O)=O</smiles> is 2-carboxy-cis,cis-muconic acid. It is a conjugate acid of 2-carboxylato-cis,cis-muconate(3-) . It is also related to or classified as tricarboxylic acid .


The molecule <smiles>C(C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)N)CN=C(N)N</smiles> is a tripeptide composed of two L-glutamic acid and one L-arginine residues joined in sequence. It derives from a L-glutamic acid and a L-arginine.


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


The molecule <smiles>[NH3+][C@H](C(=O)NCC(=O)[O-])[C@@H](C)CC</smiles> <smiles>[NH3+][C@H](C(=O)NCC(=O)[O-])[C@@H](C)CC</smiles> is A dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ile-Gly. Major species at pH 7.3. It has the role of metabolite . It is also related to or classified as dipeptide zwitterion  .


The molecule <smiles>COc1ccccc1[N+]([O-])=O</smiles> <smiles>COc1ccccc1[N+]([O-])=O</smiles> is A member of the class of 2-nitroanisoles that is anisole in which one of the hydrogens ortho to the methoxy group is replaced by a nitro group. It has the role of carcinogenic agent . It is also related to or classified as 2-nitroanisoles  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCC(=O)O[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)COC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\CC</smiles> is a galactoglycerolipid that consists of 1,2-diacyl-sn-glycerol having (7Z,10Z,13Z)-hexadecatrienoyl and (7Z,10Z)-hexadecadienoyl as the acyl groups and a beta-D-galactopyranosyl residue attached at position 3. It has been found in Daphnia pulex and exhibits cytotoxic activity. It has a role as a Daphnia pulex metabolite and an antineoplastic agent. It is a monosaccharide derivative and a beta-D-galactopyranosyl diglyceride.


The molecule <smiles>CCOc1ccc(cc1)C(C)(C)COCc1cccc(Oc2ccccc2)c1</smiles> <smiles>CCOc1ccc(cc1)C(C)(C)COCc1cccc(Oc2ccccc2)c1</smiles> is an aromatic ether that is the 3-phenoxybenzyl ether of 2-(4-ethoxyphenyl)-2-methylpropan-1-ol. It has the role of pyrethroid ether insecticide . Its functional parent is 2-(4-ethoxyphenyl)-2-methylpropan-1-ol . It is also related to or classified as aromatic ether .


The molecule <smiles>O1C=2C(=C(O)C(OC)=C(O)C2OC(=O)/C(/C)=C/C)C(=O)C(OC)=C1C3=CC=CC=C3</smiles> <smiles>O1C=2C(=C(O)C(OC)=C(O)C2OC(=O)/C(/C)=C/C)C(=O)C(OC)=C1C3=CC=CC=C3</smiles> is (2E)-5,7-Dihydroxy-3,6-dimethoxy-4-oxo-2-phenyl-4H-1-benzopyran-8-yl ester 2-methyl-2-butenoic acid. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


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


The molecule <smiles>CC(CCO)CCC=C(C)C</smiles> <smiles>CC(CCO)CCC=C(C)C</smiles> is A monoterpenoid that is oct-6-ene substituted by a hydroxy group at position 1 and methyl groups at positions 3 and 7. It has the role of plant metabolite . It is also related to or classified as monoterpenoid .


The molecule <smiles>CC1=C2[C@@H](C[C@H]3[C@]4([C@H](C[C@@H]([C@@]35[C@@H]2O5)OC(=O)C)C(C=C[C@H]4OC(=O)C)(C)C)C)OC1=O</smiles> is an abietane diterpenoid that is ent-abieta-2(3),13(15)-diene-16,12-olide substituted by beta-acetoxy groups at positions 1 and 7 and a beta-epoxy group across positions 8 and 14. Isolated from the leaves of Gelonium aequoreum, it exhibits moderate cytotoxicity against lung (A549), breast (MDAMB-231 and MCF7), and liver (HepG2) cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, an abietane diterpenoid, an acetate ester, an epoxide and an organic heteropentacyclic compound.


The molecule <smiles>Cl[C@@H]1C([C@@H]([C@](O)(C)CC1)C[C@@]23OC([C@@H](O)C=C2C(=O)C4=C(C3=O)C=C(O)C=C4O)(C)C)(C)C</smiles> <smiles>Cl[C@@H]1C([C@@H]([C@](O)(C)CC1)C[C@@]23OC([C@@H](O)C=C2C(=O)C4=C(C3=O)C=C(O)C=C4O)(C)C)(C)C</smiles> is 3-hydroxy-10a-(3-chloro-6-hydroxy-2,2,6-trimethylcyclohexylmethyl)-6,8-dihydroxy-2,2-dimethyl-3,10a-dihydro-2H-benzo[g]chromene-5,10-dione (MDN-0170). It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a disaccharide derivative that is beta-lactose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a glycoside, a C-nitro compound and a disaccharide derivative. It derives from a beta-lactose and a 4-nitrophenol.


The molecule <smiles>[As](=O)(CCCCCCCCCCCCCCC(O)=O)(C)C</smiles> <smiles>[As](=O)(CCCCCCCCCCCCCCC(O)=O)(C)C</smiles> is 15-dimethylarsinoyl pentadecanoic acid. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>[C@H]12O[C@H]([C@@H]([C@@H]1OP(OC2)(=O)O)OC(=O)CCC)N3C=NC=4C(=NC=NC34)NC(=O)CCC</smiles> <smiles>[C@H]12O[C@H]([C@@H]([C@@H]1OP(OC2)(=O)O)OC(=O)CCC)N3C=NC=4C(=NC=NC34)NC(=O)CCC</smiles> is A 3',5'-cyclic purine nucleotide that is the 2'-butanoate ester and 6-N-butanoyl derivative of 3',5'-cyclic AMP. It has the role of vasodilator agent . It has the role of cardiotonic drug . It has the role of agonist . Its functional parent is 3',5'-cyclic AMP .   It is also related to or classified as butyrate ester  . It is also related to or classified as 3',5'-cyclic purine nucleotide , butanamides .


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


The molecule <smiles>C[C@@H](C[C@H](C=C(C)C)OC)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C</smiles> is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-7,24-diene substituted by a beta-hydroxy group at position 3 and a methoxy group at position 23. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is an ether, a tirucallane triterpenoid and a secondary alcohol.


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


The molecule <smiles>C1=CC=C(C(=C1)C2C(C(=S)NC(=C2C#N)N)C(=O)N)F</smiles> <smiles>C1=CC=C(C(=C1)C2C(C(=S)NC(=C2C#N)N)C(=O)N)F</smiles> is 6-amino-5-cyano-4-(2-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carboxamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>COC(=O)[C-]1C(=O)c2c(C)c3C=C4C(C=C)=C(C)C5=[N+]4[Mg--]46n3c2C1=C1[C@@H](CCC([O-])=O)[C@H](C)C(C=c2c(C)c(C=C)c(=C5)n42)=[N+]61</smiles> <smiles>COC(=O)[C-]1C(=O)c2c(C)c3C=C4C(C=C)=C(C)C5=[N+]4[Mg--]46n3c2C1=C1[C@@H](CCC([O-])=O)[C@H](C)C(C=c2c(C)c(C=C)c(=C5)n42)=[N+]61</smiles> is A cyclic tetrapyrrole anion that is the conjugate base of divinyl chlorophyllide a, arising from deprotonation of the carboxy group and formation of a carbide ion. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>C(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)C(COC(CCCCCCCCCCCCCCC)=O)O</smiles> <smiles>C(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)C(COC(CCCCCCCCCCCCCCC)=O)O</smiles> is A 1,3-diglyceride in which the acyl groups at positions 1 and 3 are specified as palmitoyl (hexadecanoyl) and linoleoyl respectively. Its functional parent is hexadecanoic acid . Its functional parent is linoleic acid . It is also related to or classified as 1,3-diglyceride  . It is also related to or classified as diacylglycerol 34:2  .


The molecule <smiles>CC(=O)C1=CC(C)=C(O)C=C1</smiles> <smiles>CC(=O)C1=CC(C)=C(O)C=C1</smiles> is A monohydroxyacetophenone that is acetophenone carrying methyl and hydroxy groups at positions 3 and 4, respectively. It has the role of insect attractant . It has the role of volatile oil component . Its functional parent is acetophenone . It is also related to or classified as hydroxytoluene  .  It is also related to or classified as phenols  . It is also related to or classified as monohydroxyacetophenone .


The molecule <smiles>CCCCNC(=O)[C@H](CO)NC(=O)[C@@H](C1=CC=CC=C1)O</smiles> is a L-serine derivative obtained by formal condensation between N-butyl-L-serinamide and (R)-2-hydroxy-2-phenylacetic acid. It is a secondary alcohol, a monocarboxylic acid amide and a L-serine derivative.


The molecule <smiles>S(OC1=CC2=C(C(OC(CCCC(=O)CCCC=C2)C)=O)C(O)=C1)(O)(=O)=O</smiles> <smiles>S(OC1=CC2=C(C(OC(CCCC(=O)CCCC=C2)C)=O)C(O)=C1)(O)(=O)=O</smiles> is Zearalenone 4-sulfate. It is also related to or classified as macrolide  . It is also related to or classified as resorcinols .


The molecule <smiles>C\C(=C/C(O)=O)C(O)=O</smiles> <smiles>C\C(=C/C(O)=O)C(O)=O</smiles> is A dicarboxylic acid consisting of fumaric acid having a methyl substituent at the 2-position. It has the role of plant metabolite . It has the role of human metabolite . Its functional parent is fumaric acid . It is a conjugate acid of mesaconate(2-) . It is also related to or classified as dicarboxylic fatty acid , dicarboxylic acid .


The molecule <smiles>OC(Cc1ccc(O)cc1)C(O)=O</smiles> <smiles>OC(Cc1ccc(O)cc1)C(O)=O</smiles> is A 2-hydroxy carboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group. It has the role of bacterial metabolite . It has the role of human metabolite . Its functional parent is rac-lactic acid . It is a conjugate acid of 3-(4-hydroxyphenyl)lactate . It is also related to or classified as phenols  . It is also related to or classified as 2-hydroxy carboxylic acid  .


The molecule <smiles>C1[C@@H]([C@H](C(=O)O1)O)O</smiles> is a butan-4-olide that is dihydrofuran-2-one substituted at C-3 and C-4 by hydroxy groups (the 3R,4S-diastereomer). It has a role as a metabolite. It is a butan-4-olide and a diol. It is an enantiomer of a D-threonolactone.


The molecule <smiles>C1=C(C=C2[O+]=C(C(=CC2=C1[O-])O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3O)O)O)CO)C4=CC(=C(O)C(=C4)O)O)[O-]</smiles> <smiles>C1=C(C=C2[O+]=C(C(=CC2=C1[O-])O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3O)O)O)CO)C4=CC(=C(O)C(=C4)O)O)[O-]</smiles> is major microspecies at pH 7.3. Its functional parent is delphinidin(1-) . It is also related to or classified as anthocyanin cation  .


The molecule <smiles>C1=C(C=C2[O+]=C(C(=CC2=C1[O-])O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3O)O)O)CO)C4=CC(=C(O)C=C4)OC)O</smiles> <smiles>C1=C(C=C2[O+]=C(C(=CC2=C1[O-])O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3O)O)O)CO)C4=CC(=C(O)C=C4)OC)O</smiles> is major microspecies at pH 7.3. Its functional parent is peonidin(1-) . It is also related to or classified as oxonium betaine .


The molecule <smiles>Cl[H]</smiles> <smiles>Cl[H]</smiles> is A mononuclear parent hydride consisting of covalently bonded hydrogen and chlorine atoms. It has the role of mouse metabolite . It is a conjugate acid of chloride .  It is also related to or classified as hydrogen halide  . It is also related to or classified as gas molecular entity , chlorine molecular entity , mononuclear parent hydride .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> is an ADP-aldose in which the aldose component is specified as D-galactopyranose. It is also related to or classified as ADP-aldose  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO)O)NC(=O)C)CO)O)CO)CO)O)O</smiles> is a linear amino pentasaccharide comprising N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues linked in a (2->3), (1->4), (1->3), (1->3) sequence. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C[C@H](CCO)CCC=C(C)C</smiles> <smiles>C[C@H](CCO)CCC=C(C)C</smiles> is A  citronellol that is oct-6-ene substituted by a hydroxy group at position 1 and methyl groups at positions 3 and 7 (the 3S-enantiomer). It is also related to or classified as citronellol  .


The molecule <smiles>[H]P([O-])([O-])=O</smiles> <smiles>[H]P([O-])([O-])=O</smiles> is A divalent inorganic anion obtained by removal of both protons from phosphonic acid. It is also related to or classified as phosphorus oxoanion , divalent inorganic anion .


The molecule <smiles>C[C@@H](COC1=CC=CC=C1CC2=CC=CC=C2)[NH+]3CCCCC3</smiles> is an ammonium ion resulting from the protonation of the nitrogen of (S)-benproperine. It is a conjugate acid of a (S)-benproperine. It is an enantiomer of a (R)-benproperine(1+).


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43</smiles> is 1-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>NC[C@H](O)c1ccc(O)c(O)c1</smiles> <smiles>NC[C@H](O)c1ccc(O)c(O)c1</smiles> is the R-enantiomer of noradrenaline. It has the role of neurotransmitter . It has the role of sympathomimetic agent . It has the role of alpha-adrenergic agonist . It has the role of vasoconstrictor agent . It has the role of mouse metabolite . It is also related to or classified as noradrenaline  .


The molecule <smiles>NC(=O)N[C@@H](O)C([O-])=O</smiles> <smiles>NC(=O)N[C@@H](O)C([O-])=O</smiles> is conjugate base of (-)-ureidoglycolic acid. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>C(CCCCCCCC#N)CCCCCCCCC</smiles> <smiles>C(CCCCCCCC#N)CCCCCCCCC</smiles> is A fatty nitrile obtained by formal condensation of stearic (octadecanoic) acid with ammonia. It has the role of plant metabolite . Its functional parent is octadecanoic acid . It is also related to or classified as fatty nitrile .


The molecule <smiles>CC1(C2=CC3=[N+](CCCC3=CC2=CC4=C1C=C(C=C4)N(C)C)CCCC(=O)O)C</smiles> is the cationic form of a fluorescent dye derived from a tetrahydronaphtho[2,3-g]quinoline. It has a role as a fluorochrome. It is an organic heterotetracyclic compound and an organic cation.


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


The molecule <smiles>CC(C)=CCC\C(C)=C\COP(O)(=O)OP(O)(O)=O</smiles> <smiles>CC(C)=CCC\C(C)=C\COP(O)(=O)OP(O)(O)=O</smiles> is the diphosphate of the polyprenol compound geraniol. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is geraniol . It is a conjugate acid of geranyl diphosphate(3-) . It is also related to or classified as polyprenyl diphosphate .


The molecule <smiles>C1=CC=C(C=C1)[C@H](C(=O)O)O</smiles> is the (R)-enantiomer of mandelic acid. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a (R)-mandelate. It is an enantiomer of a (S)-mandelic acid.


The molecule <smiles>[H]C(=O)c1ccccc1C(O)=O</smiles> <smiles>[H]C(=O)c1ccccc1C(O)=O</smiles> is an aldehydic acid which consists of benzoic acid substituted by a formyl group at position 2. Metabolite of ampicillin phthalidyl ester. It has the role of drug metabolite . It has the role of mouse metabolite . It has the role of bacterial xenobiotic metabolite . It is a conjugate acid of 2-formylbenzoate . It is also related to or classified as benzaldehydes , aldehydic acid .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)C(C)C</smiles> is 7alpha,24-dihydroxycholest-4-en-3-one. It has the role of bile acid metabolite . It is also related to or classified as 7alpha-hydroxy steroid  .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 24-hydroxy steroid , cholestanoid .


The molecule <smiles>C(\CCCCCCCC#N)=C\CCCCCCCC</smiles> <smiles>C(\CCCCCCCC#N)=C\CCCCCCCC</smiles> is A fatty nitrile obtained by formal condensation of oleic acid with ammonia. It has the role of plant metabolite . Its functional parent is oleic acid . It is also related to or classified as fatty nitrile , olefinic compound .


The molecule <smiles>C/C(=C\\C(=O)O)/CC[C@@H]1[C@]2(CCC[C@@]([C@@H]2CC[C@@]1(C)O)(C)CO)C</smiles> is a labdane diterpenoid that is labdane with a double bond at position 13 and is substituted by hydroxy groups at positions 8alpha and 19 and a carboxy group at position 15. Isolated from the aerial parts of Crassocephalum mannii, it exhibits inhibitory activity towards cyclooxygenases (COX-1 and COX-2). It has a role as a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor and a plant metabolite. It is a labdane diterpenoid, a diol and an alpha,beta-unsaturated monocarboxylic acid.


The molecule <smiles>COc1ccc2c3CN4CCCC[C@@H]4Cc3c3cc(OC)c(OC)cc3c2c1</smiles> <smiles>COc1ccc2c3CN4CCCC[C@@H]4Cc3c3cc(OC)c(OC)cc3c2c1</smiles> is an organic heteropentacyclic compound that is (14aR)-11,12,13,14,14a,15-hexahydro-9H-dibenzo[f,h]pyrido[1,2-b]isoquinoline substituted at positions 2, 3 and 6 by methoxy groups. It has the role of antiviral agent . It has the role of antineoplastic agent . It has the role of protein synthesis inhibitor .    It is also related to or classified as alkaloid  . It is also related to or classified as aromatic ether , organic heteropentacyclic compound , alkaloid antibiotic .


The molecule <smiles>CCCCCC\C=C/CCCCCCCC([O-])=O</smiles> <smiles>CCCCCC\C=C/CCCCCCCC([O-])=O</smiles> is A hexadec-9-enoate that is the conjugate base of palmitoleic acid; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as hexadec-9-enoate  .


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


The molecule <smiles>CC(C)CCCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]1C2=CC(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N[C@H](CC2=CC(=C(O3)C=C2)Cl)C(=O)N1)N)O)O)O)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)Cl)CO)O)O</smiles> is a teicoplanin A2 that has 9-methyldecanoyl as the variable N-acyl group. It has a role as a bacterial metabolite.


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


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCC(=O)O</smiles> is a C18, omega-6 acid fatty acid comprising a linolenic acid having cis- double bonds at positions 6, 9 and 12. It has a role as a human metabolite, a plant metabolite and a mouse metabolite. It is an omega-6 fatty acid and a linolenic acid. It is a conjugate acid of a gamma-linolenate.


The molecule <smiles>C1=CC(=C(C(=C1)C(=O)O)O)C=O</smiles> is a hydroxybenzoic acid that is salicylic acid in which the hydrogen at position 3 is substituted by a formyl group. It is an aldehyde, a member of phenols and a monohydroxybenzoic acid. It derives from a salicylic acid.


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


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCCCCC([O-])=O</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCCCCCC([O-])=O</smiles> is A unsaturated fatty acid anion that is the conjugate base of erucic acid, formed by deprotonation of the carboxylic acid group. It is also related to or classified as docosenoate  .  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as unsaturated fatty acid anion .


The molecule <smiles>C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CC2=CNC3=CC=CC=C32</smiles> is an indoleacetic acid amide conjugate obtained by formal condensation of the carboxy group of indole-3-acetic acid with the amino group of phenylalanine. It has a role as a plant metabolite. It is an indoleacetic acid amide conjugate and a phenylalanine derivative. It derives from an indole-3-acetic acid.


The molecule <smiles>[H][C@]12CC[C@@](C)(CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C([O-])=O)C=C</smiles> <smiles>[H][C@]12CC[C@@](C)(CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C([O-])=O)C=C</smiles> is conjugate base of isopimaric acid. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>[C@@H](OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(CO/C=C\CCCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> <smiles>[C@@H](OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(CO/C=C\CCCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is A 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is also related to or classified as phosphatidylcholine P-38:6  . It is also related to or classified as 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine  .


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


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCCCN)COS(=O)(=O)O)O)O</smiles> is the monosaccharide sulfate that is N-acetylated 6-O-sulfo-beta-D-glucosamine linked glycosidically to a 3-aminopropyl group. It is a glycoside and a monosaccharide sulfate. It derives from a D-glucosamine. It is a conjugate acid of a 3-aminopropyl N-acetyl-6-O-sulfonato-beta-D-glucosaminide.


The molecule <smiles>CC(=O)N[C@@H](CSC1=CC=CC=C1)C(O)=O</smiles> <smiles>CC(=O)N[C@@H](CSC1=CC=CC=C1)C(O)=O</smiles> is the S-phenyl derivative of N-acetyl-L-cysteine. It is a urinary metabolite of benzene and used as a biomarker to assess benzene exposure. It has the role of biomarker . It has the role of human urinary metabolite . It is a conjugate acid of N-acetyl-S-phenyl-L-cysteine(1-) .  It is also related to or classified as S-substituted N-acetyl-L-cysteine  . It is also related to or classified as aryl sulfide .


The molecule <smiles>C1=CC=C2C(=C1)C=CC(=N2)C(=CC3=CC(=CC=C3)Cl)C(=O)C(=O)O</smiles> <smiles>C1=CC=C2C(=C1)C=CC(=N2)C(=CC3=CC(=CC=C3)Cl)C(=O)C(=O)O</smiles> is 4-(3-chlorophenyl)-2-oxo-3-(2-quinolinyl)-3-butenoic acid. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O)N6C=NC7=C6N=C(NC7=O)N)N8C=NC9=C(NC=NC98)N)O</smiles> is a single-stranded DNA polynucleotide consisting of a repeating sequence of one deoxyguanosine residue and two deoxycytosine residues, with all residues connected by 3'->5' phosphodiester linkages.


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


The molecule <smiles>OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A trisaccharide composed of beta-D-glucopyranose, alpha-D-glucopyranose and beta-D-fructofuranose units. It has the role of plant metabolite . It is also related to or classified as trisaccharide .


The molecule <smiles>CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC</smiles> <smiles>CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC</smiles> is A fatty acid methyl ester derived from alpha-linolenic acid. It has the role of insect attractant . It has the role of plant metabolite . Its functional parent is alpha-linolenic acid . It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>C[C@H](N)C(N)=O</smiles> <smiles>C[C@H](N)C(N)=O</smiles> is an amino acid amide that is L-alanine in which the carboxy OH group is replaced by NH2. It is also related to or classified as amino acid amide , L-alanine derivative .


The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCOC(=O)C</smiles> is an acetate ester derived from (9Z)-octadecen-1-ol (oleic alcohol). It has a role as a mouse metabolite and a rat metabolite. It derives from a (9Z)-octadecen-1-ol.


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](OC(=O)c2ccccc2O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](OC(=O)c2ccccc2O)[C@H]1O</smiles> is an adenosine 5'-monophosphate having a salicyl group at the 3'-position; intermediate in mycobactin biosynthesis. Its functional parent is adenosine . It is a conjugate acid of 3'-O-salicyl-AMP(2-) . It is also related to or classified as purine ribonucleoside 5'-monophosphate , adenosine 5'-phosphate .


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


The molecule <smiles>CC(=O)N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H](C[C@H](O3)CO)O)O)O)O)O</smiles> is the N-glycosyl compound formed from the deoxy trisaccharide 4-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an acetylamino group. It is a N-glycosyl compound and a deoxy oligosaccharide derivative.


The molecule <smiles>O([C@H](COC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)CCCCCCC/C=C\CCCCCC</smiles> <smiles>O([C@H](COC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)CCCCCCC/C=C\CCCCCC</smiles> is A triacyl-sn-glycerol in which the which the acyl groups at positions 1, 2 and 3 are specified as hexadecanoyl, (9Z)-hexadecenoyl and (9Z)-octadecenoyl respectively. It has the role of human blood serum metabolite . It is also related to or classified as triacyl-sn-glycerol  . It is also related to or classified as triacylglycerol 50:2  .


The molecule <smiles>CCC1=C(CO)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2</smiles> <smiles>CCC1=C(CO)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2</smiles> is A cyclic tetrapyrrole anion that is derived from 7(1)-hydroxychlorophyllide a via deprotonation of the carboxy group and formation of a carbide ion. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> <smiles>[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 38 carbons with 3 double bonds. It has the role of metabolite . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=CC=3OC(CC(=O)C3C(OC)=C2)C4=CC=C(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)C=C4)CO)[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C</smiles> <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=CC=3OC(CC(=O)C3C(OC)=C2)C4=CC=C(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)C=C4)CO)[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C</smiles> is 7,4'-Dihydroxy-5-methoxyflavanone 7-neohesperidoside-4'-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC3[C@H]([C@H](C([C@H]([C@@H]3O)O)O)O)O)O)O</smiles> is a nucleotide conjugate consisting of CDP joined at the 1L-position of myo-inositol via a diphosphate linkage. It derives from a CDP and a myo-inositol. It is a conjugate acid of a CDP-1L-myo-inositol(2-).


The molecule <smiles>CC(C)=CCC\C(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)n1cnc2c(N)ncnc12</smiles> <smiles>CC(C)=CCC\C(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)n1cnc2c(N)ncnc12</smiles> is the S-geranoyl derivative of coenzyme A. It has the role of mouse metabolite . Its functional parent is coenzyme A . It is a conjugate acid of cis-geranoyl-CoA(4-) . It is also related to or classified as cis-2-enoyl-CoA  .


The molecule <smiles>CC1=C(NC(=C1C(=O)OC)C)C(=O)C=CC2=CC(=CC=C2)Cl</smiles> <smiles>CC1=C(NC(=C1C(=O)OC)C)C(=O)C=CC2=CC(=CC=C2)Cl</smiles> is 5-[3-(3-chlorophenyl)-1-oxoprop-2-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid methyl ester. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>C[C@H]1[C@@H]2[C@@H](CC3=C2C=CC4=C3C=C[C@@H]5[C@]6(C4)[C@@H](CC(=O)O6)OC5(C)C)O[C@@H]1[C@@H]7C=C(C(=O)O7)C</smiles> is a terpene lactone that is a bisnortriterpenoid possessing an aromatic ring. It is isolated from the leaves and stems of Schisandra rubriflora and has been shown to exhibit anti-HIV-1 activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a hexacyclic triterpenoid, a terpene lactone, a cyclic ether and a gamma-lactone.


The molecule <smiles>CC1(C)C(C=C(Cl)C(F)(F)F)C1C(O)=O</smiles> <smiles>CC1(C)C(C=C(Cl)C(F)(F)F)C1C(O)=O</smiles> is an organofluorine compound consisting of cyclopropanecarboxylic acid having a 2-chloro-3,3,3-trifluoroprop-1-en-1-yl group at the 3-position and two methyl groups at the 2-position. Its functional parent is cyclopropanecarboxylic acid .  It is also related to or classified as organochlorine compound  . It is also related to or classified as organofluorine compound  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>CC(=O)N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@H]3[C@@H](C[C@H]([C@H](O3)CO)O)O)O)O)O</smiles> is the N-glycosyl compound formed from the deoxy trisaccharide 3-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an acetylamino group. It is a N-glycosyl compound and a deoxy oligosaccharide derivative.


The molecule <smiles>CC1=NC2=NC=NN2C(C1C(=O)OC(C)C)C3=CN=CC=C3</smiles> <smiles>CC1=NC2=NC=NN2C(C1C(=O)OC(C)C)C3=CN=CC=C3</smiles> is LSM-19354. It is also related to or classified as isopropyl ester  . It is also related to or classified as triazolopyrimidines .


The molecule <smiles>[C@H]1([C@@H]([C@H](CO[C@H]1C/C(=C/C(OCCCCCCCC(O)=O)=O)/C)C/C=C/[C@H]([C@H](C)O)C)O)O</smiles> <smiles>[C@H]1([C@@H]([C@H](CO[C@H]1C/C(=C/C(OCCCCCCCC(O)=O)=O)/C)C/C=C/[C@H]([C@H](C)O)C)O)O</smiles> is an enoate ester resulting from the formal condensation of the carboxy group of (2E)-4-{(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl}-3-methylbut-2-enoic acid with the alcoholic hydroxy group of 8-hydroxyoctanoic acid. It is a conjugate acid of marinolate C . It is also related to or classified as homoallylic alcohol  . It is also related to or classified as secondary allylic alcohol  .  It is also related to or classified as enol  .  It is also related to or classified as enoate ester  . It is also related to or classified as monocarboxylic acid , oxanes .


The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](O[C@]5(CO)O[C@H](CO)[C@@H](O)[C@@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](O[C@]5(CO)O[C@H](CO)[C@@H](O)[C@@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A pentasaccharide that is stachiose which has an additional unit of alpha-D-galactopyranose attached by a 1->6 glycosidic linkage to the terminal galactosyl residue. Its functional parent is stachyose . It is also related to or classified as pentasaccharide , raffinose family oligosaccharide .


The molecule <smiles>COC1=CC(=C(C=C1C2=COC3=CC(=C(C=C3C2=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O)OC)OC</smiles> is a 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone having four methoxy substituents at the 2'-, 4'-, 5'- and 6-positions. It is a 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone and a member of 4'-methoxyisoflavones.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3</smiles> is N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-thiophenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(O)c1sc(CCOP([O-])(=O)OP([O-])([O-])=O)c(C)[n+]1Cc1cnc(C)nc1N</smiles> <smiles>CC(O)c1sc(CCOP([O-])(=O)OP([O-])([O-])=O)c(C)[n+]1Cc1cnc(C)nc1N</smiles> is dianion of 2-(1-hydroxyethyl)thiamine diphosphate arising from deprotonation of the three OH groups of the diphosphate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1(OC[C@H]([C@@H]([C@@H]1O)O)O)N</smiles> <smiles>C1(OC[C@H]([C@@H]([C@@H]1O)O)O)N</smiles> is A hexosamine that is D-lyxopyranose in which the anomeric hydroxy group has been replaced by an amino group. It has the role of plant metabolite . Its functional parent is D-lyxopyranose . It is also related to or classified as hexosamine  .


The molecule <smiles>C1C=2[C@]([C@H](CC1)C)(CC=CC2)C</smiles> <smiles>C1C=2[C@]([C@H](CC1)C)(CC=CC2)C</smiles> is A C12 trisnorsesquiterpene. It is also related to or classified as terpenoid  . It is also related to or classified as carbobicyclic compound .


The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O</smiles> is a C-glycosyl compound that is apigenin substituted at positions 6 and 8 by alpha-L-arabinopyranosyl and beta-D-glucosyl residues respectively. It has a role as a metabolite. It is a C-glycosyl compound and a trihydroxyflavone. It derives from an apigenin.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC(OC)=C(OC)C=C4)CO[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC(OC)=C(OC)C=C4)CO[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> is Homoesperetin 7-rutinoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O1[C@@H](OC=2C=3CC[C@H](OC3C=C(O)C2)C4=CC(O)=C(O)C=C4)C(O)[C@@H](O)[C@H](O)C1</smiles> <smiles>O1[C@@H](OC=2C=3CC[C@H](OC3C=C(O)C2)C4=CC(O)=C(O)C=C4)C(O)[C@@H](O)[C@H](O)C1</smiles> is Viscutin 3. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O[C@H]1[C@H](O)[C@@](O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O</smiles> <smiles>O[C@H]1[C@H](O)[C@@](O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O</smiles> is A D-fructofuranose 1,6-bisphosphate with a beta-configuration at the anomeric position. It has the role of mouse metabolite . Its functional parent is beta-D-fructofuranose . It is a conjugate acid of beta-D-fructofuranose 1,6-bisphosphate(4-) . It is also related to or classified as D-fructofuranose 1,6-bisphosphate  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)O)O)C(=O)O)O)O)O)O</smiles> is a linear amino trisaccharide consisting of alpha-KDN, beta-D-galactose and N-acetyl-D-glucosamine residues linked sequentially (2->6) and (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.


The molecule <smiles>O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@@H]1O</smiles> <smiles>O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@@H]1O</smiles> is an organic anion obtained by deprotonation of the malonyl carboxy as well as the 5- and 7-hydroxy groups of delphinidin 3-O-(6''-O-malonyl)-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 organic anion .


The molecule <smiles>Cc1cc(Cl)nc(N)n1</smiles> <smiles>Cc1cc(Cl)nc(N)n1</smiles> is an aminopyrimidine compound having its amino group at position 2 and chloro and methyl substituents at positions 4 and 6 respectively. It has the role of nitrification inhibitor . It is also related to or classified as aminopyrimidine .


The molecule <smiles>CC1=CN=C2C=C(C=CC2=N1)C(=O)O</smiles> is a quinoxaline derivative in which the quinoxaline (1,4-naphthyridine) skeleton is substituted with a carboxy function at C-6 and a methyl group at C-2. It is a monocarboxylic acid, a quinoxaline derivative and an aromatic carboxylic acid.


The molecule <smiles>C([C@H](CO)O)C(=O)C(=O)O</smiles> is a ketoaldonic acid, a 2-oxo monocarboxylic acid and a pentonic acid. It derives from a L-arabinonic acid. It is a conjugate acid of a 2-dehydro-3-deoxy-L-arabinonate. It is an enantiomer of a 2-dehydro-3-deoxy-D-arabinonic acid.


The molecule <smiles>O=C1C=COC2=C1C=C1C=COC1=C2</smiles> <smiles>O=C1C=COC2=C1C=C1C=COC1=C2</smiles> is A member of the class of furanochromones that is 5H-furo[3,2-g][1]benzopyran carrying an oxo group a position 5. It is also related to or classified as furanochromone .


The molecule <smiles>OC[C@@]1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@@]1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> is A D-fructofuranose 6-phosphate with a beta-configuration at the anomeric position. It has the role of mouse metabolite . Its functional parent is beta-D-fructofuranose . It is a conjugate acid of beta-D-fructofuranose 6-phosphate(2-) . It is also related to or classified as D-fructofuranose 6-phosphate  .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O)CO)O)O)O)O)O</smiles> is an amino trisaccharide consisting of alpha-L-fucose, beta-D-galactose and N-acetyl-D-glucosamine residues joined by sequential (1->2)- and (1->3)-linkages. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.


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


The molecule <smiles>O=C(OC)C1=C(NC(=O)C)C(O)=C(C)C=C1</smiles> <smiles>O=C(OC)C1=C(NC(=O)C)C(O)=C(C)C=C1</smiles> is 2-acetylamino-3-hydroxyl-4-methyl-benzoic acid methyl ester. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotetraosylceramide having beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc as the sialotetraosyl component. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.


The molecule <smiles>OCC(=O)CC(=O)C(O)=O</smiles> <smiles>OCC(=O)CC(=O)C(O)=O</smiles> is an oxo monocarboxylic acid that is acetylpyruvic acid in which one of the hydrogens of the methyl group is replaced by a hydroxy group. Its functional parent is acetylpyruvic acid . It is a conjugate acid of 5-hydroxy-2,4-dioxopentanoate . It is also related to or classified as hydroxy monocarboxylic acid , oxo monocarboxylic acid , beta-diketone .


The molecule <smiles>C1CN=C(N1)C(=O)NC2=NC=C(S2)CC3=CC=CC=C3</smiles> <smiles>C1CN=C(N1)C(=O)NC2=NC=C(S2)CC3=CC=CC=C3</smiles> is N-[5-(phenylmethyl)-2-thiazolyl]-4,5-dihydro-1H-imidazole-2-carboxamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OC(=O)CC(O)(CC(=O)NCCC[C@@H](NC(=O)CC(O)(CC(O)=O)C(O)=O)C(O)=O)C(O)=O</smiles> <smiles>OC(=O)CC(O)(CC(=O)NCCC[C@@H](NC(=O)CC(O)(CC(O)=O)C(O)=O)C(O)=O)C(O)=O</smiles> is A D-ornithine derivative obtained by formal condensation of the terminal carboxy groups of two citric acid units with the two amino groups of D-ornithine. It has the role of siderophore . It has the role of bacterial metabolite . Its functional parent is citric acid . It is a conjugate acid of staphyloferrin A(5-) . It is also related to or classified as tertiary alcohol  . It is also related to or classified as pentacarboxylic acid , tricarboxylic acid amide , D-ornithine derivative .


The molecule <smiles>[H][C@@]1(Cc2c[nH]c3cccc(CC=C(C)C)c23)NC(=O)\C(C1=O)=C(\C)O</smiles> <smiles>[H][C@@]1(Cc2c[nH]c3cccc(CC=C(C)C)c23)NC(=O)\C(C1=O)=C(\C)O</smiles> is (3Z,5S)-3-(1-hydroxyethylidene)-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}pyrrolidine-2,4-dione. It is a conjugate acid of (3Z,5S)-3-(1-oxidoethylidene)-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}pyrrolidine-2,4-dione(1-) . It is also related to or classified as beta-cyclopiazonic acid .


The molecule <smiles>C=CCCCCCCCCC(=O)O</smiles> is an undecenoic acid having its double bond in the 10-position. It is derived from castor oil and is used for the treatment of skin problems. It has a role as a plant metabolite and an antifungal drug. It is a conjugate acid of a 10-undecenoate.


The molecule <smiles>COc1cc(O)cc(C([O-])=O)c1C(=O)c1c(O)cc(C)cc1[O-]</smiles> <smiles>COc1cc(O)cc(C([O-])=O)c1C(=O)c1c(O)cc(C)cc1[O-]</smiles> is A hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and one of the ortho-phenolic groups of demethylsulochrin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as hydroxy monocarboxylic acid anion , phenolate anion .