The molecule <smiles>CSC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CSC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-3-(methylthio)propanoic acid. It is a conjugate acid of 3-hydroxy-3-(methylthio)propanoyl-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>[Na+].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O</smiles> <smiles>[Na+].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O</smiles> is an organic sodium salt having D-gluconate as the counterion. It has the role of chelator . It is also related to or classified as organic sodium salt .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A glycotriaosylceramide having alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotriaosyl component attached to the Cer(d18:1/23:0). It has the role of mouse metabolite . Its functional parent is tricosanoic acid . It is also related to or classified as glycotriaosylceramide .


The molecule <smiles>Oc1ccc(\C=C\C(=O)NCCCCNCCCNC(=O)\C=C\c2ccc(O)cc2)cc1</smiles> <smiles>Oc1ccc(\C=C\C(=O)NCCCCNCCCNC(=O)\C=C\c2ccc(O)cc2)cc1</smiles> is A secondary amino compound that is spermidine in which each of the primary amino groups has been mono-acylated by formal condensation with trans-coumaric acid. It has the role of plant metabolite . Its functional parent is spermidine . Its functional parent is trans-4-coumaric acid . It is also related to or classified as secondary carboxamide  .   It is also related to or classified as enamide  . It is also related to or classified as polyphenol , secondary amino compound .


The molecule <smiles>CS\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>CS\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 an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-(methylthio)acryloyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\c1ccc(O)cc1</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\c1ccc(O)cc1</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of trans-4-coumaroyl-CoA; major species at pH 7.3. It is also related to or classified as 4-coumaroyl-CoA(4-)  . It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CC(=O)CCC(C)=O</smiles> <smiles>CC(=O)CCC(C)=O</smiles> is A diketone that is hexane substituted by oxo groups at positions 2 and 5. It is a toxic metabolite of hexane and of 2-hexanone. It has the role of neurotoxin . It has the role of human xenobiotic metabolite . It is also related to or classified as diketone  . It is also related to or classified as methyl ketone .


The molecule <smiles>CC1=NN(C(=O)\C1=N/Nc1cccc(-c2cccc(c2)C(O)=O)c1O)c1ccc(C)c(C)c1</smiles> <smiles>CC1=NN(C(=O)\C1=N/Nc1cccc(-c2cccc(c2)C(O)=O)c1O)c1ccc(C)c(C)c1</smiles> is A hydrazine in which each nitrogen atom is substituted, one by a 3'-carboxy-2-hydroxy[1,1'-biphenyl]-3-yl group and the other by a 1-(3,4-dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene group.  A small molecule agonist of the c-mpl (TpoR) receptor (the physiological target of the hormone thrombopoietin), it has been developed as a medication for conditions that lead to thrombocytopenia (abnormally low platelet counts). It has the role of xenobiotic . It has the role of thrombopoietin receptor agonist .  It is also related to or classified as hydrazines  . It is also related to or classified as benzoic acids , pyrazoles .


The molecule <smiles>Oc1ccc(\C=C\C(=O)NCCCC[NH2+]CCCNC(=O)\C=C\c2ccc(O)cc2)cc1</smiles> <smiles>Oc1ccc(\C=C\C(=O)NCCCC[NH2+]CCCNC(=O)\C=C\c2ccc(O)cc2)cc1</smiles> is an ammonium ion resulting from the protonation of the non-acylated nitrogen of N(1),N(8)-bis(coumaroyl)-spermidine. The major species at pH 7.3. It has the role of plant metabolite . It is a conjugate acid of N(1),N(8)-bis(coumaroyl)spermidine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\c1ccc(O)cc1</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\c1ccc(O)cc1</smiles> is A 4-coumaroyl-CoA in which the double bond of the coumaroyl group has trans-geochemistry. Its functional parent is trans-4-coumaric acid . It is a conjugate acid of trans-4-coumaroyl-CoA(4-) . It is also related to or classified as 4-coumaroyl-CoA  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A N-acylsphinganine-1-phosphocholine in which the acyl group specified is henicosanoyl. It has the role of mouse metabolite . Its functional parent is henicosanoic acid . It is also related to or classified as N-acylsphinganine-1-phosphocholine  .


The molecule <smiles>COc1cc(\C=C\C(=O)NCCCC[NH2+]CCCNC(=O)\C=C\c2cc(OC)c(O)c(OC)c2)cc(OC)c1O</smiles> <smiles>COc1cc(\C=C\C(=O)NCCCC[NH2+]CCCNC(=O)\C=C\c2cc(OC)c(O)c(OC)c2)cc(OC)c1O</smiles> is an ammonium ion resulting from the protonation of the non-acylated nitrogen of N(1),N(8)-bis(sinapoyl)-spermidine. The major species at pH 7.3. It has the role of plant metabolite . It is a conjugate acid of N(1),N(8)-bis(sinapoyl)-spermidine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>COc1cc(\C=C\C(=O)NCCCCNCCCNC(=O)\C=C\c2cc(OC)c(O)c(OC)c2)cc(OC)c1O</smiles> <smiles>COc1cc(\C=C\C(=O)NCCCCNCCCNC(=O)\C=C\c2cc(OC)c(O)c(OC)c2)cc(OC)c1O</smiles> is A secondary amino compound that is spermidine in which each of the primary amino groups has been mono-acylated by formal condensation with trans-sinapic acid. It has the role of plant metabolite . Its functional parent is trans-sinapic acid . Its functional parent is spermidine . It is also related to or classified as secondary carboxamide  .    It is also related to or classified as enamide  . It is also related to or classified as polyphenol , aromatic ether , secondary amino compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A N-acylsphinganine-1-phosphocholine in which the acyl group specified is tricosanoyl. It has the role of mouse metabolite . Its functional parent is tricosanoic acid . It is also related to or classified as N-acylsphinganine-1-phosphocholine  .


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCC</smiles> is A sphingomyelin d18:1 in which the acyl group specified is tridecanoyl. It has the role of mouse metabolite . Its functional parent is tridecanoic acid . It is also related to or classified as sphingomyelin d18:1  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO\C=C/CCCCCCCC\C=C/CCCCCC)COP(O)(=O)OCCN</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO\C=C/CCCCCCCC\C=C/CCCCCC)COP(O)(=O)OCCN</smiles> is A 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl and acyl groups are specified as (1Z,11Z)-octadecadienyl and oleoyl respectively. It has the role of mouse metabolite . Its functional parent is oleic acid . It is also related to or classified as 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>[Co+]</smiles> <smiles>[Co+]</smiles> is A monovalent inorganic cation obtained from cobalt.  It is also related to or classified as monoatomic monocation  . It is also related to or classified as cobalt cation , monovalent inorganic cation .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A sphingomyelin 44:0  in which the N-acyl group and sphingoid base are specified as hexacosanoyl and sphinganine respectively. It has the role of mouse metabolite . It is also related to or classified as N-acylsphinganine-1-phosphocholine  . It is also related to or classified as sphingomyelin 44:0  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CO\C=C/CCCCCCCC\C=C/CCCCCC)COP(O)(=O)OCCN</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CO\C=C/CCCCCCCC\C=C/CCCCCC)COP(O)(=O)OCCN</smiles> is A 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl and acyl groups are specified as (1Z,11Z)-octadecadienyl and palmitoyl respectively. It has the role of mouse metabolite . Its functional parent is hexadecanoic acid . It is also related to or classified as 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[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 alpha-N-glycoloylneuraminyl, beta-D-galactosyl, beta-D-glucopyranosyl and alpha-L-fucosyl residue. It is also related to or classified as amino tetrasaccharide .


The molecule <smiles>C[C@H]1O[C@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O2)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]1O</smiles> <smiles>C[C@H]1O[C@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O2)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]1O</smiles> is an amino tetrasaccharide comprising alpha-N-acetylneuraminyl, beta-D-galactosyl, D-glucopyranosyl and alpha-L-fucosyl residue. It is also related to or classified as amino tetrasaccharide .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O</smiles> is an amino trisaccharide comprised of alpha-neuraminic acid, beta-D-galactopyranose and beta-D-glucopyranose residues linked sequentially (2->6) and (1->4). It has the role of mammalian metabolite . It is also related to or classified as 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose  .


The molecule <smiles>CN(C(=O)C(F)(F)F)[Si](C)(C)C(C)(C)C</smiles> <smiles>CN(C(=O)C(F)(F)F)[Si](C)(C)C(C)(C)C</smiles> is an N-silyl compound that is N-methyltrifluoroacetamide in which the amide nitrogen is replaced by a tert-butyldimethylsilyl group. It has the role of chromatographic reagent .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as trifluoroacetamide , N-silyl compound .


The molecule <smiles>COC(OC)N(C)C</smiles> <smiles>COC(OC)N(C)C</smiles> is an acetal obtained by formal condensation of N,N-dimethylformamide with methanol. N,N-dimethylformamide dimethyl acetal is a derivatisation agent used in gas-chromatography applications. It has the role of chromatographic reagent . Its functional parent is N,N-dimethylformamide . It is also related to or classified as tertiary amino compound , acetal .


The molecule <smiles>[OH-].C[N+](C)(C)c1ccccc1</smiles> <smiles>[OH-].C[N+](C)(C)c1ccccc1</smiles> is A quaternary ammonium salt that is the hydroxide of trimethylphenylammonium. It is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has the role of chromatographic reagent . It is also related to or classified as quaternary ammonium salt .


The molecule <smiles>C[N+](C)(C)c1ccccc1</smiles> <smiles>C[N+](C)(C)c1ccccc1</smiles> is A quaternary ammonium ion obtained by methylation of N,N-dimethylaniline. It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>C[Si](C)(C)n1ccnc1</smiles> <smiles>C[Si](C)(C)n1ccnc1</smiles> is A member of the class of imidazoles in which the hydrogen at position 1 is replaced by a trimethylsilyl group. N-trimethylsilylimidazole is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has the role of chromatographic reagent . It is also related to or classified as imidazoles , N-silyl compound .


The molecule <smiles>C[Co++]</smiles> <smiles>C[Co++]</smiles> is A cobalt coordination entity that is methane in which one of the hydrogens is replaced by cobalt(2+). It is also related to or classified as organic cation , cobalt coordination entity .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glcp with beta configuration at the glucose anomeric centre.  A trisaccharide derivative that consists of beta-D-glucose having an alpha-L-fucosyl residue attached at position 3 and a 3-sulfated beta-D-galactosyl residue attached at position 4. It is also related to or classified as beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glcp  .


The molecule <smiles>C[Si](C)(C)O\C(=N\[Si](C)(C)C)C(F)(F)F</smiles> <smiles>C[Si](C)(C)O\C(=N\[Si](C)(C)C)C(F)(F)F</smiles> is A silyl ether that is the N,O-bis(trimethylsilyl) derivative of trifluoroacetamide. N,O-bis(trimethylsilyl)trifluoroacetamide is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has the role of chromatographic reagent . Its functional parent is trifluoroacetic acid . It is also related to or classified as organofluorine compound  . It is also related to or classified as silyl ether  . It is also related to or classified as N-silyl compound .


The molecule <smiles>OCCCCCCC1CC2C1C1C3C4CCC4C3C21</smiles> <smiles>OCCCCCCC1CC2C1C1C3C4CCC4C3C21</smiles> is A fatty alcohol that is 1-hexanol substituted by a [5]-ladderane at position 6. It is also related to or classified as fatty alcohol  . It is also related to or classified as ladderane .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCC</smiles> is A phosphatidylcholine 34:1 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 11Z-octadecenoyl (cis-vaccenoyl) respectively. Its functional parent is hexadecanoic acid . Its functional parent is cis-vaccenic acid . It is also related to or classified as phosphatidylcholine 34:1  .


The molecule <smiles>CC(C)(C)[Si](C)(C)Cl</smiles> <smiles>CC(C)(C)[Si](C)(C)Cl</smiles> is A silyl chloride consisting of a central silicon atom covalently bound to one chloro, one tert-butyl and two methyl groups. tert-Butyldimethylsilyl chloride is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has the role of chromatographic reagent . It is also related to or classified as silyl chloride .


The molecule <smiles>C[Si](C)(C)N[Si](C)(C)C</smiles> <smiles>C[Si](C)(C)N[Si](C)(C)C</smiles> is an N-silyl compound obtained from ammonia by replacement of two of the hydrogens with trimethylsilyl groups.  Hexamethyldisilazane is a derivatisation agent used in gas chromatography mass spectrometry applications. It has the role of chromatographic reagent . It is also related to or classified as N-silyl compound .


The molecule <smiles>O.C[C@H](O)CO.CCOc1ccc(Cc2cc(ccc2Cl)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1</smiles> <smiles>O.C[C@H](O)CO.CCOc1ccc(Cc2cc(ccc2Cl)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1</smiles> is A hydrate that consists of dapagliflozin compounded with (S)-propylene glycol and hydrate in a (1:1:1) ratio. Used to improve glycemic control, along with diet and exercise, in adults with type 2 diabetes. It has the role of hypoglycemic agent . It has the role of sodium-glucose transport protein subtype 2 inhibitor . It is also related to or classified as hydrate .


The molecule <smiles>CCN(CC)[Si](C)(C)C</smiles> <smiles>CCN(CC)[Si](C)(C)C</smiles> is an N-silyl compound that is diethylamine in which the amino hydrogen is replaced by a trimethylsilyl group. N-(trimethylsilyl)diethylamine is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has the role of chromatographic reagent . Its functional parent is diethylamine . It is also related to or classified as N-silyl compound .


The molecule <smiles>C[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@@]12CC(O)C3=C</smiles> <smiles>C[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@@]12CC(O)C3=C</smiles> is A sesquiterpenoid that is cedr-8(15)-ene substituted by a hydroxy group at position 9. It has the role of plant metabolite . It is also related to or classified as secondary alcohol  . It is also related to or classified as bridged compound , cedrane sesquiterpenoid .


The molecule <smiles>COC(=O)N[C@@H](C(C)C)C(=O)N1CC2(CC2)C[C@H]1c1nc(c[nH]1)-c1ccc2-c3ccc(cc3C(F)(F)c2c1)-c1ccc2[nH]c(nc2c1)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)[C@@H](NC(=O)OC)C(C)C</smiles> <smiles>COC(=O)N[C@@H](C(C)C)C(=O)N1CC2(CC2)C[C@H]1c1nc(c[nH]1)-c1ccc2-c3ccc(cc3C(F)(F)c2c1)-c1ccc2[nH]c(nc2c1)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)[C@@H](NC(=O)OC)C(C)C</smiles> is A benzimidazole derivative that is used in combination with sofosbuvir (under the trade name Harvoni) for the treatment of chronic hepatitis C genotype 1 infection. It has the role of antiviral drug . It has the role of hepatitis C protease inhibitor .      It is also related to or classified as benzimidazole  . It is also related to or classified as organofluorine compound  . It is also related to or classified as carboxamide  . It is also related to or classified as carbamate ester , fluorenes , imidazoles , azaspiro compound , bridged compound , N-acylpyrrolidine , L-valine derivative .


The molecule <smiles>CN(C(=O)C(F)(F)F)[Si](C)(C)C</smiles> <smiles>CN(C(=O)C(F)(F)F)[Si](C)(C)C</smiles> is an N-silyl compound that is N-methyltrifluoroacetamide in which the amide nitrogen is replaced by a trimethylsilyl group. N-methyl-N-(trimethylsilyl)trifluoroacetamide is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has the role of chromatographic reagent .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as trifluoroacetamide , N-silyl compound .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@H]1OC(=O)C(O)=C1O</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@H]1OC(=O)C(O)=C1O</smiles> is A fatty acid ester obtained by the formal condensation of the hydroxy groups at positions 5 and 6 of L-ascorbic acid with two molecules of  palmitic acid. It has the role of plant metabolite . Its functional parent is hexadecanoic acid . Its functional parent is L-ascorbic acid . It is also related to or classified as fatty acid ester  . It is also related to or classified as ascorbic acid derivative .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H]3O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H]3O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide consisting of two repeating units of beta-D-Gal-(1->4)-beta-D-GlcNAc joined by a (1->3)-linkage with an alpha-L-fucosyl residue attached at the 2-position of the galactose residue at the non-reducing end. It is also related to or classified as alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc  . It is also related to or classified as glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>C[Si](C)(C)Cl</smiles> <smiles>C[Si](C)(C)Cl</smiles> is A silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has the role of chromatographic reagent . It is also related to or classified as silyl chloride .


The molecule <smiles>CC(CCC=C(C)C)[C@@]12CC1[C@](C)(O)CC2</smiles> <smiles>CC(CCC=C(C)C)[C@@]12CC1[C@](C)(O)CC2</smiles> is A sesquiterpenoid that is bicyclo[3.1.0]hexane substituted by a methyl and hydroxy group at position 3 and a 2-methylhept-2-en-6-yl group at position 4. It has the role of plant metabolite .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A polyunsaturated fatty acyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3E,5Z,8Z,11Z,14Z)-icosapentaenoyl-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  . It is also related to or classified as (3E,5Z)-dienoyl-CoA(4-)  .


The molecule <smiles>CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O</smiles> <smiles>CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O</smiles> is an oligopeptide composed of L-lysine, L-threonine, L-tryptophan, glycine, L-asparagine, L-leucine, L-valine and L-phenylalanine joined in sequence by peptide linkages; corresponds to the sequence in the yellow feverspecific peptide epitope K9F. It has the role of epitope . It is also related to or classified as oligopeptide  .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</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 (3E,5Z,8Z,11Z,14Z)-icosapentaenoic acid. It is a conjugate acid of (3E,5Z,8Z,11Z,14Z)-icosapentaenoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as unsaturated fatty acyl-CoA .


The molecule <smiles>CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(O)=O</smiles> <smiles>CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(O)=O</smiles> is an oligopeptide composed of L-lysine, L-threonine, L-tryptophan, glycine, L-asparagine, L-leucine, L-valine and L-alanine joined in sequence by peptide linkages; synthetic variant K9A of the yellow fever specific peptide epitope K9F. It is also related to or classified as oligopeptide  .


The molecule <smiles>C[N+](C)(C)CC(CC([O-])=O)OC(=O)\C=C\C(O)=O</smiles> <smiles>C[N+](C)(C)CC(CC([O-])=O)OC(=O)\C=C\C(O)=O</smiles> is an O-acylcarnitine in which the acyl group specified is fumaryl. Its functional parent is fumaric acid . It is also related to or classified as O-acylcarnitine .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/CC\C=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>CCCCC\C=C/C\C=C/C\C=C/CC\C=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,4E,8Z,11Z,14Z)-icosapentaenoic acid. It is a conjugate acid of (2E,4E,8Z,11Z,14Z)-icosapentaenoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as unsaturated fatty acyl-CoA .


The molecule <smiles>C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)\C=C\C(O)=O</smiles> <smiles>C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)\C=C\C(O)=O</smiles> is an O-acyl-L-carnitine in which the acyl group is specified as fumaryl. It has the role of metabolite . Its functional parent is fumaric acid . It is also related to or classified as O-acyl-L-carnitine  . It is also related to or classified as O-fumarylcarnitine  .


The molecule <smiles>CCOc1ccc(Cc2cc(ccc2Cl)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1</smiles> <smiles>CCOc1ccc(Cc2cc(ccc2Cl)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1</smiles> is A C-glycosyl comprising beta-D-glucose in which the anomeric hydroxy group is replaced by a 4-chloro-3-(4-ethoxybenzyl)phenyl group. Used (in the form of its propanediol monohydrate) to improve glycemic control, along with diet and exercise, in adults with type 2 diabetes. It has the role of hypoglycemic agent . It has the role of sodium-glucose transport protein subtype 2 inhibitor . It is also related to or classified as C-glycosyl compound , aromatic ether , monochlorobenzenes .


The molecule <smiles>CCCCCC(=O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC(O)=O</smiles> <smiles>CCCCCC(=O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC(O)=O</smiles> is A member of the class of prostaglandins A obtained by oxidation of the 15-hydroxy group of prostaglandin A1 to the corresponding ketone. It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is prostaglandin A1 . It is a conjugate acid of 15-dehydroprostaglandin A1(1-) . It is also related to or classified as prostaglandins A  .


The molecule <smiles>CCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> <smiles>CCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> is A C5-acylcarnitine in which the acyl group specified is valeroyl. It has the role of metabolite . Its functional parent is valeric acid . It is also related to or classified as C5-acylcarnitine  .


The molecule <smiles>CCN=C=S</smiles> <smiles>CCN=C=S</smiles> is an isothiocyanate having an ethyl group attached to the nitrogen. It has the role of allergen . It is also related to or classified as isothiocyanate  .


The molecule <smiles>CCCCCCOC(=O)[C@]1(O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13</smiles> <smiles>CCCCCCOC(=O)[C@]1(O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13</smiles> is an organic heterooctacyclic compound that is 1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of hexyl (3S)-3-hydroxy-2-methyltetrahydrofuran-3-carboxylate (the 2R,3S,5S product), and in which the 3 and 3' positions of the biindole moiety have also undergone formal oxidative coupling to positions 3 and 4 of 1,5-dihydro-2H-pyrrol-2-one. It has the role of EC 2.7.11.11 (cAMP-dependent protein kinase) inhibitor . Its functional parent is K-252a . It is also related to or classified as tertiary alcohol  . It is also related to or classified as carboxylic ester  .    It is also related to or classified as hemiaminal  . It is also related to or classified as organic heterooctacyclic compound , indolocarbazole , semisynthetic derivative , gamma-lactam .


The molecule <smiles>CCCCCC(=O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC([O-])=O</smiles> <smiles>CCCCCC(=O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC([O-])=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of 15-dehydro-prostaglandin A1, obtained by deprotonation of the carboxy group.; major species at pH 7.3. Its functional parent is prostaglandin A1(1-) . It is also related to or classified as prostaglandin carboxylic acid anion .


The molecule <smiles>S=C=Nc1ccccc1</smiles> <smiles>S=C=Nc1ccccc1</smiles> is an isothiocyanate having a phenyl group attached to the nitrogen; used for amino acid sequencing in the Edman degradation. It has the role of reagent . It has the role of allergen . It is also related to or classified as isothiocyanate  .


The molecule <smiles>CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(O)=O</smiles> <smiles>CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(O)=O</smiles> is an oligopeptide composed of L-lysine, L-threonine, L-tryptophan, glycine, L-asparagine, L-leucine, L-valine and L-valine joined in sequence by peptide linkages; synthetic variant K9V of the yellow fever specific peptide epitope K9F. It is also related to or classified as oligopeptide  .


The molecule <smiles>CC\C=C/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC\C=C/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-3-cis-5-octadienoic acid. It is a conjugate acid of trans-3-cis-5-octadienoyl-CoA(4-) .  It is also related to or classified as (3E,5Z)-dienoyl-CoA  . It is also related to or classified as medium-chain fatty acyl-CoA , unsaturated fatty acyl-CoA .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/CC\C=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>CCCCC\C=C/C\C=C/C\C=C/CC\C=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 A polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (2E,4E,8Z,11Z,14Z)-icosapentaenoyl-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  . It is also related to or classified as 6-saturated-trans,trans-2,4-dienoyl-CoA(4-)  .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H]([C@@H](O)[C@H]1O)C(O)=O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H]([C@@H](O)[C@H]1O)C(O)=O</smiles> is A carbohydrate acid derivative that is alpha-L-talosaminuronic acid in which the hydroxy group at position 2 is substituted by an acetamido group. It is also related to or classified as amino monosaccharide , carbohydrate acid derivative , hexuronic acid derivative .


The molecule <smiles>CC\C=C/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC\C=C/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A trans-3,cis-5-dienoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of trans-3-cis-5-octadienoyl-CoA; major species at pH 7.3. It is also related to or classified as (3E,5Z)-dienoyl-CoA(4-)  . It is also related to or classified as medium-chain fatty acyl-CoA(4-)  .


The molecule <smiles>CCCCCC\C=C/CCCCCC(O)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> <smiles>CCCCCC\C=C/CCCCCC(O)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> is A O-hydroxyhexadecenoyl-L-carnitine in which the acyl group specified is 3-hydroxy-(9Z)-hexadecenoyl. It is also related to or classified as O-hydroxyhexadecenoyl-L-carnitine  .


The molecule <smiles>COC(=O)[C@]1(C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CN(C)C(=O)c4c4c5ccccc5n2c4c13)OC</smiles> <smiles>COC(=O)[C@]1(C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CN(C)C(=O)c4c4c5ccccc5n2c4c13)OC</smiles> is an organic heterooctacyclic compound that is 1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of methyl (3R)-3-methoxy-2-methyltetrahydrofuran-3-carboxylate (the 2S,3R,5R product), and in which the 3 and 3' positions of the biindole moiety have also undergone formal oxidative coupling to positions 3 and 4 of 1-methyl-1,5-dihydro-2H-pyrrol-2-one. It has the role of EC 2.7.11.12 (cGMP-dependent protein kinase) inhibitor . It is also related to or classified as methyl ester  .   It is also related to or classified as hemiaminal  . It is also related to or classified as organic heterooctacyclic compound , indolocarbazole , gamma-lactam .


The molecule <smiles>CC1(C)Oc2ccc(-c3cc4ccc(O)cc4o3)c(O)c2C=C1</smiles> <smiles>CC1(C)Oc2ccc(-c3cc4ccc(O)cc4o3)c(O)c2C=C1</smiles> is A chromenol that is 2,2-dimethyl-2H-chromen-5-ol substituted by a 6-hydroxy-1-benzofuran-2-yl group at position 6. It has the role of plant metabolite . It is also related to or classified as 1-benzofurans , chromenol .


The molecule <smiles>CCCC(O)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> <smiles>CCCC(O)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine in which the acyl group specified is 2-hydroxypentanoyl. Its functional parent is 2-hydroxypentanoic acid . It is also related to or classified as hydroxy-fatty acyl-L-carnitine  .


The molecule <smiles>CCCOc1ccc2n3[C@H]4C[C@](O)(C(=O)OC)[C@](C)(O4)n4c5ccccc5c5c6CNC(=O)c6c(c2c1)c3c45</smiles> <smiles>CCCOc1ccc2n3[C@H]4C[C@](O)(C(=O)OC)[C@](C)(O4)n4c5ccccc5c5c6CNC(=O)c6c(c2c1)c3c45</smiles> is an organic heterooctacyclic compound that is 5-propoxy-1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of methyl (3R)-3-hydroxy-2-methyltetrahydrofuran-3-carboxylate (the 2S,3R,5R product), and in which the 3 and 3' positions of the biindole moiety have also undergone formal oxidative coupling to positions 3 and 4 of 1,5-dihydro-2H-pyrrol-2-one. It has the role of EC 2.7.11.18 (myosin-light-chain kinase) inhibitor . It is also related to or classified as methyl ester  . It is also related to or classified as tertiary alcohol  .   It is also related to or classified as hemiaminal  . It is also related to or classified as organic heterooctacyclic compound , indolocarbazole , gamma-lactam .


The molecule <smiles>COc1ccc(\C=C\C(=O)c2cc(CC=C(C)C)c(OC)cc2O)cc1</smiles> <smiles>COc1ccc(\C=C\C(=O)c2cc(CC=C(C)C)c(OC)cc2O)cc1</smiles> is A member if the class of  chalcones that is trans-chalcone substituted by a prenyl group at position 5', a hydroxy group at position 2' and methoxy groups at positions 4' and 4 respectively. It has the role of plant metabolite . It is also related to or classified as chalcones  . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether .


The molecule <smiles>COc1c(ccc2OC(C)(C)C=Cc12)[C@@H]1COc2cc(O)ccc2C1</smiles> <smiles>COc1c(ccc2OC(C)(C)C=Cc12)[C@@H]1COc2cc(O)ccc2C1</smiles> is A methoxyisoflavan that is the 2'-O-methyl derivative of (-)-phaseollinisoflavan. It has the role of plant metabolite . Its functional parent is (-)-phaseollinisoflavan . It is also related to or classified as hydroxyisoflavans , methoxyisoflavan .


The molecule <smiles>NC1=NC(=O)C2NC(=O)CNC2=N1</smiles> <smiles>NC1=NC(=O)C2NC(=O)CNC2=N1</smiles> is A dihydropterin that is the 7,8-dihydro derivative of xanthopterin. It has the role of bacterial metabolite . It is also related to or classified as dihydropterin .


The molecule <smiles>COc1cc(OC)c2c(c1)oc(-c1ccc(OC)c(OC)c1)c(O)c2=O</smiles> <smiles>COc1cc(OC)c2c(c1)oc(-c1ccc(OC)c(OC)c1)c(O)c2=O</smiles> is A tetramethoxyflavone that is  the 5,7,3',4'-tetramethy-derivative of quercetin. It has the role of plant metabolite . Its functional parent is quercetin . It is also related to or classified as flavonols  . It is also related to or classified as tetramethoxyflavone .


The molecule <smiles>CC(C#N)c1cccc(c1)C(O)=O</smiles> <smiles>CC(C#N)c1cccc(c1)C(O)=O</smiles> is benzoic acid meta-substituted with a 1-cyanoethyl group. It is also related to or classified as benzoic acids .


The molecule <smiles>COC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](N)c5ccc(O)c(Oc6cc4cc(O)c6C)c5)[C@H](O)c4ccc(Oc5cc3cc(Oc3ccc(cc3)[C@H]2O[C@@H]2C[C@@H](N)[C@@H](O)[C@H](C)O2)c5O[C@@H]2O[C@H](COC3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc4)c2ccc(O)c(c2)-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)cc12</smiles> <smiles>COC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](N)c5ccc(O)c(Oc6cc4cc(O)c6C)c5)[C@H](O)c4ccc(Oc5cc3cc(Oc3ccc(cc3)[C@H]2O[C@@H]2C[C@@H](N)[C@@H](O)[C@H](C)O2)c5O[C@@H]2O[C@H](COC3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc4)c2ccc(O)c(c2)-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)cc12</smiles> is A heterodetic cyclic peptide  that is produced by species of Amycolatopsis and Nocardia. It has the role of antimicrobial agent . It has the role of antibacterial drug . It has the role of platelet-activating factor receptor agonist . It has the role of bacterial metabolite . It is also related to or classified as glycopeptide  .  It is also related to or classified as macrocycle  . It is also related to or classified as heterodetic cyclic peptide , tetrasaccharide derivative .


The molecule <smiles>COc1c(OC)c(OC)c2c(occ(-c3ccc4OCOc4c3)c2=O)c1OC</smiles> <smiles>COc1c(OC)c(OC)c2c(occ(-c3ccc4OCOc4c3)c2=O)c1OC</smiles> is A methoxyisoflavone that is isoflavone substituted by methoxy groups at positions 5, 6, 7 and 8 and methylenedioxy group across positions 3' and 4'. It has the role of plant metabolite . It is also related to or classified as 7-methoxyisoflavones  . It is also related to or classified as benzodioxoles .


The molecule <smiles>COc1cc2c(cc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@H]1OC(C)=O)occ(-c1ccc(O)cc1)c2=O</smiles> <smiles>COc1cc2c(cc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@H]1OC(C)=O)occ(-c1ccc(O)cc1)c2=O</smiles> is A glycosyloxyisoflavone that is the 2'',4'',6''-O-triacetyl- derivative of glycitin. It has the role of plant metabolite . Its functional parent is glycitin .   It is also related to or classified as acetate ester  . It is also related to or classified as hydroxyisoflavone , methoxyisoflavone , monosaccharide derivative , glycosyloxyisoflavone .


The molecule <smiles>CCCCCCC(CCCCCCCCCCC(O)=O)OP(O)(O)=O</smiles> <smiles>CCCCCCC(CCCCCCCCCCC(O)=O)OP(O)(O)=O</smiles> is A carboxyalkyl phosphate that is octadecanoic acid carrying a phosphonooxy substituent at position 12. Its functional parent is octadecanoic acid . It is a conjugate acid of 12-(phosphonooxy)octadecanoate(3-) . It is also related to or classified as carboxyalkyl phosphate .


The molecule <smiles>OS(=O)(=O)c1ccc2C(=O)c3cc(ccc3C(=O)c2c1)S(O)(=O)=O</smiles> <smiles>OS(=O)(=O)c1ccc2C(=O)c3cc(ccc3C(=O)c2c1)S(O)(=O)=O</smiles> is A member of the class of anthraquinones that is 9,10-anthraquinone substituted at positions 2 and 6 by sulfo groups. Its functional parent is 9,10-anthraquinone . It is a conjugate acid of anthraquinone-2,6-disulfonate . It is also related to or classified as anthraquinone , arenesulfonic acid .


The molecule <smiles>C12=CC(=CC=C2C(C(=CO1)C=3C=CC(=CC3)OC)=O)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O</smiles> <smiles>C12=CC(=CC=C2C(C(=CO1)C=3C=CC(=CC3)OC)=O)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O</smiles> is A 4'-methoxyisoflavone that is the 7-O-rutinosyl derivative of formononetin. It has the role of plant metabolite . Its functional parent is formononetin . It is also related to or classified as 4'-methoxyisoflavones  . It is also related to or classified as rutinoside  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>[Co++].CC([O-])=O.CC([O-])=O</smiles> <smiles>[Co++].CC([O-])=O.CC([O-])=O</smiles> is A cobalt salt in which the cobalt metal is in the +2 oxidation state and the counter-anion is acetate. It is also related to or classified as cobalt salt , acetate salt .


The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)ccc2C(=O)C[C@H](Oc12)c1ccc(O)cc1</smiles> <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)ccc2C(=O)C[C@H](Oc12)c1ccc(O)cc1</smiles> is A dihydroxyflavanone  that is (2S)-flavanone substituted by hydroxy groups at position 7 and 4' and a geranyl group at position 8. It has the role of plant metabolite . Its functional parent is (2S)-flavanone . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as dihydroxyflavanone .


The molecule <smiles>CCCCCCC(C\C=C\CCCCCCCC(O)=O)OP(O)(O)=O</smiles> <smiles>CCCCCCC(C\C=C\CCCCCCCC(O)=O)OP(O)(O)=O</smiles> is A carboxyalkyl phosphate that is (9E)-octadecenoic acid carrying a phosphonooxy substituent at position 12. Its functional parent is elaidic acid . It is a conjugate acid of (9E)-12-(phosphonooxy)octadecenoate(3-) . It is also related to or classified as carboxyalkyl phosphate .


The molecule <smiles>CC(C)(C=C)C1=Cc2c(O)c3ccc(=O)oc3c(c2OC1(C)C)C(C)(C)C=C</smiles> <smiles>CC(C)(C=C)C1=Cc2c(O)c3ccc(=O)oc3c(c2OC1(C)C)C(C)(C)C=C</smiles> is A member of the class of  coumarins that is 2H,8H-pyrano[3,2-g]chromen-2-one substituted by geminal methyl groups at position 8, a hydroxy group at position 5, and a 2-methylbut-3-en-2-yl group at positions 7 and 10. It has the role of plant metabolite .   It is also related to or classified as phenols  . It is also related to or classified as coumarins , organic heterotricyclic compound .


The molecule <smiles>CCCCCCC(C\C=C\CCCCCCCC([O-])=O)OP([O-])([O-])=O</smiles> <smiles>CCCCCCC(C\C=C\CCCCCCCC([O-])=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of 12-phosphonooxy-(9E)-octadecenoic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCCCC(C\C=C/CCCCCCCC(O)=O)OP(O)(O)=O</smiles> <smiles>CCCCCCC(C\C=C/CCCCCCCC(O)=O)OP(O)(O)=O</smiles> is A carboxyalkyl phosphate that is (9Z)-octadecenoic (oleic) acid carrying a phosphonooxy substituent at position 12. Its functional parent is oleic acid . It is a conjugate acid of (9Z)-12-(phosphonooxy)octadecenoate(3-) . It is also related to or classified as carboxyalkyl phosphate .


The molecule <smiles>CCCCCCCC[C@@H](O)[C@H](CCCCCCCC(O)=O)OP(O)(O)=O</smiles> <smiles>CCCCCCCC[C@@H](O)[C@H](CCCCCCCC(O)=O)OP(O)(O)=O</smiles> is A carboxyalkyl phosphate that is octadecanoic acid carrying phosphonooxy and hydroxy substituents at positions 9 and 10 respectively. Its functional parent is octadecanoic acid . It is a conjugate acid of (9S,10R)-10-hydroxy-9-(phosphonatooxy)octadecanoate . It is also related to or classified as hydroxy monocarboxylic acid , carboxyalkyl phosphate .


The molecule <smiles>CCCCCCC(CCCCCCCCCCC([O-])=O)OP([O-])([O-])=O</smiles> <smiles>CCCCCCC(CCCCCCCCCCC([O-])=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of 12-(phosphonooxy)octadecanoic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H]1O</smiles> is an anthocyanin cation that is cyanidin attached to a 2''-O-galloyl-beta-D-galactopyranosyl residue at position 3 via a glycosidic linkage. It has the role of plant metabolite . Its functional parent is cyanidin cation . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as beta-D-galactoside  . It is also related to or classified as anthocyanin cation  . It is also related to or classified as gallate ester , monosaccharide derivative .


The molecule <smiles>CCN=C=O</smiles> <smiles>CCN=C=O</smiles> is an isocyanate having an ethyl group attached to the nitrogen. It is also related to or classified as isocyanates .


The molecule <smiles>C\C=C(\C)C(=O)Oc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1</smiles> <smiles>C\C=C(\C)C(=O)Oc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1</smiles> is an enoate ester obtained by the formal condensation of the 4'-hydroxy group of luteolin 7-O-beta-D-glucoside with the carboxy group of angelic acid. It has the role of plant metabolite . Its functional parent is luteolin 7-O-beta-D-glucoside . Its functional parent is angelic acid . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as enoate ester  . It is also related to or classified as dihydroxyflavone , monosaccharide derivative .


The molecule <smiles>CCCCCCCC[C@@H](O)[C@H](CCCCCCCC([O-])=O)OP([O-])([O-])=O</smiles> <smiles>CCCCCCCC[C@@H](O)[C@H](CCCCCCCC([O-])=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of (9S,10R)-10-hydroxy-9-(phosphonatooxy)octadecanoic acid; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion , organophosphate oxoanion .


The molecule <smiles>CCCCCCC(O)C\C=C/CCCCCCCC([O-])=O</smiles> <smiles>CCCCCCC(O)C\C=C/CCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of (9Z)-12-hydroxyoctadec-9-enoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as hydroxy monounsaturated fatty acid anion .


The molecule <smiles>CCCCCCCC[C@@H](O)[C@@H](O)CCCCCCCC([O-])=O</smiles> <smiles>CCCCCCCC[C@@H](O)[C@@H](O)CCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of (9S,10R)-dihydroxyoctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as hydroxy fatty acid anion .


The molecule <smiles>CCCCCCC(O)C\C=C\CCCCCCCC([O-])=O</smiles> <smiles>CCCCCCC(O)C\C=C\CCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of (9E)-12-hydroxyoctadec-9-enoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as hydroxy monounsaturated fatty acid anion .


The molecule <smiles>O[C@H]1[C@@H](COC(=O)c2ccc(O)cc2)O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O</smiles> <smiles>O[C@H]1[C@@H](COC(=O)c2ccc(O)cc2)O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O</smiles> is A benzoate ester obtained by the formal condensation of 6''-hydroxy group of quercetin 3-O-beta-D-galactopyranoside with the carboxy group of 4-hydroxybenzoic acid. It has the role of plant metabolite . Its functional parent is 4-hydroxybenzoic acid . Its functional parent is quercetin 3-O-beta-D-galactopyranoside . It is also related to or classified as beta-D-galactoside  .  It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as benzoate ester , monosaccharide derivative , quercetin O-glycoside .


The molecule <smiles>O[C@H]1[C@H](O)[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)c(O)c2)[C@@H]1O</smiles> <smiles>O[C@H]1[C@H](O)[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)c(O)c2)[C@@H]1O</smiles> is A monosaccharide derivative that is  eriodictyol attached to a (6''-O-galloyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has the role of plant metabolite . Its functional parent is eriodictyol . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as gallate ester , trihydroxyflavanone , 3'-hydroxyflavanones , monosaccharide derivative .


The molecule <smiles>CCCCCCC(C\C=C/CCCCCCCC([O-])=O)OP([O-])([O-])=O</smiles> <smiles>CCCCCCC(C\C=C/CCCCCCCC([O-])=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of (9Z)-12-(phosphonooxy)octadecenoic acid; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>Cl.O=C1N(C[C@H]2CCCc3cccc1c23)[C@@H]1CN2CCC1CC2</smiles> <smiles>Cl.O=C1N(C[C@H]2CCCc3cccc1c23)[C@@H]1CN2CCC1CC2</smiles> is A hydrochloride obtained by combining palonosetron with one molar equivalent of hydrogen chloride; an antiemetic used in combination with netupitant (under the trade name Akynzeo) to treat nausea and vomiting in patients undergoing cancer chemotherapy. It has the role of serotonergic antagonist . It has the role of antiemetic . It is also related to or classified as hydrochloride .


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


The molecule <smiles>C[C@@H]1CC(=O)C=C(CO)[C@]11CC[C@H](C1)C(C)=C</smiles> <smiles>C[C@@H]1CC(=O)C=C(CO)[C@]11CC[C@H](C1)C(C)=C</smiles> is A sesquiterpenoid that is solavetivone substituted by a hydroxy group at position 15. It has the role of plant metabolite . Its functional parent is solavetivone . It is also related to or classified as primary alcohol  . It is also related to or classified as sesquiterpenoid , spiro compound , cyclic ketone .


The molecule <smiles>C[C@@H]1CC(=O)C=C(C)[C@]11CC[C@H](C1)C(C)=C</smiles> <smiles>C[C@@H]1CC(=O)C=C(C)[C@]11CC[C@H](C1)C(C)=C</smiles> is A cyclic ketone derived from spiro[4.5]dec-6-en-8-one by substitution of hydrogens by methyl groups at positions 6 and 10, and by an isopropenyl group at position 2 (the (2R,5S,10R)-diastereoisomer). It has the role of phytoalexin . It has the role of plant metabolite . It is also related to or classified as sesquiterpenoid , spiro compound , cyclic ketone .


The molecule <smiles>O=C1N(C[C@H]2CCCc3cccc1c23)[C@@H]1C[NH+]2CCC1CC2</smiles> <smiles>O=C1N(C[C@H]2CCCc3cccc1c23)[C@@H]1C[NH+]2CCC1CC2</smiles> is an organic cation obtained by protonation of the endocyclic tertiary amino group of palonosetron. It is a conjugate acid of palonosetron . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>COc1cc(CCCO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>COc1cc(CCCO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A primary alcohol that is dihydroconiferyl alcohol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. It has the role of plant metabolite . Its functional parent is dihydroconiferyl alcohol . It is also related to or classified as primary alcohol  . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as monomethoxybenzene , monosaccharide derivative .


The molecule <smiles>C[C@@H]1[C@@H](O)[C@H](O)C[C@H](C=O)[C@]11CC[C@H](C1)C(C)=C</smiles> <smiles>C[C@@H]1[C@@H](O)[C@H](O)C[C@H](C=O)[C@]11CC[C@H](C1)C(C)=C</smiles> is A vetispirane sesquiterpenoid that is  lubimin substituted by a hydroxy group at position 3. It has the role of plant metabolite . Its functional parent is lubimin . It is also related to or classified as aldehyde  . It is also related to or classified as diol  . It is also related to or classified as vetispirane sesquiterpenoid .


The molecule <smiles>CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccccc1C)N1CCN(C)CC1</smiles> <smiles>CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccccc1C)N1CCN(C)CC1</smiles> is A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoic acid with the secondary amino group of N-methyl-4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-amine; an antiemetic used in combination with palonosetron hydrochloride (under the trade name Akynzeo) to treat nausea and vomiting in patients undergoing cancer chemotherapy. It has the role of antiemetic . It has the role of neurokinin-1 receptor antagonist .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as organofluorine compound  . It is also related to or classified as toluenes , aminopyridine , N-alkylpiperazine , N-arylpiperazine .


The molecule <smiles>CCCCC[C@H](OO)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(=O)OC(CO)CO</smiles> <smiles>CCCCC[C@H](OO)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(=O)OC(CO)CO</smiles> is A 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin G2 with the 2-hydroxy group of glycerol. It has the role of human metabolite . Its functional parent is prostaglandin G2 .  It is also related to or classified as 2-monoglyceride  . It is also related to or classified as prostaglandins G  . It is also related to or classified as hydroperoxy fatty ester , olefinic compound , organic peroxide , bridged compound .


The molecule <smiles>O=C1N(C[C@H]2CCCc3cccc1c23)[C@@H]1CN2CCC1CC2</smiles> <smiles>O=C1N(C[C@H]2CCCc3cccc1c23)[C@@H]1CN2CCC1CC2</smiles> is an organic heterotricyclic compound that is an antiemetic used (as its hydrochloride salt) in combination with netupitant (under the trade name Akynzeo) to treat nausea and vomiting in patients undergoing cancer chemotherapy. It has the role of serotonergic antagonist . It has the role of antiemetic .   It is also related to or classified as delta-lactam  . It is also related to or classified as organic heterotricyclic compound , azabicycloalkane .


The molecule <smiles>[H+].COC(=O)c1ccc2\C(=C(\Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1</smiles> <smiles>[H+].COC(=O)c1ccc2\C(=C(\Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1</smiles> is an organic cation obtained by protonation of nintedanib. It is a conjugate acid of nintedanib . It is also related to or classified as organic cation .


The molecule <smiles>C\C(\C=C\[C@@]1(O)C(C)=CC(=O)C[C@@]1(C)CO)=C\C(O)=O</smiles> <smiles>C\C(\C=C\[C@@]1(O)C(C)=CC(=O)C[C@@]1(C)CO)=C\C(O)=O</smiles> is an  oxo monocarboxylic acid that is (+)-abscisic acid substituted by a hydroxy group at position 9'. It has the role of plant metabolite . Its functional parent is (+)-abscisic acid . It is also related to or classified as primary alcohol  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as oxo monocarboxylic acid .


The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(=O)OC(CO)CO</smiles> <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(=O)OC(CO)CO</smiles> is A 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin H2 with the 2-hydroxy group of glycerol. It has the role of human metabolite . Its functional parent is prostaglandin H2 . It is also related to or classified as 2-monoglyceride  . It is also related to or classified as prostaglandins H  . It is also related to or classified as secondary alcohol  . It is also related to or classified as olefinic compound , organic peroxide , bridged compound .


The molecule <smiles>CCCCCCC(O)C\C=C\CCCCCCCC(O)=O</smiles> <smiles>CCCCCCC(O)C\C=C\CCCCCCCC(O)=O</smiles> is A hydroxy fatty acid that is (9E)-octadec-9-enoic (elaidic) acid carrying a hydroxy substituent at position 12. Its functional parent is elaidic acid . It is a conjugate acid of (9E)-12-hydroxyoctadec-9-enoate .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy monounsaturated fatty acid , hydroxy fatty acid .


The molecule <smiles>COC(=O)c1ccc2\C(=C(\Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1</smiles> <smiles>COC(=O)c1ccc2\C(=C(\Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1</smiles> is A member of the class of oxindoles that is a kinase inhibitor used (in the form of its ethylsulfonate salt) for the treatment of idiopathic pulmonary fibrosis and cancer. It has the role of antifibrotic agent . It has the role of antineoplastic agent . It has the role of tyrosine kinase inhibitor . It has the role of angiogenesis inhibitor . It has the role of fibroblast growth factor receptor antagonist . It has the role of vascular endothelial growth factor receptor antagonist . It is also related to or classified as methyl ester  .    It is also related to or classified as enamine  . It is also related to or classified as aromatic amine , oxindoles , N-alkylpiperazine , aromatic ester , aromatic amide .


The molecule <smiles>CCS(O)(=O)=O.COC(=O)c1ccc2\C(=C(\Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1</smiles> <smiles>CCS(O)(=O)=O.COC(=O)c1ccc2\C(=C(\Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1</smiles> is an organosulfonate salt obtained by combining nintedanib with one molar equivalent of ethanesulfonic acid. A kinase inhibitor used for the treatment of idiopathic pulmonary fibrosis and cancer. It has the role of antifibrotic agent . It has the role of antineoplastic agent . It has the role of tyrosine kinase inhibitor . It has the role of angiogenesis inhibitor . It has the role of fibroblast growth factor receptor antagonist . It has the role of vascular endothelial growth factor receptor antagonist . It is also related to or classified as organosulfonate salt .


The molecule <smiles>NCCCCCCCCNP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O</smiles> <smiles>NCCCCCCCCNP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O</smiles> is A nucleoside triphosphate analogue that is GTP in which one of the OH groups at the gamma-position of the triphosphate is replaced by an 8-aminooctylamino group. It is also related to or classified as GTP  . It is also related to or classified as nucleoside triphosphate analogue .


The molecule <smiles>COc1cc(\C=C\C(=O)NCCc2c[nH]c3ccc(O)cc23)ccc1O</smiles> <smiles>COc1cc(\C=C\C(=O)NCCc2c[nH]c3ccc(O)cc23)ccc1O</smiles> is A member of the class of hydroxyindoles that is the N-feruloyl derivative of serotonin. It has the role of plant metabolite . Its functional parent is trans-ferulic acid . It is also related to or classified as secondary carboxamide  .  It is also related to or classified as phenols  . It is also related to or classified as cinnamamides , aromatic ether , hydroxyindoles .


The molecule <smiles>Cc1cnc(cn1)C(=O)N[C@H]1CCCCC\C=C/[C@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C1=O)Oc1nc2ccccc2c2ccccc12)C(=O)NS(=O)(=O)C1CC1</smiles> <smiles>Cc1cnc(cn1)C(=O)N[C@H]1CCCCC\C=C/[C@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C1=O)Oc1nc2ccccc2c2ccccc12)C(=O)NS(=O)(=O)C1CC1</smiles> is an azamacrocycle which is used which is in combination with dasabuvir sodium hydrate, ombitasvir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has the role of antiviral drug . It has the role of hepatitis C protease inhibitor . It is also related to or classified as lactam  .       It is also related to or classified as N-sulfonylcarboxamide  . It is also related to or classified as aromatic ether , pyrazines , phenanthridines , cyclopropanes , azamacrocycle , aromatic amide .


The molecule <smiles>CC(C)=CCc1c(O)ccc2C(=O)CC(Oc12)c1ccc(O)cc1O</smiles> <smiles>CC(C)=CCc1c(O)ccc2C(=O)CC(Oc12)c1ccc(O)cc1O</smiles> is A trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 7, 2' and 4' and a prenyl group at position 8. It has the role of plant metabolite . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as trihydroxyflavanone .


The molecule <smiles>OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)c2c(O)ccc3c2occ(-c2ccc(O)cc2)c3=O)[C@@H]1O</smiles> <smiles>OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)c2c(O)ccc3c2occ(-c2ccc(O)cc2)c3=O)[C@@H]1O</smiles> is A flavone C-glycoside that is 7,4'-dihydroxyflavone substituted by a 6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has the role of plant metabolite . It is also related to or classified as dihydroxyflavone , flavone C-glycoside .


The molecule <smiles>COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)[C@@H]1CC[C@H](N1c1ccc(cc1)C(C)(C)C)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)cc1</smiles> <smiles>COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)[C@@H]1CC[C@H](N1c1ccc(cc1)C(C)(C)C)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)cc1</smiles> is A dipeptide derivative which is used which is in combination with dasabuvir sodium hydrate, paritaprevir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has the role of antiviral drug . It has the role of hepatitis C virus nonstructural protein 5A inhibitor . Its functional parent is Val-Pro .   It is also related to or classified as dipeptide  . It is also related to or classified as carbamate ester , pyrrolidines , aromatic amide .


The molecule <smiles>O.[Na+].COc1c(cc(cc1C(C)(C)C)-n1ccc(=O)[nH]c1=O)-c1ccc2cc([N-]S(C)(=O)=O)ccc2c1</smiles> <smiles>O.[Na+].COc1c(cc(cc1C(C)(C)C)-n1ccc(=O)[nH]c1=O)-c1ccc2cc([N-]S(C)(=O)=O)ccc2c1</smiles> is A hydrate that is the monohydrate form of dasabuvir sodium; used in combination with ombitasvir, paritaprevir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has the role of antiviral drug . It has the role of nonnucleoside hepatitis C virus polymerase inhibitor . It is also related to or classified as hydrate .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(O)(=O)OC[C@@H](O)CO</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP(O)(=O)OC[C@@H](O)CO</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as (9Z)-hexadec-9-enoyl (pamitoleoyl) and octadecanoyl (stearoyl) respectively. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)  .


The molecule <smiles>OC(=O)c1cn(C2CC2)c2c(C#N)c(N3C[C@@H]4NCCO[C@H]4C3)c(F)cc2c1=O</smiles> <smiles>OC(=O)c1cn(C2CC2)c2c(C#N)c(N3C[C@@H]4NCCO[C@H]4C3)c(F)cc2c1=O</smiles> is A quinolone that is 4-oxo-1,4-dihydroquinoline-3-carboxylic acid which is substituted at positions 1, 6, 7 and 8 by cyclopropyl, fluoro, hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl and cyano groups respectively; an antibiotic used for treatment of acute otitis externa (swimmer's ear) caused by the bacteria Pseudomonas aeruginosa and Staphylococcus aureus. It has the role of antimicrobial agent . It has the role of antibacterial drug . It is also related to or classified as nitrile  .   It is also related to or classified as organofluorine compound  . It is also related to or classified as quinolone , monocarboxylic acid , secondary amino compound , tertiary amino compound , cyclopropanes .


The molecule <smiles>[Na+].COc1c(cc(cc1C(C)(C)C)-n1ccc(=O)[nH]c1=O)-c1ccc2cc([N-]S(C)(=O)=O)ccc2c1</smiles> <smiles>[Na+].COc1c(cc(cc1C(C)(C)C)-n1ccc(=O)[nH]c1=O)-c1ccc2cc([N-]S(C)(=O)=O)ccc2c1</smiles> is an organic sodium salt having dasabuvir(1-) as the counterion; used (in the form of the hydrate) in combination with ombitasvir, paritaprevir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has the role of antiviral drug . It has the role of nonnucleoside hepatitis C virus polymerase inhibitor . It is also related to or classified as organic sodium salt .


The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)NCCO</smiles> <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)NCCO</smiles> is an N-acylethanolamine resulting from the formal condensation of the carboxy group 11-epi-prostaglandin F2alpha with the amino group of ethanolamine. Its functional parent is 11-epi-prostaglandin F2alpha . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as N-acylethanolamine  .


The molecule <smiles>C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C([O-])=O</smiles> <smiles>C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C([O-])=O</smiles> is A penicillinate anion that is the conjugate base of tazobactam, obtained by deprotonation of the carboxy group. It is also related to or classified as penicillinate anion  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is 1-phosphatidyl-1D-myo-inositol in which the 1- and 2-acyl groups are specified as (5Z,8Z,11Z,14Z,17Z)-docosapent-5,8,11,14,17-enoyl and octadecanoyl (stearoyl) respectively. It is also related to or classified as 1-phosphatidyl-1D-myo-inositol  .


The molecule <smiles>CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)NCCO)[C@@H](O)CC1=O</smiles> <smiles>CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)NCCO)[C@@H](O)CC1=O</smiles> is an N-acylethanolamine resulting from the formal condensation of the carboxy group of prostaglandin D2 with the amino group of ethanolamine. Its functional parent is prostaglandin D2 . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as N-acylethanolamine  .


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A N-acylsphingosine in which the ceramide N-acyl group is specified as arachidonoyl. Its functional parent is arachidonic acid . It is also related to or classified as N-acylsphingosine  .


The molecule <smiles>O.O.O.O.CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@H](C[C@H]1NC(N)=N)C(O)=O</smiles> <smiles>O.O.O.O.CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@H](C[C@H]1NC(N)=N)C(O)=O</smiles> is A hydrate that is the trihydrate form of peramivir. Used for the treatment of acute uncomplicated influenza in patients 18 years and older who have been symptomatic for no more than two days. It has the role of antiviral drug . It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor . It is also related to or classified as hydrate .


The molecule <smiles>COc1c(cc(cc1C(C)(C)C)-n1ccc(=O)[nH]c1=O)-c1ccc2cc([N-]S(C)(=O)=O)ccc2c1</smiles> <smiles>COc1c(cc(cc1C(C)(C)C)-n1ccc(=O)[nH]c1=O)-c1ccc2cc([N-]S(C)(=O)=O)ccc2c1</smiles> is an organic nitrogen anion obtained by deprotonation of the sulfonamide nitrogen of dasabuvir. It is also related to or classified as organic nitrogen anion .


The molecule <smiles>C1=C(C=C2C(=C1)C=C(C=C2)C3=CC(=CC(=C3OC)C(C)(C)C)N4C=CC(NC4=O)=O)NS(C)(=O)=O</smiles> <smiles>C1=C(C=C2C(=C1)C=C(C=C2)C3=CC(=CC(=C3OC)C(C)(C)C)N4C=CC(NC4=O)=O)NS(C)(=O)=O</smiles> is A member of the class of pyrimidone, which is (as the monohydrate of its sodium salt) in combination with ombitasvir, paritaprevir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has the role of antiviral drug . It has the role of nonnucleoside hepatitis C virus polymerase inhibitor . Its functional parent is uracil .  It is also related to or classified as sulfonamide  . It is also related to or classified as naphthalenes , aromatic ether , pyrimidone .


The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A phytoceramide in which the N-acyl group is specified as arachidonoyl. Its functional parent is arachidonic acid . It is also related to or classified as N-acylphytosphingosine  .


The molecule <smiles>[Na+].C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C([O-])=O</smiles> <smiles>[Na+].C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C([O-])=O</smiles> is an organic sodium salt having tazobactam(1-) as the counterion; used in combination with ceftolozane sulfate for treatment of complicated intra-abdominal infections and complicated urinary tract infections. It has the role of antimicrobial agent . It has the role of antiinfective agent . It has the role of EC 3.5.2.6 (beta-lactamase) inhibitor . It is also related to or classified as organic sodium salt .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is an N-acyllysophosphatidylethanolamine(1-) in which the N-acyl group is specified as stearoyl (octadecanoyl) while the phosphatidyl acyl group is specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is also related to or classified as N-acyllysophosphatidylethanolamine(1-)  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is an N-acyllysophosphatidylethanolamine(1-) in which the N-acyl group is specified as palmitoyl (hexadecanoyl) while the phosphatidyl acyl group is specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is also related to or classified as N-acyllysophosphatidylethanolamine(1-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is an N-acyllysophosphatidylethanolamine in which the N-acyl group is specified as stearoyl (octadecanoyl) while the phosphatidyl acyl group is specified as oleoyl (9Z-octadecenoyl). Its functional parent is oleic acid . Its functional parent is octadecanoic acid . It is a conjugate acid of N-stearoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine(1-) . It is also related to or classified as N-acyllysophosphatidylethanolamine  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is an N-acyllysophosphatidylethanolamine(1-) in which the N-acyl group is specified as icosanoyl while the phosphatidyl acyl group is specified as oleoyl; major species at pH 7.3. It is also related to or classified as N-acyllysophosphatidylethanolamine(1-)  .


The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A dihydroceramide in which the N-acyl group is specified as arachidonoyl. Its functional parent is arachidonic acid . It is also related to or classified as N-acylsphinganine  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is an N-acyllysophosphatidylethanolamine(1-) in which both the N- and O-acyl group are specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is also related to or classified as N-acyllysophosphatidylethanolamine(1-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is an N-acyllysophosphatidylethanolamine in which the N-acyl group is specified as icosanoyl while the phosphatidyl acyl group is specified as oleoyl; major species at pH 7.3. Its functional parent is oleic acid . Its functional parent is icosanoic acid . It is a conjugate acid of N-icosanoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine(1-) . It is also related to or classified as N-acyllysophosphatidylethanolamine  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCCNC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCCNC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is an N-acyllysophosphatidylethanolamine(1-) in which the N-acyl group is specified as arachidonoyl while the phosphatidyl acyl group is specified as oleoyl; major species at pH 7.3. It is also related to or classified as N-acyllysophosphatidylethanolamine(1-)  .


The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A phytoceramide in which the N-acyl group is specified as oleoyl (9Z-octadecenoyl). Its functional parent is oleic acid . It is also related to or classified as N-acylphytosphingosine  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)NCCOP(O)(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)NCCOP(O)(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is an N-acyllysophosphatidylethanolamine in which both the N- and O-acyl group are specified as oleoyl (9Z-octadecenoyl). Its functional parent is oleic acid . It is a conjugate acid of N,1-dioleoyl-sn-glycero-3-phosphoethanolamine(1-) . It is also related to or classified as N-acyllysophosphatidylethanolamine  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)CO</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)CO</smiles> is an N-acyl-sn-glycero-3-phosphoethanolamine(1-) in which the N-acyl group is specified as octadecanoyl (stearoyl); major species at pH 7.3. It is also related to or classified as N-acyl-sn-glycero-3-phosphoethanolamine(1-)  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCCNC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCCNC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is an N-acyllysophosphatidylethanolamine in which the N-acyl group is specified as arachidonoyl while the phosphatidyl acyl group is specified as oleoyl. Its functional parent is arachidonic acid . Its functional parent is oleic acid . It is a conjugate acid of N-arachidonoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine(1-) . It is also related to or classified as N-acyllysophosphatidylethanolamine  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@H](O)CO</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@H](O)CO</smiles> is an N-acyl-sn-glycero-3-phosphoethanolamine in which the N-acyl group is specified as octadecanoyl (stearoyl). Its functional parent is octadecanoic acid . It is a conjugate acid of N-octadecanoyl-sn-glycero-3-phosphoethanolamine(1-) . It is also related to or classified as N-acyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)CO</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)CO</smiles> is an N-acyl-sn-glycero-3-phosphoethanolamine(1-) in which the N-acyl group is specified as hexadecanoyl; major species at pH 7.3. It is also related to or classified as N-acyl-sn-glycero-3-phosphoethanolamine(1-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)CO</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)CO</smiles> is an N-acyl-sn-glycero-3-phosphoethanolamine(1-) in which the N-acyl group is specified as icosanoyl; major species at pH 7.3. It is also related to or classified as N-acyl-sn-glycero-3-phosphoethanolamine(1-)  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCOC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCCOC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1-alkyl-2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-(9Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is also related to or classified as 1-alkyl-2-acyl-sn-glycero-3-phosphate(2-)  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCOC[C@H](COP(O)(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCCOC[C@H](COP(O)(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1-alkyl-2-acyl-sn-glycerol 3-phosphate in which the alkyl and the acyl groups at positions 1 and 2 are specified as 9Z-octadecenyl and arachidonoyl respectively. Its functional parent is arachidonic acid . It is a conjugate acid of 1-(9Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphate(2-) . It is also related to or classified as 1-alkyl-2-acyl-sn-glycerol 3-phosphate  .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCOP(O)(=O)OC[C@H](O)CO</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCOP(O)(=O)OC[C@H](O)CO</smiles> is an N-acyl-sn-glycero-3-phosphoethanolamine in which the N-acyl group is specified as arachidonoyl (5Z,8Z,11Z,14Z-icosatetraenoyl). Its functional parent is arachidonic acid . It is a conjugate acid of N-arachidonoyl-sn-glycero-3-phosphoethanolamine(1-) . It is also related to or classified as N-acyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@H](O)CO</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@H](O)CO</smiles> is an N-acyl-sn-glycero-3-phosphoethanolamine in which the N-acyl group is specified as icosanoyl. Its functional parent is icosanoic acid . It is a conjugate acid of N-icosanoyl-sn-glycero-3-phosphoethanolamine(1-) . It is also related to or classified as N-acyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>Cc1cc(ccc1O)C(O)=O</smiles> <smiles>Cc1cc(ccc1O)C(O)=O</smiles> is A monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted by a methyl group at position 3. It has the role of human blood serum metabolite . It is also related to or classified as monohydroxybenzoic acid , toluenes .


The molecule <smiles>CCC1CCC(=O)O1</smiles> <smiles>CCC1CCC(=O)O1</smiles> is A gamma-lactone that is oxolan-2-one substituted by an ethyl group at position 5. It has the role of human blood serum metabolite . It is also related to or classified as butan-4-olide .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)NCCOP(O)(=O)OC[C@H](O)CO</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)NCCOP(O)(=O)OC[C@H](O)CO</smiles> is an N-acyl-sn-glycero-3-phosphoethanolamine in which the N-acyl group is specified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is a conjugate acid of N-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphoethanolamine(1-) . It is also related to or classified as N-acyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)CO</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)CO</smiles> is an N-acyl-sn-glycero-3-phosphoethanolamine(1-) in which the N-acyl group is specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is also related to or classified as N-acyl-sn-glycero-3-phosphoethanolamine(1-)  .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)NCCOP([O-])(=O)OC[C@H](O)CO</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)NCCOP([O-])(=O)OC[C@H](O)CO</smiles> is an N-acyl-sn-glycero-3-phosphoethanolamine(1-) in which the N-acyl group is specified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl; major species at pH 7.3. It is also related to or classified as N-acyl-sn-glycero-3-phosphoethanolamine(1-)  .


The molecule <smiles>CCCCCCCC(=O)OCC(O)CO</smiles> <smiles>CCCCCCCC(=O)OCC(O)CO</smiles> is A 1-monoglyceride that has octanoyl as the acyl group. It is also related to or classified as 1-monoglyceride  . It is also related to or classified as octanoate ester  .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)NCCO</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)NCCO</smiles> is an N-acylethanolamine 22:6 that is the ethanolamide of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is also related to or classified as N-acylethanolamine 22:6  . It is also related to or classified as endocannabinoid .


The molecule <smiles>CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)OCC(O)CO)[C@@H](O)CC1=O</smiles> <smiles>CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)OCC(O)CO)[C@@H](O)CC1=O</smiles> is A 1-monoglyceride resulting from the condensation of the carboxy group of prostaglandin D2 with the 1-hydroxy group of glycerol. It has the role of human metabolite . Its functional parent is prostaglandin D2 . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as prostaglandins D  . It is also related to or classified as 1-monoglyceride  . It is also related to or classified as alicyclic ketone .


The molecule <smiles>OC[C@@H](O)[C@@H](O)C(=O)[C@@H](O)C([O-])=O</smiles> <smiles>OC[C@@H](O)[C@@H](O)C(=O)[C@@H](O)C([O-])=O</smiles> is A keto-D-gluconate that is the conjugate base of 3-dehydro-D-gluconic acid, obtained by deprotonation of the carboxy group.  It is also related to or classified as 3-oxo monocarboxylic acid anion  . It is also related to or classified as keto-D-gluconate .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)NCCO</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(=O)NCCO</smiles> is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of eicosanoic acid. Its functional parent is icosanoic acid . It is also related to or classified as N-(long-chain-acyl)ethanolamine  . It is also related to or classified as N-(saturated fatty acyl)ethanolamine  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)NCCOP(O)(=O)OC[C@H](O)CO</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)NCCOP(O)(=O)OC[C@H](O)CO</smiles> is an N-acyl-sn-glycero-3-phosphoethanolamine in which the N-acyl group is specified as oleoyl (9Z-octadecenoyl). Its functional parent is oleic acid . It is a conjugate acid of N-oleoyl-sn-glycero-3-phosphoethanolamine(1-) . It is also related to or classified as N-acyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>CCCCCCCCCCCCCC(=O)NCCO</smiles> <smiles>CCCCCCCCCCCCCC(=O)NCCO</smiles> is an N-(long-chain-acyl)ethanolamine resulting from the formal condensation of the carboxy group of tetradecanoic acid (myristic acid) with the amino group of ethanolamine. Its functional parent is tetradecanoic acid . It is also related to or classified as N-(long-chain-acyl)ethanolamine  . It is also related to or classified as N-(saturated fatty acyl)ethanolamine  .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCOP([O-])(=O)OC[C@H](O)CO</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCOP([O-])(=O)OC[C@H](O)CO</smiles> is an N-acyl-sn-glycero-3-phosphoethanolamine(1-) in which the N-acyl group is specified as arachidonoyl (5Z,8Z,11Z,14Z-icosatetraenoyl); major species at pH 7.3. It is also related to or classified as N-acyl-sn-glycero-3-phosphoethanolamine(1-)  .


The molecule <smiles>OC[C@@H](O)[C@@H](O)C(=O)[C@@H](O)C(O)=O</smiles> <smiles>OC[C@@H](O)[C@@H](O)C(=O)[C@@H](O)C(O)=O</smiles> is A ketoaldonic acid that is D-gluconic acid in which the hydroxy group at position 3 has been oxidised to the corresponding ketone. Its functional parent is D-gluconic acid . It is a conjugate acid of 3-dehydro-D-gluconate . It is also related to or classified as hydroxy monocarboxylic acid , 3-oxo monocarboxylic acid , keto-D-gluconic acid .


The molecule <smiles>CCCCCCCCCCCC(=O)NCCO</smiles> <smiles>CCCCCCCCCCCC(=O)NCCO</smiles> is an N-(long-chain-acyl)ethanolamine resulting from the formal condensation of the carboxy group of dodecanoic acid (myristic acid) with the amino group of ethanolamine. Its functional parent is dodecanoic acid . It is also related to or classified as N-(long-chain-acyl)ethanolamine  . It is also related to or classified as N-(saturated fatty acyl)ethanolamine  .


The molecule <smiles>[Cl-].CCCc1ncc(C[n+]2ccccc2C)c(N)n1</smiles> <smiles>[Cl-].CCCc1ncc(C[n+]2ccccc2C)c(N)n1</smiles> is an organic chloride salt having 1-[(4-amino-2-propylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium as the counterion. Used for prevention of coccidiosis in poultry and cattle. It has the role of coccidiostat . It is also related to or classified as organic chloride salt , pyridinium salt .


The molecule <smiles>CC(=O)CC(=O)OC\C=C(/C)CCC=C(C)C</smiles> <smiles>CC(=O)CC(=O)OC\C=C(/C)CCC=C(C)C</smiles> is A monoterpenoid that is the carboxylic ester obtained by the formal condensation of  geraniol with acetoacetic acid. It has the role of human blood serum metabolite . Its functional parent is acetoacetic acid . Its functional parent is geraniol .  It is also related to or classified as carboxylic ester  . It is also related to or classified as monoterpenoid .


The molecule <smiles>CCCCCCCCCCCCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</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 (5Z)-icosenoic acid. It is a conjugate acid of (5Z)-icosenoyl-CoA(4-) .  It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as monounsaturated fatty acyl-CoA .


The molecule <smiles>CCCCC\C=C\C=C1/[C@@H](C\C=C/CCCC(=O)OC(CO)CO)C=CC1=O</smiles> <smiles>CCCCC\C=C\C=C1/[C@@H](C\C=C/CCCC(=O)OC(CO)CO)C=CC1=O</smiles> is A 2-monoglyceride resulting from the condensation of the carboxy group of 15-deoxy-Delta(12,14)-prostaglandin J2 with the  hydroxy group at position 2 of glycerol. Its functional parent is 15-deoxy-Delta(12,14)-prostaglandin J2 . It is also related to or classified as 2-monoglyceride  . It is also related to or classified as prostaglandins J  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC</smiles> is A dipalmitoyl phosphatidylglycerol in which the stereocentre of the acylated glycerol portion has R-configuration. It is a conjugate acid of 1,2-dihexadecanoyl-sn-glycero-3-phosphoglycerol(1-) . It is also related to or classified as dipalmitoyl phosphatidylglycerol  .


The molecule <smiles>C[C@H]1CCc2cc(F)cc3c2n1cc(C(O)=O)c3=O</smiles> <smiles>C[C@H]1CCc2cc(F)cc3c2n1cc(C(O)=O)c3=O</smiles> is A 9-fluoro-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid that is the (S)-enantiomer of flumequine. It is also related to or classified as 9-fluoro-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid  .


The molecule <smiles>CCCc1ncc(C[n+]2ccccc2C)c(N)n1</smiles> <smiles>CCCc1ncc(C[n+]2ccccc2C)c(N)n1</smiles> is A pyridinium ion that is the cationic portion of amprolium, a veterinary drug which is used for prevention of coccidiosis in poultry and cattle. It has the role of coccidiostat . It is also related to or classified as pyridinium ion .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC</smiles> is A phosphatidylglycerol(1-) that is the conjugate base of 1,2-dihexadecanoyl-sn-glycero-3-phosphoglycerol obtained by deprotonation of the phosphate hydroxy group; major species at pH 7.3. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoglycerol(1-)  . It is also related to or classified as phosphatidylglycerol(1-)  .


The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC</smiles> is A dihydroceramide in which the ceramide N-acyl group is specified as dodecanoyl (lauroyl). Its functional parent is dodecanoic acid . It is also related to or classified as N-acylsphinganine  .


The molecule <smiles>C[C@@H]1CCc2cc(F)cc3c2n1cc(C(O)=O)c3=O</smiles> <smiles>C[C@@H]1CCc2cc(F)cc3c2n1cc(C(O)=O)c3=O</smiles> is A 9-fluoro-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid that is the (R)-enantiomer of flumequine. It is also related to or classified as 9-fluoro-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid  .


The molecule <smiles>CC1CCc2cc(F)cc3c2n1cc(C(O)=O)c3=O</smiles> <smiles>CC1CCc2cc(F)cc3c2n1cc(C(O)=O)c3=O</smiles> is A member of the class of pyridoquinolines that is 1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline carrying additional carboxy, methyl and fluoro substituents at positions 2, 5 and 9 respectively. It is also related to or classified as organofluorine compound  . It is also related to or classified as pyridoquinoline , 3-oxo monocarboxylic acid , quinolone antibiotic .


The molecule <smiles>CCCCCCCCCCCCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (5Z)-icosenoyl-CoA; major species at pH 7.3. It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCC\C=C/CCCCCCCC</smiles> is an N-icosenoylsphingosine in which the double bond is located at position 11 (the Z-geoisomer). Its functional parent is (11Z)-icos-11-enoic acid . It is also related to or classified as N-icosenoylsphingosine  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCNC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCNC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as arachidonoyl while the phosphatidyl acyl groups are both specified as oleoyl. Its functional parent is arachidonic acid . Its functional parent is oleic acid . It is a conjugate acid of N-arachidonoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-) . It is also related to or classified as N-acylphosphatidylethanolamine  .


The molecule <smiles>C\C=C1/[C@@H](C)C(=O)N/C/1=C\C1=N\C(=C/c2[nH]c(C[C@H]3NC(=O)C(C=C)=C3C)c(C)c2CCC(O)=O)\C(CCC(O)=O)=C1C</smiles> <smiles>C\C=C1/[C@@H](C)C(=O)N/C/1=C\C1=N\C(=C/c2[nH]c(C[C@H]3NC(=O)C(C=C)=C3C)c(C)c2CCC(O)=O)\C(CCC(O)=O)=C1C</smiles> is the (3E)-isomer of phycoerythrobilin. It is a conjugate acid of (3E)-phycoerythrobilin(2-) . It is also related to or classified as phycoerythrobilin .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCNC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCNC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as arachidonoyl while the phosphatidyl acyl groups are both specified as oleoyl; major species at pH 7.3. It is also related to or classified as N-arachidonoyl-1,2-diacyl-sn-glycero-3-phosphoethanolamine(1-)  . It is also related to or classified as N-acylphosphatidylethanolamine(1-)  .


The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCC\C=C/CCCCCCCC</smiles> is an N-icosenoylphytosphingosine in which the double bond is located at position 11 (the Z-geoisomer). Its functional parent is (11Z)-icos-11-enoic acid . It is also related to or classified as N-icosenoylphytosphingosine  .


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@H]1OP([O-])([O-])=O</smiles> <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@H]1OP([O-])([O-])=O</smiles> is A carbohydrate acid derivative anion obtained by deprotonation of the carboxy, phosphate and diphosphate functions of (Kdo)2-lipid A 1-diphosphate; major species at pH 7.3. It is also related to or classified as an alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-lipid A 1-diphosphate(7-)  . It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as carbohydrate acid derivative anion , anionic phospholipid .


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(=O)OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@H]1OP(O)(O)=O</smiles> <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(=O)OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@H]1OP(O)(O)=O</smiles> is A lipid A derivative, comprising lipid A glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and having a diphosphate in place of the phosphate group at position 1. Its functional parent is lipid A (E. coli) . It is a conjugate acid of (Kdo)2-lipid A 1-diphosphate(7-) (E. coli) .  It is also related to or classified as dodecanoate ester  . It is also related to or classified as tetradecanoate ester  . It is also related to or classified as lipid As .


The molecule <smiles>[H][C@]1(CC2=C(C)C(CCC([O-])=O)=C(N2)\C=C2/N=C(/C=C3\NC(=O)[C@H](C)\C\3=C/C)C(C)=C2CCC([O-])=O)NC(=O)C(C=C)=C1C</smiles> <smiles>[H][C@]1(CC2=C(C)C(CCC([O-])=O)=C(N2)\C=C2/N=C(/C=C3\NC(=O)[C@H](C)\C\3=C/C)C(C)=C2CCC([O-])=O)NC(=O)C(C=C)=C1C</smiles> is A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (3E)-phycoerythrobilin; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as linear tetrapyrrole anion .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)NCCOP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)NCCOP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is an N-acylphosphatidylethanolamine in which the N-acyl group and the phosphatidyl acyl groups are specified as oleoyl (9Z-octadecenoyl). Its functional parent is oleic acid . It is a conjugate acid of N,1,2-trioleoyl-sn-glycero-3-phosphoethanolamine(1-) . It is also related to or classified as N-oleoyl-1,2-diacyl-sn-glycero-3-phosphoethanolamine  . It is also related to or classified as N-acylphosphatidylethanolamine  .