The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](COC(=O)Nc2ccc(Cl)cc2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](COC(=O)Nc2ccc(Cl)cc2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A glycophytoceramide having a 6-O-[(4-chlorophenyl)carbamoyl]-alpha-D-galactopyranosyl residue at the O-1 position and an hexacosanoyl group attached to the nitrogen. It is also related to or classified as glycophytoceramide .


The molecule <smiles>O[C@H]([C@H](OC(=O)\C=C\c1ccc(O)cc1)C(O)=O)C(O)=O</smiles> <smiles>O[C@H]([C@H](OC(=O)\C=C\c1ccc(O)cc1)C(O)=O)C(O)=O</smiles> is A cinnamate ester obtained by formal condensation of the carboxy group of trans-coumaric acid with one of the hydroxy groups of meso-tartaric acid. It has the role of metabolite . Its functional parent is meso-tartaric acid . Its functional parent is trans-4-coumaric acid . It is also related to or classified as p-coutaric acid  .


The molecule <smiles>[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(CO[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O)CO)NC([C@H](O)CCCCCCCCCCCCCCCCCCCCCC)=O</smiles> <smiles>[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(CO[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O)CO)NC([C@H](O)CCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A galactosylceramide sulfate in which the sulfo group is located at position 3 and the ceramide N-acyl group is specified as (R)-2-hydroxylignoceroyl. Its functional parent is (R)-2-hydroxylignoceric acid . It is a conjugate acid of 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxylignoceroyl]sphingosine(1-) . It is also related to or classified as galactosylceramide sulfate  . It is also related to or classified as N-acyl-beta-D-galactosylsphingosine  .


The molecule <smiles>COc1ccc(C[C@H]2N(C)CCc3cc(OC)c(OC)cc23)cc1O</smiles> <smiles>COc1ccc(C[C@H]2N(C)CCc3cc(OC)c(OC)cc23)cc1O</smiles> is the (R)-enantiomer of laudanine. Its functional parent is (R)-norlaudanosoline . It is also related to or classified as laudanine  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](COC(=O)Nc2cccc3ccccc23)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](COC(=O)Nc2cccc3ccccc23)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A glycophytoceramide having a 6-O-(1-naphthylcarbamoyl)-alpha-D-galactopyranosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It is also related to or classified as glycophytoceramide .


The molecule <smiles>Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O</smiles> <smiles>Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O</smiles> is A single-stranded DNA oligonucleotide comprised of four deoxyadenosine and three thymidine residues connected by 3'->5' phosphodiester linkages in the sequence AATTTAA. It is also related to or classified as single-stranded DNA oligonucleotide .


The molecule <smiles>CC(C(O)=O)c1ccc2oc(nc2c1)-c1ccc(Cl)cc1</smiles> <smiles>CC(C(O)=O)c1ccc2oc(nc2c1)-c1ccc(Cl)cc1</smiles> is A monocarboxylic acid that is propionic acid substituted at position 2 by a 2-(4-chlorophenyl)-1,3-benzoxazol-5-yl group. It was used as a non-steroidal anti-inflammatory drug until 1982 when it was withdrawn from the market due to adverse side-effects including liver necrosis, photosensitivity, and carcinogenicity in animals. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . It has the role of antipsoriatic . It has the role of hepatotoxic agent . It has the role of nephrotoxic agent . It has the role of protein kinase C agonist . It has the role of EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor . Its functional parent is propionic acid . It is also related to or classified as monocarboxylic acid , 1,3-benzoxazoles , monochlorobenzenes .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is an AMP-sugar in which the 2'-hydroxy group of AMP carries a 5-phospho-beta-D-ribosyl substituent. Monomer unit of poly(ADP-Rib) [poly(adenosine diphosphate ribose)]. It is also related to or classified as AMP-sugar  .


The molecule <smiles>COc1ccc(CC2N(C)CCc3cc(OC)c(OC)cc23)cc1O</smiles> <smiles>COc1ccc(CC2N(C)CCc3cc(OC)c(OC)cc23)cc1O</smiles> is A racemate composed of equimolar amounts of (R)- and (S)-laudanosoline. It is also related to or classified as racemate .


The molecule <smiles>COc1cc(\C=C/C(O)=O)ccc1O</smiles> <smiles>COc1cc(\C=C/C(O)=O)ccc1O</smiles> is A ferulic acid consisting of cis-cinnamic acid bearing methoxy and hydroxy substituents at positions 3 and 4 respectively on the phenyl ring. It has the role of platelet aggregation inhibitor . It has the role of plant metabolite . Its functional parent is cis-cinnamic acid . It is also related to or classified as ferulic acid  .


The molecule <smiles>COc1cc(\C=C\C(=O)O[C@H]([C@@H](O)C(O)=O)C(O)=O)ccc1O</smiles> <smiles>COc1cc(\C=C\C(=O)O[C@H]([C@@H](O)C(O)=O)C(O)=O)ccc1O</smiles> is A cinnamate ester obtained by formal condensation of the carboxy group of trans-ferulic acid with one of the hydroxy groups of L-tartaric acid. It has the role of metabolite . Its functional parent is L-tartaric acid . Its functional parent is trans-ferulic acid . It is also related to or classified as fertaric acid  .


The molecule <smiles>COc1cc(\C=C/C(=O)O[C@H]([C@@H](O)C(O)=O)C(O)=O)ccc1O</smiles> <smiles>COc1cc(\C=C/C(=O)O[C@H]([C@@H](O)C(O)=O)C(O)=O)ccc1O</smiles> is A cinnamate ester obtained by formal condensation of the carboxy group of cis-ferulic acid with one of the hydroxy groups of L-tartaric acid. It has the role of metabolite . Its functional parent is L-tartaric acid . Its functional parent is cis-ferulic acid . It is also related to or classified as fertaric acid  .


The molecule <smiles>CCCCC(C(O)=O)C(=O)N(Nc1ccccc1)c1ccccc1</smiles> <smiles>CCCCC(C(O)=O)C(=O)N(Nc1ccccc1)c1ccccc1</smiles> is A carbohydrazide obtained by formal condensation of one of the carboxy groups from butylmalonic acid with the hydrazino group of 1,2-diphenylhydrazine. Used (as its calcium semihydrate) for treatment of rheumatoid arthritis. It has the role of non-steroidal anti-inflammatory drug . It has the role of antipyretic . Its functional parent is malonic acid . It is a conjugate acid of bumadizone(1-) .  It is also related to or classified as carbohydrazide  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is an AMP-sugar in which the 2'-hydroxy group of AMP carries a 5-phospho-beta-D-ribosyl substituent, the 2-hydroxy group of which itself carries a further 5-phospho-beta-D-ribosyl substituent. Branched portion of poly(ADP-Rib) [poly(adenosine diphosphate ribose)]. It is also related to or classified as AMP-sugar  .


The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@@H](OC(=O)[C@H]4O[C@@]34[C@]1(C)C(=O)C[C@]1([H])[C@]2(C)[C@H](CC(=O)OC1(C)C)OC(C)=O)C1=COC=C1</smiles> <smiles>[H][C@]12CC[C@@]3(C)[C@@H](OC(=O)[C@H]4O[C@@]34[C@]1(C)C(=O)C[C@]1([H])[C@]2(C)[C@H](CC(=O)OC1(C)C)OC(C)=O)C1=COC=C1</smiles> is A limonoid with formula C28H34O9. It is commonly found in edible citrus fruits including lemons, limes, oranges, and grapefruits. The compound exhibits a variety of biological and pharmacological activities including anticancer, antiinflammatory, antiobesity, and antiviral. It has the role of geroprotector . It has the role of antioxidant . It has the role of hypoglycemic agent . It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of immunomodulator . It has the role of anti-HIV-1 agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of anti-obesity agent . It has the role of plant metabolite . It has the role of pregnane X receptor agonist . It has the role of skin lightening agent .  It is also related to or classified as lactone  .  It is also related to or classified as epoxide  .   It is also related to or classified as acetate ester  . It is also related to or classified as furans , pentacyclic triterpenoid , organic heteropentacyclic compound , limonoid .


The molecule <smiles>COc1cc(\C=C/C(=O)O[C@@H]([C@H](O)C(O)=O)C(O)=O)ccc1O</smiles> <smiles>COc1cc(\C=C/C(=O)O[C@@H]([C@H](O)C(O)=O)C(O)=O)ccc1O</smiles> is A cinnamate ester obtained by formal condensation of the carboxy group of cis-ferulic acid with one of the hydroxy groups of D-tartaric acid. It has the role of metabolite . Its functional parent is D-tartaric acid . Its functional parent is cis-ferulic acid . It is also related to or classified as fertaric acid  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC</smiles> is A dialkyl ketone that is  nonacosane substituted by an oxo group at position 10. It has the role of plant metabolite . It is also related to or classified as dialkyl ketone  .


The molecule <smiles>O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1</smiles> <smiles>O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1</smiles> is A catechin that is flavan carrying five hydroxy substituents at positions 3, 3', 4', 5 and 7 (the 2S,3S-stereoisomer). It has the role of cyclooxygenase 1 inhibitor . It has the role of plant metabolite . It is also related to or classified as catechin  . It is also related to or classified as polyphenol .


The molecule <smiles>Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3ccc(N)cc3=O)n3cc(C)c(=O)[nH]c3=O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)O2)c(=O)[nH]c1=O</smiles> <smiles>Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3ccc(N)cc3=O)n3cc(C)c(=O)[nH]c3=O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)O2)c(=O)[nH]c1=O</smiles> is A single-stranded DNA oligonucleotide comprised of four deoxyadenosine, two thymidine residues and one deoxycytidine residue connected by 3'->5' phosphodiester linkages in the sequence AATTCAA. It is also related to or classified as single-stranded DNA oligonucleotide .


The molecule <smiles>COc1ccc(cc1F)-c1c(Cl)ncn1-c1ccc(cc1)S(N)(=O)=O</smiles> <smiles>COc1ccc(cc1F)-c1c(Cl)ncn1-c1ccc(cc1)S(N)(=O)=O</smiles> is an imidazole substituted at positions 1, 4 and 5 by 4-aminosulfonylphenyl, chloro and 3-fluoro-4-methyoxyphenyl groups respectively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation associated with osteoarthritis in dogs. It has the role of non-steroidal anti-inflammatory drug . It has the role of cyclooxygenase 2 inhibitor .  It is also related to or classified as sulfonamide  .  It is also related to or classified as organochlorine compound  . It is also related to or classified as organofluorine compound  . It is also related to or classified as imidazoles , aromatic ether .


The molecule <smiles>C[C@H](C(O)=O)c1cccc(c1)C(=O)c1ccccc1</smiles> <smiles>C[C@H](C(O)=O)c1cccc(c1)C(=O)c1ccccc1</smiles> is A monocarboxylic acid that is (S)-hydratropic acid substituted at position 3 on the phenyl ring by a benzoyl group. A cyclooxygenase inhibitor, it is used to relieve short-term pain, such as muscular pain, dental pain and dysmenorrhoea. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of cyclooxygenase 2 inhibitor . It has the role of cyclooxygenase 1 inhibitor . Its functional parent is (S)-hydratropic acid . It is also related to or classified as benzophenones , monocarboxylic acid .


The molecule <smiles>[Ca++].CCCCC(C([O-])=O)C(=O)N(Nc1ccccc1)c1ccccc1.CCCCC(C([O-])=O)C(=O)N(Nc1ccccc1)c1ccccc1</smiles> <smiles>[Ca++].CCCCC(C([O-])=O)C(=O)N(Nc1ccccc1)c1ccccc1.CCCCC(C([O-])=O)C(=O)N(Nc1ccccc1)c1ccccc1</smiles> is an organic calcium salt having 2-[(1,2-diphenylhydrazino)carbonyl]hexanoate as the counterion. Used (as its hemihydrate) for treatment of rheumatoid arthritis. It has the role of non-steroidal anti-inflammatory drug . It has the role of antipyretic . It is also related to or classified as organic calcium salt .


The molecule <smiles>Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](Oc2c1)c1ccc(O)c(O)c1</smiles> <smiles>Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](Oc2c1)c1ccc(O)c(O)c1</smiles> is A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of (-)-catechin. It has the role of metabolite . Its functional parent is gallic acid . Its functional parent is (-)-catechin .   It is also related to or classified as flavans  . It is also related to or classified as polyphenol , gallate ester .


The molecule <smiles>COc1ccc(CC2[NH+](C)CCc3cc(OC)c(OC)cc23)cc1O</smiles> <smiles>COc1ccc(CC2[NH+](C)CCc3cc(OC)c(OC)cc23)cc1O</smiles> is an organic cation that is the conjugate acid of laudanine, obtained by protonation of the tertiary amino group. It is a conjugate acid of laudanine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CN1c2c(oc(=O)n(-c3ccccn3)c2=O)-c2ccccc2S1(=O)=O</smiles> <smiles>CN1c2c(oc(=O)n(-c3ccccn3)c2=O)-c2ccccc2S1(=O)=O</smiles> is an organic heterotricyclic compound that is 2H,5H-[1,3]oxazino[5,6-c][1,2]benzothiazine-2,4(3H)-dione 6,6-dioxide substituted at positions 3 and 5 by pyridin-2-yl and methyl groups respectively. A prodrug of piroxicam, it is used for the relief of pain and inflammation in musculoskeletal disorders such as rheumatoid arthritis and osteoarthritis. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of prodrug . It has the role of platelet aggregation inhibitor . It has the role of cyclooxygenase 1 inhibitor . It has the role of hepatotoxic agent . Its functional parent is piroxicam . It is also related to or classified as pyridines , organic heterotricyclic compound .


The molecule <smiles>N[C@@H](Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12)C(O)=O</smiles> <smiles>N[C@@H](Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12)C(O)=O</smiles> is A L-tryptophan derivative that is L-tryptophan in which the hydrogen attached to the indole nitrogen replaced by a beta-D-glucosyl residue. It has the role of metabolite . Its functional parent is beta-D-glucose . It is also related to or classified as N-glycosyl compound  . It is also related to or classified as L-tryptophan derivative , monosaccharide derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(cc1)S(C)(=O)=O</smiles> <smiles>CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(cc1)S(C)(=O)=O</smiles> is an enol ether that is the cyclopropylmethyl ether of 3-hydroxy-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]furan-2-one. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation associated with osteoarthritis in horses and dogs. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antineoplastic agent . It has the role of cyclooxygenase 2 inhibitor . It is also related to or classified as sulfone  . It is also related to or classified as enol ether  . It is also related to or classified as butenolide  . It is also related to or classified as cyclopropanes .


The molecule <smiles>CCCCC(C([O-])=O)C(=O)N(Nc1ccccc1)c1ccccc1</smiles> <smiles>CCCCC(C([O-])=O)C(=O)N(Nc1ccccc1)c1ccccc1</smiles> is A monocarboxylic acid anion that is the conjugate base of bumadizone, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>COc1cc(\C=C\C(=O)O[C@@H]([C@H](O)C(O)=O)C(O)=O)ccc1O</smiles> <smiles>COc1cc(\C=C\C(=O)O[C@@H]([C@H](O)C(O)=O)C(O)=O)ccc1O</smiles> is A cinnamate ester obtained by formal condensation of the carboxy group of trans-ferulic acid with one of the hydroxy groups of D-tartaric acid. Its functional parent is D-tartaric acid . Its functional parent is trans-ferulic acid . It is also related to or classified as fertaric acid  .


The molecule <smiles>Oc1cc(O)c2C[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](Oc2c1)c1ccc(O)c(O)c1</smiles> <smiles>Oc1cc(O)c2C[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](Oc2c1)c1ccc(O)c(O)c1</smiles> is A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3S)-hydroxy group of (+)-epicatechin. It has the role of metabolite . Its functional parent is gallic acid . Its functional parent is (+)-epicatechin . It is also related to or classified as catechin  . It is also related to or classified as polyphenol , gallate ester .


The molecule <smiles>Oc1ccc(cc1)\C=C/c1cc(O)cc2O[C@H]([C@@H](c12)c1cc(O)cc(O)c1)c1ccc(O)cc1</smiles> <smiles>Oc1ccc(cc1)\C=C/c1cc(O)cc2O[C@H]([C@@H](c12)c1cc(O)cc(O)c1)c1ccc(O)cc1</smiles> is A stilbenoid that is the (-)-cis-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of cis-resveratrol. It has the role of metabolite . Its functional parent is cis-resveratrol . It is also related to or classified as polyphenol , stilbenoid , 1-benzofurans .


The molecule <smiles>Oc1ccc(\C=C\c2cc(O)cc3O[C@H]([C@H](c23)c2cc(O)cc(O)c2)c2ccc(O)cc2)cc1</smiles> <smiles>Oc1ccc(\C=C\c2cc(O)cc3O[C@H]([C@H](c23)c2cc(O)cc(O)c2)c2ccc(O)cc2)cc1</smiles> is A stilbenoid that is the (2R,3S)-trans-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of trans-resveratrol. Its functional parent is trans-resveratrol . It is also related to or classified as polyphenol , stilbenoid , 1-benzofurans .


The molecule <smiles>C1=CC=CC(=N1)NC(CC=2C=CC(=CC2)C3=CC=CC=C3)=O</smiles> <smiles>C1=CC=CC(=N1)NC(CC=2C=CC(=CC2)C3=CC=CC=C3)=O</smiles> is A monocarboxylic acid amide obtained by formal condensation of the carboxy group from biphenyl-4-ylacetic acid with the amino group of 2-aminopyridine. Used for treatment of rheumatoid arthritis. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . Its functional parent is biphenyl-4-ylacetic acid .   It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as biphenyls , pyridines .


The molecule <smiles>Oc1ccc(cc1)\C=C/c1cc(O)cc2O[C@H]([C@H](c12)c1cc(O)cc(O)c1)c1ccc(O)cc1</smiles> <smiles>Oc1ccc(cc1)\C=C/c1cc(O)cc2O[C@H]([C@H](c12)c1cc(O)cc(O)c1)c1ccc(O)cc1</smiles> is A stilbenoid that is the (2R,3S)-cis-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of cis-resveratrol. Its functional parent is cis-resveratrol . It is also related to or classified as polyphenol , stilbenoid , 1-benzofurans .


The molecule <smiles>Oc1ccc(\C=C\c2cc(O)cc3O[C@@H]([C@@H](c23)c2cc(O)cc(O)c2)c2ccc(O)cc2)cc1</smiles> <smiles>Oc1ccc(\C=C\c2cc(O)cc3O[C@@H]([C@@H](c23)c2cc(O)cc(O)c2)c2ccc(O)cc2)cc1</smiles> is A stilbenoid that is the (2S,3R)-trans-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of trans-resveratrol. Its functional parent is trans-resveratrol . It is also related to or classified as polyphenol , stilbenoid , 1-benzofurans .


The molecule <smiles>Oc1ccc(cc1)[C@H]1Oc2ccc(\C=C\c3cc(O)cc(O)c3)cc2[C@@H]1c1cc(O)cc(O)c1</smiles> <smiles>Oc1ccc(cc1)[C@H]1Oc2ccc(\C=C\c3cc(O)cc(O)c3)cc2[C@@H]1c1cc(O)cc(O)c1</smiles> is A stilbenoid that is the (2S,3S)-trans-stereoisomer of delta-viniferin, obtained by cyclodimerisation of trans-resveratrol. Its functional parent is trans-resveratrol . It is also related to or classified as polyphenol , stilbenoid , 1-benzofurans .


The molecule <smiles>Cc1c(Nc2ncccc2C(O)=O)cccc1C(F)(F)F</smiles> <smiles>Cc1c(Nc2ncccc2C(O)=O)cccc1C(F)(F)F</smiles> is A pyridinemonocarboxylic acid that is nicotinic acid substituted at position 2 by a 2-methyl-3-(trifluoromethyl)phenylamino group. A relatively potent non-narcotic, nonsteroidal analgesic with anti-inflammatory, anti-endotoxic and anti-pyretic properties; used in veterinary medicine (usually as the meglumine salt) for treatment of horses, cattle and pigs. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . Its functional parent is nicotinic acid . It is a conjugate acid of flunixin(1-) .  It is also related to or classified as organofluorine compound  . It is also related to or classified as pyridinemonocarboxylic acid , aminopyridine .


The molecule <smiles>CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.Cc1c(Nc2ncccc2C(O)=O)cccc1C(F)(F)F</smiles> <smiles>CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.Cc1c(Nc2ncccc2C(O)=O)cccc1C(F)(F)F</smiles> is an organoammonium salt obtained by combining flunixin with one molar equivalent of 1-deoxy-1-(methylamino)-D-glucitol. A relatively potent non-narcotic, nonsteroidal analgesic with anti-inflammatory, anti-endotoxic and anti-pyretic properties; used in veterinary medicine for treatment of horses, cattle and pigs. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . It is also related to or classified as organoammonium salt .


The molecule <smiles>Oc1ccc(\C=C/c2ccc3O[C@@H]([C@H](c3c2)c2cc(O)cc(O)c2)c2ccc(O)cc2)cc1</smiles> <smiles>Oc1ccc(\C=C/c2ccc3O[C@@H]([C@H](c3c2)c2cc(O)cc(O)c2)c2ccc(O)cc2)cc1</smiles> is A stilbenoid that is the (2S,3S)-cis-stereoisomer of delta-viniferin, obtained by cyclodimerisation of cis-resveratrol. Its functional parent is cis-resveratrol . It is also related to or classified as polyphenol , stilbenoid , 1-benzofurans .


The molecule <smiles>Oc1ccc(cc1)\C=C/c1cc(O)cc2O[C@@H]([C@@H](c12)c1cc(O)cc(O)c1)c1ccc(O)cc1</smiles> <smiles>Oc1ccc(cc1)\C=C/c1cc(O)cc2O[C@@H]([C@@H](c12)c1cc(O)cc(O)c1)c1ccc(O)cc1</smiles> is A stilbenoid that is the (2S,3R)-cis-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of cis-resveratrol. Its functional parent is cis-resveratrol . It is also related to or classified as polyphenol , stilbenoid , 1-benzofurans .


The molecule <smiles>O.[Ca++].[Ca++].CCCCC(C([O-])=O)C(=O)N(Nc1ccccc1)c1ccccc1.CCCCC(C([O-])=O)C(=O)N(Nc1ccccc1)c1ccccc1.CCCCC(C([O-])=O)C(=O)N(Nc1ccccc1)c1ccccc1.CCCCC(C([O-])=O)C(=O)N(Nc1ccccc1)c1ccccc1</smiles> <smiles>O.[Ca++].[Ca++].CCCCC(C([O-])=O)C(=O)N(Nc1ccccc1)c1ccccc1.CCCCC(C([O-])=O)C(=O)N(Nc1ccccc1)c1ccccc1.CCCCC(C([O-])=O)C(=O)N(Nc1ccccc1)c1ccccc1.CCCCC(C([O-])=O)C(=O)N(Nc1ccccc1)c1ccccc1</smiles> is A hydrate that is the hemihydrate form of bumadizone calcium. Used for treatment of rheumatoid arthritis. It has the role of non-steroidal anti-inflammatory drug . It has the role of antipyretic . It is also related to or classified as hydrate .


The molecule <smiles>Oc1ccc(cc1)[C@@H]1Oc2ccc(\C=C\c3cc(O)cc(O)c3)cc2[C@H]1c1cc(O)cc(O)c1</smiles> <smiles>Oc1ccc(cc1)[C@@H]1Oc2ccc(\C=C\c3cc(O)cc(O)c3)cc2[C@H]1c1cc(O)cc(O)c1</smiles> is A stilbenoid that is the (2R,3R)-trans-stereoisomer of delta-viniferin, obtained by cyclodimerisation of trans-resveratrol. Its functional parent is trans-resveratrol . It is also related to or classified as polyphenol , stilbenoid , 1-benzofurans .


The molecule <smiles>Oc1ccc(\C=C/c2ccc3O[C@H]([C@@H](c3c2)c2cc(O)cc(O)c2)c2ccc(O)cc2)cc1</smiles> <smiles>Oc1ccc(\C=C/c2ccc3O[C@H]([C@@H](c3c2)c2cc(O)cc(O)c2)c2ccc(O)cc2)cc1</smiles> is A stilbenoid that is the (2R,3R)-cis-stereoisomer of delta-viniferin, obtained by cyclodimerisation of cis-resveratrol. Its functional parent is cis-resveratrol . It is also related to or classified as polyphenol , stilbenoid , 1-benzofurans .


The molecule <smiles>C[C@H](C(O)=O)c1ccc2oc(nc2c1)-c1ccc(F)cc1</smiles> <smiles>C[C@H](C(O)=O)c1ccc2oc(nc2c1)-c1ccc(F)cc1</smiles> is A monocarboxylic acid that is propionic acid substituted at position 2 by a 2-(4-chlorophenyl)-1,3-benzoxazol-5-yl group (the S-enantiomer). Although it was shown to be effective in treatment of rheumatoid arthritis and osteoarthritis, the clinical use of flunoxaprofen was discontinued due to possible hepatotoxic side-effects. It has the role of non-steroidal anti-inflammatory drug . It has the role of antirheumatic drug . It has the role of hepatotoxic agent . It has the role of protein kinase C agonist . Its functional parent is propionic acid .  It is also related to or classified as organofluorine compound  . It is also related to or classified as monocarboxylic acid , 1,3-benzoxazoles .


The molecule <smiles>Oc1ccc(cc1)\C=C/c1cc(O)cc2O[C@@H]([C@H](c12)c1cc(O)cc(O)c1)c1ccc(O)cc1</smiles> <smiles>Oc1ccc(cc1)\C=C/c1cc(O)cc2O[C@@H]([C@H](c12)c1cc(O)cc(O)c1)c1ccc(O)cc1</smiles> is A stilbenoid that is the (+)-cis-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of cis-resveratrol. Its functional parent is cis-resveratrol . It is also related to or classified as polyphenol , stilbenoid , 1-benzofurans .


The molecule <smiles>Oc1cc(O)cc(c1)\C=C/c1ccc(O)c(O)c1</smiles> <smiles>Oc1cc(O)cc(c1)\C=C/c1ccc(O)c(O)c1</smiles> is A stilbenol that is cis-stilbene carrying four hydroxy substituents at positions 3, 5, 3', and 4'.  It is also related to or classified as stilbenol  . It is also related to or classified as polyphenol .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/CCCCCCC([O-])=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/CCCCCCC([O-])=O</smiles> is an unsaturated fatty acid anion that is the conjugate base of (8Z,11Z,14Z)-heptadecatrienoic acid, arising from deprotonation of the carboxy group. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as straight-chain fatty acid anion , polyunsaturated fatty acid anion .


The molecule <smiles>Oc1cc(O)c2C[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1ccc(O)c(O)c1</smiles> <smiles>Oc1cc(O)c2C[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1ccc(O)c(O)c1</smiles> is A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3S)-hydroxy group of (+)-catechin. It has the role of metabolite . Its functional parent is (+)-catechin . Its functional parent is gallic acid .   It is also related to or classified as flavans  . It is also related to or classified as polyphenol , gallate ester .


The molecule <smiles>CC(C)Cc1ccc(CC(O)=O)cc1</smiles> <smiles>CC(C)Cc1ccc(CC(O)=O)cc1</smiles> is A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 4-isobutylphenyl group. Although it was shown to be effective in treatment of rheumatoid arthritis, the clinical use of ibufenac was discontinued due to hepatotoxic side-effects. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . It has the role of hepatotoxic agent . Its functional parent is acetic acid . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(O)cc(\C=C/c3ccc(O)c(O)c3)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc(O)cc(\C=C/c3ccc(O)c(O)c3)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A stilbenoid that is cis-3,5,3',4'-tetrahydroxystilbene substituted at position 3 by a beta-D-glucosyl residue. It has the role of metabolite . Its functional parent is cis-3,5,3',4'-tetrahydroxystilbene . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as polyphenol , stilbenoid , monosaccharide derivative .


The molecule <smiles>Cc1c(Nc2ncccc2C([O-])=O)cccc1C(F)(F)F</smiles> <smiles>Cc1c(Nc2ncccc2C([O-])=O)cccc1C(F)(F)F</smiles> is A monocarboxylic acid anion that is the conjugate base of flunixin, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC(C(O)=O)c1ccc(cc1)N1Cc2ccccc2C1=O</smiles> <smiles>CC(C(O)=O)c1ccc(cc1)N1Cc2ccccc2C1=O</smiles> is A monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-(1-oxo-1,3-dihydroisoindol-2-yl)phenyl group. Initially used as an anti-inflammatory and analgesic, it was withdrawn from the market due to causing severe gastrointestinal bleeding. It has been subsequently found to increase production of the survival motor neuron protein. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . Its functional parent is propionic acid . It is also related to or classified as isoindoles , monocarboxylic acid , gamma-lactam .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/CCCCCC[C@@H](O)C([O-])=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/CCCCCC[C@@H](O)C([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of (R)-2-hydroxy-alpha-linolenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is alpha-linolenate . It is also related to or classified as hydroxy polyunsaturated fatty acid anion  . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as (2R)-2-hydroxy fatty acid anion  .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/CCCCCCC=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/CCCCCCC=O</smiles> is A polyunsaturated fatty aldehyde that is heptadecenal having three double bonds located at postions 8, 11 and 14 (the 8Z,11Z,14Z-geoisomer). It has the role of metabolite . It is also related to or classified as polyunsaturated fatty aldehyde .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(O)cc(\C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc(O)cc(\C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A stilbenoid that is cis-resveratrol substituted at position 3 by a beta-D-glucosyl residue. It has the role of metabolite . Its functional parent is cis-resveratrol . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as polyphenol , stilbenoid , monosaccharide derivative .


The molecule <smiles>CN1C(C(=O)Nc2cc(C)on2)=C(O)c2ccccc2S1(=O)=O</smiles> <smiles>CN1C(C(=O)Nc2cc(C)on2)=C(O)c2ccccc2S1(=O)=O</smiles> is A monocarboxylic acid amide that is piroxicam in which the pyrid-2-yl group is replaced by a 5-methyl-1,2-oxazol-3-yl group. A non-steroidal anti-inflammatory drug, it was withdrawn from the market in the 1980s following its association with cases of Stevens-Johnson syndrome. It has the role of non-steroidal anti-inflammatory drug . It has the role of antirheumatic drug . It is also related to or classified as monocarboxylic acid amide  .  It is also related to or classified as isoxazoles  . It is also related to or classified as benzothiazine .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/CCCCCC[C@@H](OO)C([O-])=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/CCCCCC[C@@H](OO)C([O-])=O</smiles> is A hydroperoxy fatty acid anion that is the conjugate base of (R)-2-hydroperoxy-alpha-linolenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is alpha-linolenate .  It is also related to or classified as (2R)-2-hydroperoxy fatty acid anion  . It is also related to or classified as hydroperoxyoctadecatrienoate .


The molecule <smiles>OC(=O)Cc1cn(nc1-c1ccc(Cl)cc1)-c1ccccc1</smiles> <smiles>OC(=O)Cc1cn(nc1-c1ccc(Cl)cc1)-c1ccccc1</smiles> is A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 3-(4-chlorophenyl)-1-phenylpyrazol-4-yl group. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . It has the role of antineoplastic agent . Its functional parent is acetic acid . It is a conjugate acid of lonazolac(1-) . It is also related to or classified as monocarboxylic acid , pyrazoles , monochlorobenzenes .


The molecule <smiles>CC(C)Cc1ccc(cc1)C(C)C(=O)NO</smiles> <smiles>CC(C)Cc1ccc(cc1)C(C)C(=O)NO</smiles> is A hydroxamic acid obtained by formal condensation of the carboxy group of ibuprofen with the amino group of hydroxylamine. Used for treatment of pain and inflammation associated with musculoskeletal and joint disorders. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of iron chelator . Its functional parent is ibuprofen . It is also related to or classified as hydroxamic acid .


The molecule <smiles>[Ca++].[O-]C(=O)Cc1cn(nc1-c1ccc(Cl)cc1)-c1ccccc1.[O-]C(=O)Cc1cn(nc1-c1ccc(Cl)cc1)-c1ccccc1</smiles> <smiles>[Ca++].[O-]C(=O)Cc1cn(nc1-c1ccc(Cl)cc1)-c1ccccc1.[O-]C(=O)Cc1cn(nc1-c1ccc(Cl)cc1)-c1ccccc1</smiles> is an organic calcium salt having [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate as the counterion. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . It has the role of antineoplastic agent . It is also related to or classified as organic calcium salt .


The molecule <smiles>Oc1ccc(cc1)[C@H]1[C@H]2[C@H]([C@@H](c3c2cc(O)cc3O)c2ccc(O)cc2)c2cc(O)cc(O)c12</smiles> <smiles>Oc1ccc(cc1)[C@H]1[C@H]2[C@H]([C@@H](c3c2cc(O)cc3O)c2ccc(O)cc2)c2cc(O)cc(O)c12</smiles> is A tetracyclic stilbenoid that is a homodimer obtained by cyclodimerisation of resveratrol. It has the role of antioxidant . It has the role of antifungal agent . It has the role of plant metabolite . Its functional parent is resveratrol . It is also related to or classified as polyphenol , stilbenoid , carbopolycyclic compound .


The molecule <smiles>[O-]C(=O)Cc1cn(nc1-c1ccc(Cl)cc1)-c1ccccc1</smiles> <smiles>[O-]C(=O)Cc1cn(nc1-c1ccc(Cl)cc1)-c1ccccc1</smiles> is A monocarboxylic acid anion that is the conjugate base of lonazolac, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC(C(O)=O)c1ccc(CC2CCCC2=O)cc1</smiles> <smiles>CC(C(O)=O)c1ccc(CC2CCCC2=O)cc1</smiles> is A monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-[(2-oxocyclopentyl)methyl]phenyl group. A prodrug that is rapidly converted into its active trans-alcohol metabolite following oral administration. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . It has the role of prodrug . Its functional parent is propionic acid . It is a conjugate acid of loxoprofen(1-) . It is also related to or classified as monocarboxylic acid , cyclopentanones .


The molecule <smiles>Oc1ccc(cc1)[C@H]1Oc2cc(O)cc3C[C@@H](c4ccc(O)cc4)c4c(O)cc(O)cc4[C@H]1c23</smiles> <smiles>Oc1ccc(cc1)[C@H]1Oc2cc(O)cc3C[C@@H](c4ccc(O)cc4)c4c(O)cc(O)cc4[C@H]1c23</smiles> is A heterotetracyclic stilbenoid that is a homodimer obtained by cyclodimerisation of resveratrol. It has the role of lipoxygenase inhibitor . It has the role of plant metabolite . Its functional parent is resveratrol . It is also related to or classified as polyphenol , stilbenoid , organic heterotetracyclic compound .


The molecule <smiles>Oc1ccc(cc1)[C@H]1Oc2cc(O)cc([C@@H]3[C@H](Oc4ccc(\C=C\c5cc(O)cc(O)c5)cc34)c3ccc(O)cc3)c2[C@@H]1c1cc(O)cc(O)c1</smiles> <smiles>Oc1ccc(cc1)[C@H]1Oc2cc(O)cc([C@@H]3[C@H](Oc4ccc(\C=C\c5cc(O)cc(O)c5)cc34)c3ccc(O)cc3)c2[C@@H]1c1cc(O)cc(O)c1</smiles> is A benzofuran-derived stilbenoid that is a homotrimer obtained by cyclotrimerisation of resveratrol. It is isolated from Dryobalanops oblongifolia. It has the role of plant metabolite . Its functional parent is trans-resveratrol . It is also related to or classified as polyphenol , stilbenoid , 1-benzofurans .


The molecule <smiles>CCCCCCCCC\C=C/CCCCC([O-])=O</smiles> <smiles>CCCCCCCCC\C=C/CCCCC([O-])=O</smiles> is A long-chain unsaturated fatty acid anion that is the conjugate base of sapienic acid, obtained by deprotonation of the carboxy group.  It is also related to or classified as hexadecenoate  .  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as straight-chain fatty acid anion , unsaturated fatty acid anion .


The molecule <smiles>[NH4+].[NH4+].O.O.O.O.O.O.[Fe++].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O</smiles> <smiles>[NH4+].[NH4+].O.O.O.O.O.O.[Fe++].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O</smiles> is A hydrate that is the hexahydrate form of ferrous ammonium sulfate. Acts as an iron ion donor for building Fe-S clusters in vitro. It is also related to or classified as iron molecular entity , hydrate .


The molecule <smiles>Oc1ccc(\C=C\c2cc(O)cc3O[C@@H]([C@H](c23)c2cc(O)cc3O[C@H]([C@@H](c23)c2cc(O)cc(O)c2)c2ccc(O)cc2)c2ccc(O)cc2)cc1</smiles> <smiles>Oc1ccc(\C=C\c2cc(O)cc3O[C@@H]([C@H](c23)c2cc(O)cc3O[C@H]([C@@H](c23)c2cc(O)cc(O)c2)c2ccc(O)cc2)c2ccc(O)cc2)cc1</smiles> is A benzofuran-derived stilbenoid that is a homotrimer obtained by cyclotrimerisation of resveratrol. It has the role of antioxidant . It has the role of antineoplastic agent . It has the role of EC 2.7.11.13 (protein kinase C) inhibitor . It has the role of serotonergic antagonist . It has the role of apoptosis inducer . It has the role of plant metabolite . Its functional parent is trans-resveratrol . It is also related to or classified as polyphenol , stilbenoid , 1-benzofurans .


The molecule <smiles>Cc1c(Cl)cccc1Nc1ncccc1C(O)=O</smiles> <smiles>Cc1c(Cl)cccc1Nc1ncccc1C(O)=O</smiles> is A pyridinemonocarboxylic acid that is nicotinic acid substituted at position 2 by a (2-methyl-3-chlorophenyl)amino group. Used (as its lysine salt) for treatment of renal colic, muscular pain and moderately severe migraine attacks. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . It has the role of vasodilator agent . It has the role of lipoxygenase inhibitor . It has the role of platelet aggregation inhibitor . Its functional parent is nicotinic acid . It is a conjugate acid of clonixin(1-) .  It is also related to or classified as organochlorine compound  . It is also related to or classified as pyridinemonocarboxylic acid , aminopyridine .


The molecule <smiles>C[C@H](C(O)=O)c1ccc(C[C@H]2CCC[C@@H]2O)cc1</smiles> <smiles>C[C@H](C(O)=O)c1ccc(C[C@H]2CCC[C@@H]2O)cc1</smiles> is A monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-[(2-hydroxycyclopentyl)methyl]phenyl group (the 2S,1'R,2'S-stereoisomer. The active metabolite of loxoprofen. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . It has the role of drug metabolite . It has the role of xenobiotic metabolite . It has the role of human metabolite . Its functional parent is propionic acid . Its functional parent is loxoprofen . It is also related to or classified as cyclopentanols , monocarboxylic acid .


The molecule <smiles>c1ccc(cc1)[C+](c1ccccc1)c1ccccc1</smiles> <smiles>c1ccc(cc1)[C+](c1ccccc1)c1ccccc1</smiles> is an organic cation formed by loss of a proton from the central carbon of triphenylmethane. It is also related to or classified as organic cation .


The molecule <smiles>CN(C)c1ccc(cc1)C(c1ccc(O)cc1)c1ccc(cc1)N(C)C</smiles> <smiles>CN(C)c1ccc(cc1)C(c1ccc(O)cc1)c1ccc(cc1)N(C)C</smiles> is A tertiary amino compound in which the para positions of the three phenyl rings in triphenylmethane are substituted with two dimethylamino groups and one hydroxy group. It is also related to or classified as phenols  . It is also related to or classified as tertiary amino compound .


The molecule <smiles>NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(F)cc1)C(F)(F)F</smiles> <smiles>NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(F)cc1)C(F)(F)F</smiles> is A member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 5 by 4-sulfamoylphenyl, trifluoromethyl and 4-fluorophenyl groups, respectively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine to treat pain and inflammation in dogs with degenerative joint disease. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of cyclooxygenase 2 inhibitor .  It is also related to or classified as sulfonamide  . It is also related to or classified as organofluorine compound  . It is also related to or classified as pyrazoles .


The molecule <smiles>NCCCC[C@H](N)C(O)=O.Cc1c(Cl)cccc1Nc1ncccc1C(O)=O</smiles> <smiles>NCCCC[C@H](N)C(O)=O.Cc1c(Cl)cccc1Nc1ncccc1C(O)=O</smiles> is an organoammonium salt obtained by combining clonixin with one molar equivalent of L-lysine. Used for treatment of renal colic, muscular pain and moderately severe migraine attacks. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . It has the role of vasodilator agent . It has the role of lipoxygenase inhibitor . It has the role of platelet aggregation inhibitor . It is also related to or classified as organoammonium salt .


The molecule <smiles>CC(C([O-])=O)c1ccc(CC2CCCC2=O)cc1</smiles> <smiles>CC(C([O-])=O)c1ccc(CC2CCCC2=O)cc1</smiles> is an oxo monocarboxylic acid anion that is the conjugate base of loxoprofen, obtained by deprotonation of the carboxy group. It is also related to or classified as oxo monocarboxylic acid anion .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> is A straight-chain saturated fatty acid that is tetratriacontane in which one of the methyl groups has been oxidised to the corresponding carboxylic acid. It has the role of metabolite . It is a conjugate acid of tetratriacontanoate . It is also related to or classified as ultra-long-chain fatty acid  . It is also related to or classified as straight-chain saturated fatty acid .


The molecule <smiles>Oc1ccc(\C=C2/[C@H]([C@@H](c3c2cc(O)cc3O)c2ccc(O)cc2)c2cc(O)cc(O)c2)cc1</smiles> <smiles>Oc1ccc(\C=C2/[C@H]([C@@H](c3c2cc(O)cc3O)c2ccc(O)cc2)c2cc(O)cc(O)c2)cc1</smiles> is an indane-derived stilbenoid that is a homodimer obtained by cyclodimerisation of resveratrol. It has the role of antioxidant . It has the role of plant metabolite . Its functional parent is resveratrol . It is also related to or classified as polyphenol , stilbenoid , indanes .


The molecule <smiles>Cc1c(Cl)cccc1Nc1ncccc1C([O-])=O</smiles> <smiles>Cc1c(Cl)cccc1Nc1ncccc1C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of clonixin, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1</smiles> <smiles>OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1</smiles> is A member of the class of pyrrolizines that is 2,3-dihydro-1H-pyrrolizine which is substituted at positions 1 and 5 by carboxy and benzoyl groups, respectively. It is also related to or classified as monocarboxylic acid , amino acid , pyrrolizines , aromatic ketone .


The molecule <smiles>OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> <smiles>OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> is an omega-hydroxy fatty acid that is the 32-hydroxy derivative of dotriacontanoic acid. Its functional parent is dotriacontanoic acid . It is a conjugate acid of omega-hydroxydotriacontanoate . It is also related to or classified as omega-hydroxy-ultra-long-chain fatty acid  . It is also related to or classified as straight-chain fatty acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> is A straight-chain saturated fatty acid that is dotriacontane in which one of the methyl groups has been oxidised to the corresponding carboxylic acid. It has the role of metabolite . It is a conjugate acid of dotriacontanoate . It is also related to or classified as ultra-long-chain fatty acid  . It is also related to or classified as straight-chain saturated fatty acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(O)=O</smiles> is A 2-hydroxy fatty acid that is the (R)-2-hydroxy derivative of octacosanoic acid. It is a conjugate acid of (R)-2-hydroxyoctacosanoate . It is also related to or classified as 2-hydroxyoctacosanoic acid  .


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


The molecule <smiles>CN(C)c1ccc(cc1)C(c1ccc(OCCCC(=O)NCCNC(=O)CCC(=O)NCCOCCOCCN)cc1)=C1C=CC(C=C1)=[N+](C)C</smiles> <smiles>CN(C)c1ccc(cc1)C(c1ccc(OCCCC(=O)NCCNC(=O)CCC(=O)NCCOCCOCCN)cc1)=C1C=CC(C=C1)=[N+](C)C</smiles> is an iminium ion consisting of malachite green cation, substituted at the para position of the otherwise unsubstituted phenyl group with a diethylene glycol diamine linker, the terminal amino group of which may form part of a fluorogen activating protein (FAP). It has the role of fluorogen . Its functional parent is malachite green cation . It is also related to or classified as iminium ion .


The molecule <smiles>c1ccc(cc1)C(c1ccccc1)c1ccccc1</smiles> <smiles>c1ccc(cc1)C(c1ccccc1)c1ccccc1</smiles> is A triarylmethane in which the three aryl groups are phenyl. It forms the basic skeleton of several synthetic dyes. It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as triarylmethane .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/CCCCCCC(O)=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/CCCCCCC(O)=O</smiles> is A trienoic fatty acid that is heptadecenoic acid having three double bonds located at postions 8, 11 and 14 (the 8Z,11Z,14Z-geoisomer). It is a conjugate acid of (8Z,11Z,14Z)-heptadecatrienoate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as straight-chain fatty acid , trienoic fatty acid .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP(O)(=O)OCCN</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP(O)(=O)OCCN</smiles> is A 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as oleoyl. Its functional parent is oleic acid . It is also related to or classified as 2-acyl-sn-glycero-3-phosphoethanolamine  . It is also related to or classified as lysophosphatidylethanolamine 18:1  .


The molecule <smiles>CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> <smiles>CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A diastereomer of protopanaxadiol in which the 20-hydroxy substituent has been introduced at the pro-R position. It is also related to or classified as protopanaxadiol  .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/CCCCCC[C@@H](OO)C(O)=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/CCCCCC[C@@H](OO)C(O)=O</smiles> is A hydroperoxy fatty acid that is alpha-linolenic acid having a single hydroperoxy substituent located at the 2R-position. Its functional parent is alpha-linolenic acid . It is a conjugate acid of (R)-2-hydroperoxy-alpha-linolenate .  It is also related to or classified as (2R)-hydroperoxy fatty acid  . It is also related to or classified as hydroperoxyoctadecatrienoic acid .


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](CO)COP(O)(=O)OCCN</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](CO)COP(O)(=O)OCCN</smiles> is A 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as linoleoyl. It has the role of human metabolite . Its functional parent is linoleic acid . It is also related to or classified as lysophosphatidylethanolamine (0:0/18:2)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(O)=O</smiles> is A 2-hydroxy fatty acid that is the (R)-2-hydroxy derivative of hexacosanoic acid. Its functional parent is hexacosanoic acid . It is a conjugate acid of (R)-2-hydroxyhexacosanoate . It is also related to or classified as 2-hydroxy fatty acid  . It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>O.[Na+].Cc1ccc(Cl)c(Nc2ccccc2C([O-])=O)c1Cl</smiles> <smiles>O.[Na+].Cc1ccc(Cl)c(Nc2ccccc2C([O-])=O)c1Cl</smiles> is A hydrate that is the monohydrate of the sodium salt of meclofenamic acid. It is used for the treatment of dysmenorrhoea (painful periods), osteoarthritis and rheumatoid arthritis. It has the role of non-steroidal anti-inflammatory drug . It has the role of analgesic . It has the role of antipyretic . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . It has the role of antineoplastic agent . It has the role of anticonvulsant . It has the role of antirheumatic drug . It has the role of EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor . It is also related to or classified as hydrate .


The molecule <smiles>CC1OC(=C)C(=O)C1=O</smiles> <smiles>CC1OC(=C)C(=O)C1=O</smiles> is an alpha-diketone that is the 3,4-diketo derivative of 2-methyl-5-methylenefuran. It is also related to or classified as furans , alpha-diketone .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/CCCCCC[C@@H](O)C(O)=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/CCCCCC[C@@H](O)C(O)=O</smiles> is A HOTrE that is alpha-linolenic acid substituted at position 2 by a hydroxy group (the R-enantiomer). Its functional parent is alpha-linolenic acid . It is a conjugate acid of (R)-2-hydroxy-alpha-linolenate . It is also related to or classified as 2-hydroxy fatty acid  . It is also related to or classified as HOTrE .


The molecule <smiles>CCCCC1C(=O)NN(C1=O)c1ccccc1</smiles> <smiles>CCCCC1C(=O)NN(C1=O)c1ccccc1</smiles> is A pyrazolidine that is phenylbutazone lacking one of the phenyl substituents. It is used for treatment of joint and muscular pain. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It is also related to or classified as pyrazolidines .


The molecule <smiles>CCCCC1C(=O)N(N(C1=O)c1ccc(O)cc1)c1ccccc1</smiles> <smiles>CCCCC1C(=O)N(N(C1=O)c1ccc(O)cc1)c1ccccc1</smiles> is A metabolite of phenylbutazone obtained by hydroxylation at position 4 of one of the phenyl rings. Commonly used (as its hydrate) to treat pain, swelling and stiffness associated with arthritis and gout, it was withdrawn from the market 1984 following association with blood dyscrasis and Stevens-Johnson syndrome. It has the role of antimicrobial agent . It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . It has the role of antineoplastic agent . It has the role of gout suppressant . It has the role of drug metabolite . It has the role of xenobiotic metabolite . Its functional parent is phenylbutazone . It is also related to or classified as phenols  . It is also related to or classified as pyrazolidines .


The molecule <smiles>CC1=C(O)C(=O)C(=C)O1</smiles> <smiles>CC1=C(O)C(=O)C(=C)O1</smiles> is A member of the class of furans that is 5-methyl-2-methylenefuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively.  It is also related to or classified as enol  .  It is also related to or classified as enone  . It is also related to or classified as furans , cyclic ketone .


The molecule <smiles>Cc1oc(C)c([O-])c1O</smiles> <smiles>Cc1oc(C)c([O-])c1O</smiles> is an organic anion that is the conjugate base of 4-hydroxy-2,5-dimethyl-3-furanone, obtained by deprotonation of the hydroxy group with concomitant keto/enol-type tautomerisation. It is thought to be a major microspecies at pH 7.3. It is also related to or classified as organic anion .


The molecule <smiles>O.CCCCC1C(=O)N(N(C1=O)c1ccc(O)cc1)c1ccccc1</smiles> <smiles>O.CCCCC1C(=O)N(N(C1=O)c1ccc(O)cc1)c1ccccc1</smiles> is A hydrate obtained by combining oxyphenbutazone with one molar equivalent of water. Commonly used to treat pain, swelling and stiffness associated with arthritis and gout, it was withdrawn from the market 1984 following association with blood dyscrasis and Stevens-Johnson syndrome. It has the role of antimicrobial agent . It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . It has the role of antineoplastic agent . It has the role of gout suppressant . It is also related to or classified as hydrate .


The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O</smiles> <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of dTDP-4-dehydro-6-deoxy-alpha-D-gulose. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CC(O)CCl</smiles> <smiles>CC(O)CCl</smiles> is A secondary alcohol that is isopropanol in which one of the methyl hydrogen atoms is substituted by chlorine. It is also related to or classified as secondary alcohol  . It is also related to or classified as organochlorine compound  .


The molecule <smiles>CC(C(O)=O)c1ccc(cc1)-c1cn2ccccc2n1</smiles> <smiles>CC(C(O)=O)c1ccc(cc1)-c1cn2ccccc2n1</smiles> is A monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-(imidazo[1,2-a]pyridin-2-yl)phenyl group. A non-steroidal anti-inflammatory drug that also exhibits analgesic, antipyretic and platelet aggregation inhibition properties. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . It has the role of platelet aggregation inhibitor . Its functional parent is propionic acid . It is also related to or classified as monocarboxylic acid , imidazopyridine .


The molecule <smiles>COc1ccc2cc(ccc2c1)[C@H](C)C(=O)OCCCCO[N+]([O-])=O</smiles> <smiles>COc1ccc2cc(ccc2c1)[C@H](C)C(=O)OCCCCO[N+]([O-])=O</smiles> is A carboxylic ester obtained by formal condensation of the carboxy group of naproxen with the hydroxy group of 4-(nitrooxy)butanol. A cyclooxygenase-inhibiting nitric oxide donator that is metabolised to naproxen and a nitric oxide donating moiety, effective in treatment of osteoarthritis. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . It has the role of prodrug . It has the role of nitric oxide donor . Its functional parent is butane-1,4-diol . Its functional parent is naproxen . It is also related to or classified as carboxylic ester  . It is also related to or classified as methoxynaphthalene , nitrate ester .


The molecule <smiles>COC1=CC=C2N(C(=O)C3=CC=C(Cl)C=C3)C(C)=C(CC(=O)NO)C2=C1</smiles> <smiles>COC1=CC=C2N(C(=O)C3=CC=C(Cl)C=C3)C(C)=C(CC(=O)NO)C2=C1</smiles> is A hydroxamic acid obtained by formal condensation of the carboxy group of indometacin with the amino group of hydroxylamine. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . Its functional parent is indometacin .   It is also related to or classified as organochlorine compound  . It is also related to or classified as hydroxamic acid , aromatic ether , N-acylindole .


The molecule <smiles>C[C@@H](O)[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H](O)[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]1O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of dTDP-alpha-D-fucofuranose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F</smiles> <smiles>COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F</smiles> is A member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 5 by 4-methoxyphenyl, trifluoromethyl and 4-chlorophenyl groups, respectively. Unlike many members of the diaryl heterocycle class of cyclooxygenase (COX) inhibitors, SC-560 is selective for COX-1. It has the role of non-steroidal anti-inflammatory drug . It has the role of antineoplastic agent . It has the role of cyclooxygenase 1 inhibitor . It has the role of angiogenesis modulating agent . It has the role of apoptosis inducer .   It is also related to or classified as organofluorine compound  . It is also related to or classified as pyrazoles , aromatic ether , monochlorobenzenes .


The molecule <smiles>CCC[N+]([O-])=O</smiles> <smiles>CCC[N+]([O-])=O</smiles> is A nitroalkane that is propane substituted at C-1 by a nitro group. It is also related to or classified as primary nitroalkane  .


The molecule <smiles>CCc1ccc(Nc2c(F)c(F)cc(F)c2F)c(CC(O)=O)c1</smiles> <smiles>CCc1ccc(Nc2c(F)c(F)cc(F)c2F)c(CC(O)=O)c1</smiles> is an aromatic amino acid that is 2-amino-5-ethylphenylacetic acid in which one of the amino hydrogens is replaced by a 2,3,5,6-tetrafluorophenyl group. A selective cyclooxygenase 2 inhibitor that is used in veterinary medicine for the relief of pain and inflammation in cats and dogs. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of cyclooxygenase 2 inhibitor .   It is also related to or classified as organofluorine compound  . It is also related to or classified as phenylacetic acids , aromatic amino acid , secondary amino compound , monocarboxylic acid .


The molecule <smiles>COc1ccc(cc1)-n1nc(CCC(=O)N(C)O)cc1-c1ccc(Cl)cc1</smiles> <smiles>COc1ccc(cc1)-n1nc(CCC(=O)N(C)O)cc1-c1ccc(Cl)cc1</smiles> is A hydroxamic acid obtained by formal condensation of the carboxy group of 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoic acid with the amino group of N-methylhydroxylamine. It is used in veterinary medicine for the control of pain and inflammation caused by musculoskeletal disorders such as hip dysplasia and arthritis in dogs. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . It has the role of lipoxygenase inhibitor . It has the role of immunomodulator . It has the role of apoptosis inhibitor . It is also related to or classified as hydroxamic acid , pyrazoles , aromatic ether , monochlorobenzenes .


The molecule <smiles>CC(C)=CCCC(C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> <smiles>CC(C)=CCCC(C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A tetracyclic triterpenoid sapogenin (isolated from ginseng) that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 positions and in which a double bond has been introduced at the 24-25 position. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as 3beta-hydroxy-4,4-dimethylsteroid  . It is also related to or classified as sapogenin  .   It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as tetracyclic triterpenoid , 12beta-hydroxy steroid .


The molecule <smiles>O[C@@H]1CO[C@@H](Oc2c(oc3cc([O-])cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1CO[C@@H](Oc2c(oc3cc([O-])cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@H]1O</smiles> is an organic anion obtained by selective deprotonation of the 7-hydroxy group of kaempferol 3-O-beta-D-xyloside; major species at pH 7.3. It is also related to or classified as organic anion .


The molecule <smiles>[O-]C(CCCCCCCCCCCCC([O-])=O)=O</smiles> <smiles>[O-]C(CCCCCCCCCCCCC([O-])=O)=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of tetradecanedioic acid; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as saturated dicarboxylic acid dianion(2-)  . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>CC(=O)O[C@H]1C(O)O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H]1O</smiles> <smiles>CC(=O)O[C@H]1C(O)O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H]1O</smiles> is A nucleotide-sugar having ADP as the nucleotide fragment and 2-O-acetyl-D-ribofuranos-5-yl as the sugar component. It is a conjugate acid of 2''-O-acetyl-ADP-D-ribose(2-) . It is also related to or classified as nucleotide-sugar  .


The molecule <smiles>ClC(Cl)C(Cl)(Cl)Cl</smiles> <smiles>ClC(Cl)C(Cl)(Cl)Cl</smiles> is A member of the class of chloroethanes that is ethane in which five of the six hydrogens are replaced by chlorines. A non-flammable, high-boiling liquid (b.p. 161-162degreeC) with relative density 1.67 and an odour resembling that of chloroform, it is used as a solvent for oil and grease, in metal cleaning, and in the separation of coal from impurities. It has the role of non-polar solvent . It is also related to or classified as chloroethanes .


The molecule <smiles>O[C@@H]1CO[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1CO[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@H]1O</smiles> is A glycosyloxyflavone that is apigenin substituted kaempferol in which the hydroxyl hydrogen at position 3 is replaced by a beta-D-xylosyl residue. It has the role of metabolite . Its functional parent is kaempferol . It is a conjugate acid of kaempferol 3-O-beta-D-xyloside(1-) .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as trihydroxyflavone , monosaccharide derivative .


The molecule <smiles>Cc1c(N)cccc1N</smiles> <smiles>Cc1c(N)cccc1N</smiles> is A diamine that is toluene in which both of the hydrogens ortho- to the methyl group are replaced by amino groups. It has the role of mutagen . It is also related to or classified as diamine  . It is also related to or classified as primary amino compound .


The molecule <smiles>CCCCCC\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>CCCCCC\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 2,3-trans-enoyl CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-nonenoyl-CoA; major species at pH 7.3. It is also related to or classified as 2,3-trans-enoyl CoA(4-)  .


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC</smiles> is A D-glucosyl-N-acylsphingosine in which the ceramide N-acyl group is dodecanoyl. It is also related to or classified as beta-D-glucosyl-N-acylsphingosine  . It is also related to or classified as D-glucosyl-N-acylsphingosine  .


The molecule <smiles>[O-]C(=O)CCCCCCC([O-])=O</smiles> <smiles>[O-]C(=O)CCCCCCC([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of suberic acid; major species at pH 7.3.  It is also related to or classified as saturated dicarboxylic acid dianion(2-)  . It is also related to or classified as suberate .


The molecule <smiles>CCCN(CCC)C(=O)C(CCC(O)=O)NC(=O)c1ccccc1</smiles> <smiles>CCCN(CCC)C(=O)C(CCC(O)=O)NC(=O)c1ccccc1</smiles> is A dicarboxylic acid monoamide obtained by formal condensation of the alpha-carboxy group of N-benzoylglutamic acid with dippropylamine. It is also related to or classified as benzamides , dicarboxylic acid monoamide , glutamine derivative .


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


The molecule <smiles>[O-]C(=O)CCCCCCCCCCCCCCCCCCCCC=O</smiles> <smiles>[O-]C(=O)CCCCCCCCCCCCCCCCCCCCC=O</smiles> is an oxo fatty acid anion that is the conjugate base of 22-ketodocosanoic 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 omega-oxo fatty acid anion  . It is also related to or classified as aldehydic acid anion .


The molecule <smiles>CC(C(O)=O)c1ccc(C2CCCCC2)c2ccccc12</smiles> <smiles>CC(C(O)=O)c1ccc(C2CCCCC2)c2ccccc12</smiles> is A member of the class of naphthalenes that is propionic acid in which one of the alpha-hydrogens is replaced by a 4-cyclohexyl-1-naphthyl group. Its functional parent is propionic acid . It is also related to or classified as monocarboxylic acid , naphthalenes .


The molecule <smiles>O[C@@H]1[C@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]1O</smiles> <smiles>O[C@@H]1[C@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]1O</smiles> is A myo-inositol bisphosphate in which the two phosphate groups are located at positions 3 and 5. It is a conjugate acid of 1D-myo-inositol 3,5-bisphosphate(4-) . It is also related to or classified as myo-inositol bisphosphate .


The molecule <smiles>C[C@@H](O)[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H](O)[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]1O</smiles> is A dTDP-sugar having alpha-D-fucofuranose as the sugar component. It is a conjugate acid of dTDP-alpha-D-fucofuranose(2-) . It is also related to or classified as dTDP-sugar  .


The molecule <smiles>O[C@@H]1[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O</smiles> <smiles>O[C@@H]1[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O</smiles> is an inositol phosphate oxoanion obtained by deprotonation of the four phosphate OH groups of 1D-myo-inositol 3,5-bisphosphate; major species at pH 7.3. It is also related to or classified as inositol phosphate oxoanion .


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC</smiles> is A beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as (15Z)-tetracosenoyl. It has the role of mouse metabolite . Its functional parent is (15Z)-tetracosenoic acid . It is also related to or classified as beta-D-glucosyl-N-acylsphingosine  .


The molecule <smiles>CC(=O)O[C@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C)C#C</smiles> <smiles>CC(=O)O[C@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C)C#C</smiles> is A 3-oxo Delta(4)-steroid that is norethisterone in which the hydroxy group has been converted to its acetate ester. It has the role of synthetic oral contraceptive . It has the role of progestin . Its functional parent is norethisterone . It is also related to or classified as acetate ester  . It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as terminal acetylenic compound  .


The molecule <smiles>[O-]C(=O)CCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> <smiles>[O-]C(=O)CCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of docosanedioic acid; major species at pH 7.3. It is also related to or classified as saturated dicarboxylic acid dianion(2-)  .


The molecule <smiles>[O-]C(=O)CCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> <smiles>[O-]C(=O)CCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of hexacosanedioic acid; major species at pH 7.3. It is also related to or classified as saturated dicarboxylic acid dianion(2-)  .


The molecule <smiles>CCCCCC\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>CCCCCC\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 2,3-trans-enoyl CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-nonenoic acid. It is a conjugate acid of trans-2-nonenoyl-CoA(4-) .  It is also related to or classified as trans-2-enoyl-CoA  . It is also related to or classified as monounsaturated fatty acyl-CoA .


The molecule <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCC=O</smiles> <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCC=O</smiles> is A long-chain oxo-fatty acid that is the 22-oxo derivative of docosanoic acid. Its functional parent is docosanoic acid . It is a conjugate acid of 22-oxodocosanoate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as aldehydic acid , omega-oxo fatty acid .


The molecule <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> is an alpha,omega-dicarboxylic acid that is docosane in which the methyl groups have been oxidised to the corresponding carboxylic acids. It has the role of metabolite . It is a conjugate acid of docosanedioate(2-) . It is also related to or classified as dicarboxylic fatty acid , alpha,omega-dicarboxylic acid .


The molecule <smiles>[O-]C(=O)CCCCCCCCCCCCCCCCCCCCCCCCC=O</smiles> <smiles>[O-]C(=O)CCCCCCCCCCCCCCCCCCCCCCCCC=O</smiles> is an omega-oxo fatty acid anion that is the conjugate base of 26-oxohexacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as omega-oxo fatty acid anion  .


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)CCCCCCCCCCC([O-])=O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCC([O-])=O</smiles> is an acyl-CoA oxoanion that is the pentaanion of dodecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups. It is also related to or classified as omega-carboxy-(fatty acyl)-CoA(5-)  . It is also related to or classified as omega-carboxyacyl-CoA(5-)  .


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)CCCCCCCCC([O-])=O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC([O-])=O</smiles> is an acyl-CoA oxoanion that is the pentaanion of decanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups. It is also related to or classified as omega-carboxy-(fatty acyl)-CoA(5-)  . It is also related to or classified as omega-carboxyacyl-CoA(5-)  .


The molecule <smiles>O=NN1CCCCC1</smiles> <smiles>O=NN1CCCCC1</smiles> is A nitrosamine that is piperidine in which the hydrogen attached to the nitrogen is replaced by a nitroso group. One of the many carcinogens detected in cigarette smoke, it is found in meat, cheese and spices that have been treated with the preservative sodium nitrite. It has the role of mutagen . It has the role of carcinogenic agent . It has the role of apoptosis inducer . It has the role of environmental contaminant . It is also related to or classified as piperidine  . It is also related to or classified as nitrosamine  .


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)CCCCCCC([O-])=O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC([O-])=O</smiles> is an acyl-CoA oxoanion that is the pentaanion of octanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups. It is also related to or classified as omega-carboxy-(fatty acyl)-CoA(5-)  . It is also related to or classified as omega-carboxyacyl-CoA(5-)  .


The molecule <smiles>OCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> <smiles>OCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of 26-hydroxyhexacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as omega-hydroxy-very-long-chain fatty acid anion  .


The molecule <smiles>OCCCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> <smiles>OCCCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> is an omega-hydroxy-long-chain fatty acid anion that is the conjugate base of 22-hydroxydocosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as omega-hydroxy-long-chain fatty acid anion  .


The molecule <smiles>NC(=O)\C=C/c1ccccc1</smiles> <smiles>NC(=O)\C=C/c1ccccc1</smiles> is the Z (cis) isomer of cinnamamide. It is also related to or classified as cinnamamide  .


The molecule <smiles>OC(CCCCCCCCCCCCC(O)=O)=O</smiles> <smiles>OC(CCCCCCCCCCCCC(O)=O)=O</smiles> is an alpha,omega-dicarboxylic acid that is tetradecane in which the methyl groups have been oxidised to the corresponding carboxylic acids. It has the role of human metabolite . It is a conjugate acid of tetradecanedioate(2-) . It is also related to or classified as dicarboxylic fatty acid , alpha,omega-dicarboxylic acid .


The molecule <smiles>OCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> <smiles>OCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> is the omega-hydroxy fatty acid obtained by hydroxylation at position 26 of hexacosanoic acid. It has the role of metabolite . Its functional parent is hexacosanoic acid . It is a conjugate acid of 26-hydroxyhexacosanoate . It is also related to or classified as omega-hydroxy-very-long-chain fatty acid  .


The molecule <smiles>O=NN1CCOCC1</smiles> <smiles>O=NN1CCOCC1</smiles> is A nitrosamine that is morpholine in which the hydrogen attached to the nitrogen is replaced by a nitroso group. A carcinogen and mutagen, it is found in snuff tobacco. It has the role of mutagen . It has the role of carcinogenic agent . It is also related to or classified as nitrosamine  .


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\CCCCC([O-])=O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCCC([O-])=O</smiles> is an acyl-CoA oxoanion that is the pentaanion of trans-2-octenedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>CN(C)c1ccc(cc1)\N=N\c1cccc(C)c1</smiles> <smiles>CN(C)c1ccc(cc1)\N=N\c1cccc(C)c1</smiles> is A member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at position 3 by a methyl group, while the other is substituted at position 4 by a dimethylamino group. It is a potent liver carcinogen. It has the role of carcinogenic agent . It is also related to or classified as azobenzenes  . It is also related to or classified as tertiary amino compound .


The molecule <smiles>CC(C)O[Si](C)(C)C</smiles> <smiles>CC(C)O[Si](C)(C)C</smiles> is A silyl ether that is isopropanol in which the hydroxyl hydrogen is replaced by a trimethylsilyl group. Its functional parent is propan-2-ol . It is also related to or classified as silyl ether  .


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCC([O-])=O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCC([O-])=O</smiles> is an acyl-CoA oxoanion that is the pentaanion of 3-oxooctanedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>OCCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> <smiles>OCCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> is an omega-hydroxy-long-chain fatty acid obtained by monohydroxylation of the terminal methyl group of docosanoic acid. It has the role of metabolite . Its functional parent is docosanoic acid . It is a conjugate acid of 22-hydroxydocosanoate . It is also related to or classified as omega-hydroxy-long-chain fatty acid  .


The molecule <smiles>CC(=O)ON(C(C)=O)c1ccc-2c(Cc3ccccc-23)c1</smiles> <smiles>CC(=O)ON(C(C)=O)c1ccc-2c(Cc3ccccc-23)c1</smiles> is A 2-acetamidofluorene compound in which the parent 2-acetamidofluorene is substituted on nitrogen by an acetoxy group. It has the role of mutagen . It has the role of carcinogenic agent . It is also related to or classified as 2-acetamidofluorenes .


The molecule <smiles>Cn1cnc2n(cnc2c1=O)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](CO)O[C@H]([C@@H]4O)n4cnc5c(O)ncnc45)O[C@H]([C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)O[C@H]([C@@H]2O)n2ccc(N)nc2=O)[C@@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2ccc(=O)[nH]c2=O)[C@H]1O</smiles> <smiles>Cn1cnc2n(cnc2c1=O)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](CO)O[C@H]([C@@H]4O)n4cnc5c(O)ncnc45)O[C@H]([C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)O[C@H]([C@@H]2O)n2ccc(N)nc2=O)[C@@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2ccc(=O)[nH]c2=O)[C@H]1O</smiles> is A tRNA oligonucleotide comprised of a sequence of one inosine, one guanosine, one cytidine, one 1-methylinosine and one uridine residue connected by 3'->5' phosphodiester linkages and with a phosphoric residue at the 3'-terminus.. It is also related to or classified as tRNA oligonucleotide .


The molecule <smiles>C=12C3=C(CC1C=CC=C2NC(=O)C)C=CC=C3</smiles> <smiles>C=12C3=C(CC1C=CC=C2NC(=O)C)C=CC=C3</smiles> is A member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen is replaced by a 9H-fluoren-4-yl group. It has the role of mitogen . It is also related to or classified as acetamides , fluorenes .


The molecule <smiles>NC1CCCNC1=O</smiles> <smiles>NC1CCCNC1=O</smiles> is A delta-lactam that is 2-piperidone substituted at position 3 by an amino group. It has the role of human metabolite .   It is also related to or classified as delta-lactam  . It is also related to or classified as piperidones , primary amino compound .


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@@H](O)CCCCC([O-])=O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCCCC([O-])=O</smiles> is an acyl-CoA oxoanion that is the pentaanion of (S)-3-hydroxyoctanedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion .


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\CCCCCCC([O-])=O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCCCCC([O-])=O</smiles> is an acyl-CoA oxoanion that is the pentaanion of trans-2-decenedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion .


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\CCCCCCCCC([O-])=O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCCCCCCC([O-])=O</smiles> is an acyl-CoA oxoanion that is the pentaanion of trans-2-dodecenedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion .


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)CCCCCCCCCCC(O)=O</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCC(O)=O</smiles> is an alpha,omega dicarboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of dodecanedioic acid. Its functional parent is dodecanedioic acid . It is a conjugate acid of dodecanedioyl-CoA(5-) . It is also related to or classified as omega-carboxyacyl-CoA  .


The molecule <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> is an alpha,omega-dicarboxylic acid that is hexacosane in which the methyl groups have been oxidised to the corresponding carboxylic acids. It is a conjugate acid of hexacosanedioate(2-) . It is also related to or classified as dicarboxylic fatty acid , alpha,omega-dicarboxylic acid .


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCC([O-])=O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCC([O-])=O</smiles> is an acyl-CoA oxoanion that is the pentaanion of 3-oxodecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion .


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@@H](O)CCCCCCCCC([O-])=O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCCCCCCCC([O-])=O</smiles> is an acyl-CoA oxoanion that is the pentaanion of (S)-3-hydroxydodecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion .


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@@H](O)CCCCCCC([O-])=O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCCCCCC([O-])=O</smiles> is an acyl-CoA oxoanion that is the pentaanion of (S)-3-hydroxydecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion .


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)CCCCCCCCC(O)=O</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC(O)=O</smiles> is an alpha,omega dicarboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of decanedioic acid. Its functional parent is sebacic acid . It is a conjugate acid of decanedioyl-CoA(5-) . It is also related to or classified as omega-carboxyacyl-CoA  .


The molecule <smiles>Cc1cc2C(=O)c3cccc(O)c3C(=O)c2c(O)c1O</smiles> <smiles>Cc1cc2C(=O)c3cccc(O)c3C(=O)c2c(O)c1O</smiles> is A trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by a methyl substituent at C-3 and by hydroxy groups at C-1, C-2 and C-8. Its functional parent is chrysophanol . It is also related to or classified as trihydroxyanthraquinone .


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCC([O-])=O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCC([O-])=O</smiles> is an acyl-CoA oxoanion that is the pentaanion of 3-oxododecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an (S)-3-hydroxyacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoyl-CoA; major species at pH 7.3. It is also related to or classified as very long-chain fatty acyl-CoA(4-)  . It is also related to or classified as (S)-3-hydroxyacyl-CoA(4-)  .


The molecule <smiles>COc1ccc(O)cc1C(C)(C)C</smiles> <smiles>COc1ccc(O)cc1C(C)(C)C</smiles> is an aromatic ether that is 4-methoxyphenol in which one of the hydrogens ortho- to the methoxy group is replaced by a tert-butyl group. It is also related to or classified as phenols  . It is also related to or classified as aromatic ether .


The molecule <smiles>COc1ccc(O)c(c1)C(C)(C)C</smiles> <smiles>COc1ccc(O)c(c1)C(C)(C)C</smiles> is an aromatic ether that is 4-methoxyphenol in which one of the hydrogens ortho- to the phenolic hydroxy group is replaced by a tert-butyl group. It has the role of antioxidant . It has the role of human xenobiotic metabolite . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether .


The molecule <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC=O</smiles> <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC=O</smiles> is the omega-oxo fatty acid obtained by oxygenation at position 26 of hexacosanoic acid. Its functional parent is hexacosanoic acid . It is a conjugate acid of 26-oxohexacosanoate .  It is also related to or classified as very long-chain fatty acid  . It is also related to or classified as aldehydic acid , omega-oxo fatty acid .


The molecule <smiles>C[Si](C)(C)Oc1nc(O[Si](C)(C)C)c2n(cnc2n1)[Si](C)(C)C</smiles> <smiles>C[Si](C)(C)Oc1nc(O[Si](C)(C)C)c2n(cnc2n1)[Si](C)(C)C</smiles> is A silyl ether that is 2,6-dihydroxypurine carrying three trimethylsilyl substituents at positions O-2, O-6 and N-7.  It is also related to or classified as silyl ether  . It is also related to or classified as purines , N-silyl compound .


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)CCCCCCC(O)=O</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC(O)=O</smiles> is an alpha,omega dicarboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of octanedioic acid. Its functional parent is suberic acid . It is a conjugate acid of octanedioyl-CoA(5-) . It is also related to or classified as omega-carboxyacyl-CoA  .


The molecule <smiles>Cn1cnc2n(cnc2c1=O)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](COP(O)(=O)O[C@@H]8[C@@H](COP(O)(=O)O[C@@H]9[C@@H](CO)O[C@H]([C@@H]9O)n9ccc(N)nc9=O)O[C@H]([C@@H]8O)n8cnc9c8nc(N)[nH]c9=O)O[C@H]([C@@H]7O)n7ccc(N)nc7=O)O[C@H]([C@@H]6O)n6ccc(=O)[nH]c6=O)O[C@H]([C@@H]5O)n5ccc(=O)[nH]c5=O)O[C@H]([C@@H]4O)n4cnc5c(O)ncnc45)O[C@H]([C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)O[C@H]([C@@H]2O)n2ccc(N)nc2=O)[C@@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c2nc(N)[nH]c3=O)n2ccc(N)nc2=O)n2cnc3c2nc(N)[nH]c3=O)n2ccc(=O)[nH]c2=O)[C@H]1O</smiles> <smiles>Cn1cnc2n(cnc2c1=O)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](COP(O)(=O)O[C@@H]8[C@@H](COP(O)(=O)O[C@@H]9[C@@H](CO)O[C@H]([C@@H]9O)n9ccc(N)nc9=O)O[C@H]([C@@H]8O)n8cnc9c8nc(N)[nH]c9=O)O[C@H]([C@@H]7O)n7ccc(N)nc7=O)O[C@H]([C@@H]6O)n6ccc(=O)[nH]c6=O)O[C@H]([C@@H]5O)n5ccc(=O)[nH]c5=O)O[C@H]([C@@H]4O)n4cnc5c(O)ncnc45)O[C@H]([C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)O[C@H]([C@@H]2O)n2ccc(N)nc2=O)[C@@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c2nc(N)[nH]c3=O)n2ccc(N)nc2=O)n2cnc3c2nc(N)[nH]c3=O)n2ccc(=O)[nH]c2=O)[C@H]1O</smiles> is A tRNA oligonucleotide comprised of one inosine, one 1-methylated inosine, four cytidine, four guanosine and three uridine residues connected by 3'->5' phosphodiester linkages in the sequence C-G-C-U-U-I-G-C-m(1)I-U-G-C-G and with a phosphoric residue at the 3'-terminus. It can exist in a hairpin structure, with hydrogen bonding linking the three complementary base pairs at each terminus. It is also related to or classified as tRNA oligonucleotide .


The molecule <smiles>Cn1cnc2n(cnc2c1=O)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](CO)O[C@H]([C@@H]4O)n4cnc5c(N)ncnc45)O[C@H]([C@@H]3O)n3cnc4c(O)ncnc34)O[C@H]([C@@H]2O)n2ccc(N)nc2=O)[C@@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2ccc(=O)[nH]c2=O)[C@H]1O</smiles> <smiles>Cn1cnc2n(cnc2c1=O)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](CO)O[C@H]([C@@H]4O)n4cnc5c(N)ncnc45)O[C@H]([C@@H]3O)n3cnc4c(O)ncnc34)O[C@H]([C@@H]2O)n2ccc(N)nc2=O)[C@@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2ccc(=O)[nH]c2=O)[C@H]1O</smiles> is A tRNA oligonucleotide comprised of a sequence of adenosine, inosine, cytidine, 1-methylinosine and uridine residues connected by 3'->5' phosphodiester linkages and with a phosphoric residue at the 3'-terminus. It is also related to or classified as tRNA oligonucleotide .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an (S)-3-hydroxyacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (3S,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosapentaenoyl-CoA; major species at pH 7.3. It is also related to or classified as (S)-3-hydroxyacyl-CoA(4-)  .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\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/C\C=C/C\C=C/CC\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 2,3-trans-enoyl CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-CoA; major species at pH 7.3. It is also related to or classified as very long-chain fatty acyl-CoA(4-)  . It is also related to or classified as 2,3-trans-enoyl CoA(4-)  .


The molecule <smiles>C[Si](C)(C)OCc1ccccc1</smiles> <smiles>C[Si](C)(C)OCc1ccccc1</smiles> is A silyl ether that is benzyl alcohol in which the hydroxyl hydrogen is replaced by a trimethylsilyl group. Its functional parent is benzyl alcohol .  It is also related to or classified as silyl ether  . It is also related to or classified as benzenes .


The molecule <smiles>Oc1cc(O)c2c(c1)oc1ccc(O)c(O)c1c2=O</smiles> <smiles>Oc1cc(O)c2c(c1)oc1ccc(O)c(O)c1c2=O</smiles> is A member of the class of  xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 2, 6 and 8. It has the role of plant metabolite . It is also related to or classified as polyphenol , xanthones .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=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=C/CCC(=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-) arising from deprotonation of the phosphate and diphosphate functions of (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl-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-)  .


The molecule <smiles>CC(=O)Nc1ccc(cc1)C(=O)CCl</smiles> <smiles>CC(=O)Nc1ccc(cc1)C(=O)CCl</smiles> is an alpha-chloroketone that is acetanilide in the para- position is substituted by a chloroacetyl group. It is also related to or classified as acetamides , alpha-chloroketone , aromatic ketone .


The molecule <smiles>Cn1cnc2n(cnc2c1=O)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](CO)O[C@H]([C@@H]6O)n6cnc7c(O)ncnc67)O[C@H]([C@@H]5O)n5cnc6c(N)ncnc56)O[C@H]([C@@H]4O)n4cnc5c(N)ncnc45)O[C@H]([C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)O[C@H]([C@@H]2O)n2ccc(N)nc2=O)[C@@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2ccc(=O)[nH]c2=O)[C@H]1O</smiles> <smiles>Cn1cnc2n(cnc2c1=O)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](CO)O[C@H]([C@@H]6O)n6cnc7c(O)ncnc67)O[C@H]([C@@H]5O)n5cnc6c(N)ncnc56)O[C@H]([C@@H]4O)n4cnc5c(N)ncnc45)O[C@H]([C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)O[C@H]([C@@H]2O)n2ccc(N)nc2=O)[C@@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2ccc(=O)[nH]c2=O)[C@H]1O</smiles> is A tRNA oligonucleotide comprised of a sequence of inosine, two adenosine, guanosine, cytidine, 1-methylinosine and uridine residues connected by 3'->5' phosphodiester linkages and with a phosphoric residue at the 3'-terminus. It is also related to or classified as tRNA oligonucleotide .


The molecule <smiles>COc1cc(\C=C/C(O)=O)cc(OC)c1O</smiles> <smiles>COc1cc(\C=C/C(O)=O)cc(OC)c1O</smiles> is A 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid in which the double bond has cis-configuration. It has been isolated from the shoots of alfalfa. It has the role of plant metabolite . It is also related to or classified as sinapic acid  .


The molecule <smiles>Cn1cnc2n(cnc2c1=O)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](CO)O[C@H]([C@@H]7O)n7cnc8c(O)ncnc78)O[C@H]([C@@H]6O)n6cnc7c(N)ncnc67)O[C@H]([C@@H]5O)n5cnc6c(N)ncnc56)O[C@H]([C@@H]4O)n4cnc5c(N)ncnc45)O[C@H]([C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)O[C@H]([C@@H]2O)n2ccc(N)nc2=O)[C@@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2ccc(=O)[nH]c2=O)[C@H]1O</smiles> <smiles>Cn1cnc2n(cnc2c1=O)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](CO)O[C@H]([C@@H]7O)n7cnc8c(O)ncnc78)O[C@H]([C@@H]6O)n6cnc7c(N)ncnc67)O[C@H]([C@@H]5O)n5cnc6c(N)ncnc56)O[C@H]([C@@H]4O)n4cnc5c(N)ncnc45)O[C@H]([C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)O[C@H]([C@@H]2O)n2ccc(N)nc2=O)[C@@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2ccc(=O)[nH]c2=O)[C@H]1O</smiles> is A tRNA oligonucleotide comprised of a sequence of inosine, three adenosine, guanosine, cytidine, 1-methylinosine and uridine residues connected by 3'->5' phosphodiester linkages and with a phosphoric residue at the 3'-terminus. It is also related to or classified as tRNA oligonucleotide .