The molecule <smiles>CCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(O)=O</smiles> <smiles>CCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(O)=O</smiles> is A linear seventeen-membered polypeptide comprising the sequence Glu-Asn-Pro-Val-Val-Ala-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the histidyl residue at position 88 replaced by alanyl [MBP83-99(A(88))]. It has the role of epitope . It is also related to or classified as polypeptide  .


The molecule <smiles>[C@@H](COC(=O)CCCC/C=C\CCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)CCCC/C=C\CCCCCCCCCCC</smiles> <smiles>[C@@H](COC(=O)CCCC/C=C\CCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)CCCC/C=C\CCCCCCCCCCC</smiles> is A 1,2-di-octadecenoyl-sn-glycero-3-phosphocholine in which the acyl group specified at positions 1 and 2 is (6Z)-octadecenoyl. It has the role of human metabolite . Its functional parent is petroselinic acid . It is also related to or classified as 1,2-di-octadecenoyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>C(O)[C@H](OC(CCCCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> <smiles>C(O)[C@H](OC(CCCCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is A 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as (9Z,12Z)-octadecadienoyl and octadecanoyl respectively. Its functional parent is linoleic acid . Its functional parent is octadecanoic acid . It is also related to or classified as 1,2-diacyl-sn-glycerol  . It is also related to or classified as diacylglycerol 36:2  .


The molecule <smiles>C[C@H](\C=C\[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C</smiles> <smiles>C[C@H](\C=C\[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C</smiles> is A hydroxycalciol that is vitamin D2 in which the hydrogen at position 25 has been replaced by a hydroxy group. It has the role of bone density conservation agent . It has the role of nutraceutical . It has the role of human xenobiotic metabolite . Its functional parent is vitamin D2 .   It is also related to or classified as hydroxycalciol  . It is also related to or classified as vitamin D , seco-ergostane .


The molecule <smiles>C[C@H](\C=C\[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C</smiles> <smiles>C[C@H](\C=C\[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C</smiles> is A hydroxycalciol that is vitamin D2 bearing additional hydroxy substituents at positions 1alpha and 25. It has the role of bone density conservation agent . It has the role of nutraceutical . It has the role of human xenobiotic metabolite . Its functional parent is vitamin D2 .   It is also related to or classified as hydroxycalciol  . It is also related to or classified as vitamin D , seco-ergostane .


The molecule <smiles>Cc1nc(CC[C@@H]2OC(=O)[C@H]2CCCCCCCC=C)cs1</smiles> <smiles>Cc1nc(CC[C@@H]2OC(=O)[C@H]2CCCCCCCC=C)cs1</smiles> is A 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(non-8-en-1-yl)oxetan-2-one in which the stereocentres at positions 3 and 4 have S-configuration. It is also related to or classified as 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(non-8-en-1-yl)oxetan-2-one  .


The molecule <smiles>CCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are pentadecanoyl and (5Z,8Z,11Z,14Z)-eicosatetraenoyl respectively. It has the role of human metabolite . Its functional parent is arachidonic acid . Its functional parent is pentadecanoic acid . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>Cc1nc(CC[C@H]2OC(=O)[C@@H]2CCCCCCCC=C)cs1</smiles> <smiles>Cc1nc(CC[C@H]2OC(=O)[C@@H]2CCCCCCCC=C)cs1</smiles> is A 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(non-8-en-1-yl)oxetan-2-one in which the stereocentres at positions 3 and 4 have R-configuration. It is also related to or classified as 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(non-8-en-1-yl)oxetan-2-one  .


The molecule <smiles>CC(O)C(O)C(O)=O</smiles> <smiles>CC(O)C(O)C(O)=O</smiles> is A  hydroxybutyric acid substituted by hydroxy groups at positions 2 and 3 respectively. It has the role of human metabolite . It is also related to or classified as hydroxybutyric acid .


The molecule <smiles>CCCCCCCC\C=C(/CCCCCCCC(O)=O)[N+]([O-])=O</smiles> <smiles>CCCCCCCC\C=C(/CCCCCCCC(O)=O)[N+]([O-])=O</smiles> is A nitro fatty acid that is (9E)-octadec-9-enoic (elaidic) acid substituted by a nitro group at position 9. It has the role of human metabolite . Its functional parent is elaidic acid . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as monounsaturated fatty acid , nitro fatty acid .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/CCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/CCCCCC</smiles> is A diacylglycerol 34:1 in which the acyl groups specified at positions 1 and 2 are (11Z)-octadecenoyl and hexadecanoyl respectively. Its functional parent is hexadecanoic acid . Its functional parent is cis-vaccenic acid . It is also related to or classified as 1,2-diacyl-sn-glycerol  . It is also related to or classified as diacylglycerol 34:1  .


The molecule <smiles>OC[C@@H](O)[C@@H](O)CC(O)=O</smiles> <smiles>OC[C@@H](O)[C@@H](O)CC(O)=O</smiles> is A pentonic acid that is the 2-deoxy derivative of D-ribonic acid. It has the role of human metabolite . Its functional parent is D-ribonic acid . It is a conjugate acid of 2-deoxy-D-ribonate . It is also related to or classified as pentonic acid .


The molecule <smiles>COc1ccc([C@@H]2COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C2)c(O)c1OC</smiles> <smiles>COc1ccc([C@@H]2COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C2)c(O)c1OC</smiles> is A monosaccharide derivative that is (R)-isoflavan substituted by a hydroxy group substituted at position 2', methoxy groups at positions 3' and 4' and a beta-D-glucopyranosyloxy group at position 7 respectively. It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as monosaccharide derivative , hydroxyisoflavans , methoxyisoflavan .


The molecule <smiles>CCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(O)=O</smiles> <smiles>CCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(O)=O</smiles> is A linear 27-membered polypeptide comprising the sequence Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Glu-Asn-Pro-Ala-Val-His-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the valyl residue at position 86 replaced by alanyl [MBP83-99(A(86))] and with an (L-lysylglycyl)5 [(KG5)] linker attached to the glutamine(83) (E(83)) residue. It is also related to or classified as polypeptide  .


The molecule <smiles>CCC(=O)N1CCCC1C(O)=O</smiles> <smiles>CCC(=O)N1CCCC1C(O)=O</smiles> is A N-acylpyrrolidine that is proline substituted by a propanoyl group at the nitrogen atom. Its functional parent is proline . It is also related to or classified as pyrrolidinemonocarboxylic acid , N-acylpyrrolidine , non-proteinogenic alpha-amino acid .


The molecule <smiles>O.O.[Mn++].[O-]S([O-])(=O)=O</smiles> <smiles>O.O.[Mn++].[O-]S([O-])(=O)=O</smiles> is A hydrate that is the dihydrate form of manganese(II) sulfate. It has the role of nutraceutical . It is also related to or classified as manganese molecular entity , hydrate , metal sulfate .


The molecule <smiles>OC(=C)C(O)=O</smiles> <smiles>OC(=C)C(O)=O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is  acrylic acid substituted by a hydroxy group at position 2. It has the role of human metabolite . Its functional parent is acrylic acid . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CCC(C)C(=O)NCC(O)=O</smiles> <smiles>CCC(C)C(=O)NCC(O)=O</smiles> is A N-acylglycine that is glycine substituted by a 2-methylbutanoyl group at the N atom. It has the role of human metabolite . Its functional parent is 2-methylbutyric acid . It is also related to or classified as N-acylglycine  .


The molecule <smiles>C[C@@](O)(CO)[C@@H](O)CO</smiles> <smiles>C[C@@](O)(CO)[C@@H](O)CO</smiles> is A tetritol that is  erythritol substituted by a methyl group at position 2. It has the role of human metabolite . Its functional parent is erythritol . It is also related to or classified as tetritol  .


The molecule <smiles>O.[Mn++].[O-]S([O-])(=O)=O</smiles> <smiles>O.[Mn++].[O-]S([O-])(=O)=O</smiles> is A hydrate that is the monohydrate form of manganese(II) sulfate. It has the role of nutraceutical . It is also related to or classified as manganese molecular entity , hydrate , metal sulfate .


The molecule <smiles>OC(CC(O)=O)c1cccc(O)c1</smiles> <smiles>OC(CC(O)=O)c1cccc(O)c1</smiles> is A dihydroxy monocarboxylic acid that is 3-hydroxypropanoic acid substituted by a 3-hydroxyphenyl group at position 3. It has the role of human urinary metabolite . Its functional parent is 3-hydroxypropionic acid . It is also related to or classified as phenols  . It is also related to or classified as dihydroxy monocarboxylic acid .


The molecule <smiles>OCCC(O)C(O)=O</smiles> <smiles>OCCC(O)C(O)=O</smiles> is A omega-hydroxy fatty acid that is butyric acid substituted by hydroxy groups at positions 2 and 4 respectively. It is also related to or classified as 2-hydroxy fatty acid  . It is also related to or classified as omega-hydroxy-short-chain fatty acid , hydroxybutyric acid .


The molecule <smiles>[H+].CN(C)c1ccc2nc3cc(C)c(N)cc3nc2c1</smiles> <smiles>[H+].CN(C)c1ccc2nc3cc(C)c(N)cc3nc2c1</smiles> is an organic cation obtained by protonation of neutral red free base. It is a conjugate acid of neutral red base . It is also related to or classified as organic cation .


The molecule <smiles>OC[C@@H](O)[C@@H](O)CC([O-])=O</smiles> <smiles>OC[C@@H](O)[C@@H](O)CC([O-])=O</smiles> is A member of the class of ribonates that is the  conjugate base of 2-deoxy-D-ribonic acid. It has the role of human metabolite . It is also related to or classified as ribonates .


The molecule <smiles>O.O.O.O.[Mn++].[O-]S([O-])(=O)=O</smiles> <smiles>O.O.O.O.[Mn++].[O-]S([O-])(=O)=O</smiles> is A hydrate that is the tetrahydrate form of manganese(II) sulfate. It has the role of nutraceutical . It is also related to or classified as manganese molecular entity , hydrate , metal sulfate .


The molecule <smiles>CCC(=O)C(C)C(O)=O</smiles> <smiles>CCC(=O)C(C)C(O)=O</smiles> is A 3-oxo monocarboxylic acid that is valeric acid substituted by a methyl group at position 2 and a keto group at position 3. It has the role of human metabolite . Its functional parent is valeric acid . It is also related to or classified as 3-oxo monocarboxylic acid .


The molecule <smiles>OCC(O)CC(O)=O</smiles> <smiles>OCC(O)CC(O)=O</smiles> is A omega-hydroxy fatty acid that is butyric acid substituted by hydroxy groups at positions 3 and 4 respectively. It has the role of human metabolite . Its functional parent is butyric acid .  It is also related to or classified as 3-hydroxy fatty acid  . It is also related to or classified as omega-hydroxy-short-chain fatty acid .


The molecule <smiles>Cl.CN(C)c1ccc2nc3cc(C)c(N)cc3nc2c1</smiles> <smiles>Cl.CN(C)c1ccc2nc3cc(C)c(N)cc3nc2c1</smiles> is A hydrochloride obtained by combining the free base of neutral red with one equivalent of hydrochloric acid. Neutral red acts as a pH indicator, changing from red to yellow between pH 6.8 and 8.0. It has the role of dye . It has the role of acid-base indicator . It has the role of two-colour indicator . It is also related to or classified as hydrochloride .


The molecule <smiles>OC1(O)C(=O)c2ccccc2C1=O</smiles> <smiles>OC1(O)C(=O)c2ccccc2C1=O</smiles> is A member of the class of indanones that is indane-1,3-dione bearing two additional hydroxy substituents at position 2. It has the role of colour indicator . It has the role of human metabolite .  It is also related to or classified as ketone hydrate  . It is also related to or classified as indanones , beta-diketone , aromatic ketone .


The molecule <smiles>O.O.O.O.Cl[Mn]Cl</smiles> <smiles>O.O.O.O.Cl[Mn]Cl</smiles> is A hydrate that is the tetrahydrate form of manganese(II) chloride. It has the role of MRI contrast agent . It has the role of nutraceutical . It is also related to or classified as manganese coordination entity , hydrate , inorganic chloride .


The molecule <smiles>OC(=O)Cc1cccnc1</smiles> <smiles>OC(=O)Cc1cccnc1</smiles> is A monocarboxylic acid that is acetic acid substituted by a (pyridin-3-yl) group. It is a metabolite of nicotine and other tobacco alkaloids. It has the role of human xenobiotic metabolite . It is also related to or classified as monocarboxylic acid , pyridines .


The molecule <smiles>C[C@@H](O)[C@H](O)C(O)=O</smiles> <smiles>C[C@@H](O)[C@H](O)C(O)=O</smiles> is the (2S,3R)-stereoisomer of 2,3-dihydroxybutanoic acid. It has the role of human urinary metabolite . It is also related to or classified as 2,3-dihydroxybutanoic acid  .


The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@H]2O</smiles> <smiles>C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@H]2O</smiles> is an androstanoid with a 5beta-configuration formed by reduction across the C4-C5 double bond of epitestosterone. It has the role of human xenobiotic metabolite . It is also related to or classified as 3-oxo-5beta-steroid  . It is also related to or classified as 17alpha-hydroxy steroid , androstanoid .


The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO</smiles> <smiles>C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO</smiles> is A 3-oxo-5beta-steroid formed from 11-deoxycorticosterone by reduction across the C4-C5 double bond. It has the role of human xenobiotic metabolite . Its functional parent is 11-deoxycorticosterone . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as 3-oxo-5beta-steroid  . It is also related to or classified as 21-hydroxy steroid , 20-oxo steroid .


The molecule <smiles>COc1cc(\C=C\C(=O)O[C@@H]2C[C@@](O)(C[C@@H](O)[C@H]2O)C(O)=O)ccc1O</smiles> <smiles>COc1cc(\C=C\C(=O)O[C@@H]2C[C@@](O)(C[C@@H](O)[C@H]2O)C(O)=O)ccc1O</smiles> is A quinic acid that is the 3-O-feruloyl derivative of D-quinic acid. It has the role of plant metabolite . Its functional parent is (-)-quinic acid . Its functional parent is trans-ferulic acid .  It is also related to or classified as enoate ester  . It is also related to or classified as quinic acid .


The molecule <smiles>CN(C)c1ccc2nc3cc(C)c(N)cc3nc2c1</smiles> <smiles>CN(C)c1ccc2nc3cc(C)c(N)cc3nc2c1</smiles> is A member of the class of phenazines carrying methyl, amino and dimethylamino substituents at positions 2, 3 and 7 respectively. The free base of neutral red, which acts as a pH indicator, changing from red to yellow between pH 6.8 and 8.0. It has the role of dye . It has the role of acid-base indicator . It has the role of two-colour indicator . It is also related to or classified as aromatic amine , phenazines , primary amino compound , tertiary amino compound .


The molecule <smiles>Nc1nc(=O)n(cc1I)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1</smiles> <smiles>Nc1nc(=O)n(cc1I)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1</smiles> is A 2'-deoxycytidine phosphate that is 2'-deoxycytidine-5'-triphosphate in which the hydrogen at position 5 on the cytosine ring is replaced by iodine. Its functional parent is dCTP .  It is also related to or classified as organoiodine compound  . It is also related to or classified as 2'-deoxycytidine phosphate .


The molecule <smiles>OC(=O)c1ccc(O)o1</smiles> <smiles>OC(=O)c1ccc(O)o1</smiles> is A  hydroxy monocarboxylic acid that is furan substituted by a hydroxy group at position 5 and a carboxy group at position 2 respectively. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as furans , hydroxy monocarboxylic acid .


The molecule <smiles>CCC1C2CC(CN2C1=O)SCCN</smiles> <smiles>CCC1C2CC(CN2C1=O)SCCN</smiles> is A member of the class of azabicycloalkanes that is 1-azabicyclo[3.2.0]heptan-7-one substituted at positions 3 and 6 by (2-aminoethyl)thio and ethyl groups respectively.  It is also related to or classified as beta-lactam  . It is also related to or classified as aliphatic sulfide , azabicycloalkane , primary amino compound .


The molecule <smiles>C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A TDP-sugar having beta-L-rhamnose as the sugar component. It has the role of bacterial metabolite . It is a conjugate acid of TDP-beta-L-rhamnose(2-) . It is also related to or classified as TDP-sugar .


The molecule <smiles>C[C@@H]1C[C@@H](O)CC(C)(C)C1=O</smiles> <smiles>C[C@@H]1C[C@@H](O)CC(C)(C)C1=O</smiles> is A member of the class of hydroxycyclohexanones that is 4-hydroxycyclohexanone carrying a gem-dimethyl group at position 2 and an additional methyl substituent at position 6 (the 4R,6R-diastereomer). It has the role of bacterial metabolite . It is also related to or classified as hydroxycyclohexanone .


The molecule <smiles>C[C@@H]1CC(=O)[C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)O1</smiles> <smiles>C[C@@H]1CC(=O)[C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)O1</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of TDP-actinospectose; major species at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>COC(=O)CCCC(O)=O</smiles> <smiles>COC(=O)CCCC(O)=O</smiles> is A dicarboxylic acid monoester that the monomethyl ester of  glutaric acid. It has the role of human urinary metabolite . Its functional parent is glutaric acid . It is also related to or classified as dicarboxylic acid monoester .


The molecule <smiles>CC(CC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C</smiles> <smiles>CC(CC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C</smiles> is A bacterial hopanoid obtained by addition of an adenosyl group across the double bond of hopene. It has the role of bacterial metabolite .  It is also related to or classified as hopanoid  . It is also related to or classified as adenosines .


The molecule <smiles>C[C@H](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)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>C[C@H](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)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxochol-4-en-24-oic acid. It is a conjugate acid of 3-oxochol-4-en-24-oyl-CoA(4-) . It is also related to or classified as steroidal acyl-CoA .


The molecule <smiles>C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of TDP-beta-L-rhamnose; major species at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C[C@@H]1CC(=O)CC(C)(C)C1=O</smiles> <smiles>C[C@@H]1CC(=O)CC(C)(C)C1=O</smiles> is A member of the class of cyclohexanones that is cyclohexane-1,4-dionecarrying a gem-dimethyl group at position 2 and an additional methyl substituent at position 6 (the R-enantiomer). It has the role of bacterial metabolite . Its functional parent is cyclohexane-1,4-dione . It is also related to or classified as cyclohexanones .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC(CO)CO</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC(CO)CO</smiles> is A monoacylglycerol 20:5 in which the acyl group specified at position 2 is (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl. Its functional parent is all-cis-5,8,11,14,17-icosapentaenoic acid . It is also related to or classified as 2-acylglycerol 20:5  .


The molecule <smiles>C[C@@H]1CC(=O)[C@@H](O)[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)O1</smiles> <smiles>C[C@@H]1CC(=O)[C@@H](O)[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)O1</smiles> is A TDP-sugar having actinospectose as the sugar component. It has the role of bacterial metabolite . It is a conjugate acid of TDP-actinospectose(2-) .  It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as TDP-sugar .


The molecule <smiles>C[C@H](C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>C[C@H](C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxochola-4,22-dien-24-oic acid. It is a conjugate acid of 3-oxochola-4,22-dien-24-oyl-CoA(4-) . It is also related to or classified as steroidal acyl-CoA .


The molecule <smiles>[H][C@@]12CC[C@]3([C@@](CCC3=O)([C@@]2(CC[C@]4(C=CCC[C@@]41C)[H])[H])[H])C</smiles> <smiles>[H][C@@]12CC[C@]3([C@@](CCC3=O)([C@@]2(CC[C@]4(C=CCC[C@@]41C)[H])[H])[H])C</smiles> is an  androstanoid that is (5alpha)-androst-3-ene substituted by an oxo group at position 5. It has the role of human metabolite . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as androstanoid .


The molecule <smiles>CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A phosphatidylcholine 28:1 in which the acyl groups specified at positions 1 and 2 are decanoyl and (9Z-octadecenoyl respectively. Its functional parent is oleic acid . It is also related to or classified as phosphatidylcholine 28:1  . It is also related to or classified as decanoate ester  .


The molecule <smiles>CCCCCCCCCCCCCCCC\C=C/CC\C=C/CCCC(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCC\C=C/CC\C=C/CCCC(O)=O</smiles> is A polyunsaturated fatty acid that is hexacosanoic acid carrying double bonds at positions 5 and 9 respectively (the 5Z,9Z-isomer).  It is also related to or classified as very long-chain fatty acid  . It is also related to or classified as polyunsaturated fatty acid , olefinic fatty acid , straight-chain fatty acid .


The molecule <smiles>C[C@H](C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>C[C@H](C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxochola-4,22-dien-24-oyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>CCCCCC\C=C/CCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC</smiles> <smiles>CCCCCC\C=C/CCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC</smiles> is A phosphatidylcholine O-30:2 in which the alkyl and acyl group specified at positions 1 and 2 are (9Z)-hexadecenyl and (9Z)-tetradecenoyl respectively. Its functional parent is myristoleic acid . It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine  . It is also related to or classified as phosphatidylcholine O-30:2  .


The molecule <smiles>CCCCCCCCCCCCCCCC\C=C/CC\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C</smiles> <smiles>CCCCCCCCCCCCCCCC\C=C/CC\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A  phosphatidylcholine 42:2 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and (5Z,9Z)-hexacosadienoyl respectively. Its functional parent is hexadecanoic acid . Its functional parent is (5Z,9Z)-5,9-hexacosadienoic acid . It is also related to or classified as phosphatidylcholine 42:2  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A phosphatidylcholine 42:4 in which the acyl groups specified at positions 1 and 2 are (6Z,9Z,12Z)-octadecatrienoyl and (15Z)-tetracosenoyl respectively. Its functional parent is gamma-linolenic acid . Its functional parent is (15Z)-tetracosenoic acid . It is also related to or classified as phosphatidylcholine 42:4  .


The molecule <smiles>C[C@H](CCC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>C[C@H](CCC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxocholesta-4,24-dien-26-oyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>[Na+].[Na+].[O-]P([O-])(F)=O</smiles> <smiles>[Na+].[Na+].[O-]P([O-])(F)=O</smiles> is sodium fluorophosphate, commonly abbreviated MFP, is an inorganic compound with the chemical formula Na2PO3F. Typical for a salt, MFP is odourless, colourless, and water-soluble. This salt is an ingredient in toothpastes. It has the role of antibacterial agent . It is also related to or classified as inorganic phosphate , inorganic sodium salt .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCCCC</smiles> is A phosphatidylcholine O-36:1 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and (9Z)-eicosenoyl respectively. Its functional parent is gadoleic acid . It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine  . It is also related to or classified as phosphatidylcholine O-36:1  .


The molecule <smiles>CCCCCC\C=C/CCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC</smiles> <smiles>CCCCCC\C=C/CCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC</smiles> is A phosphatidylcholine O-32:2 in which the alkyl and acyl groups specified at positions 1 and 2 are (9Z)-hexadecenyl and (9Z)-hexadecenoyl respectively. Its functional parent is palmitoleic acid . It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine  . It is also related to or classified as phosphatidylcholine O-32:2  .


The molecule <smiles>C[C@H](CCC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>C[C@H](CCC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxocholesta-4,24-dien-26-oic acid. It is a conjugate acid of 3-oxocholesta-4,24-dien-26-oyl-CoA(4-) . It is also related to or classified as steroidal acyl-CoA .


The molecule <smiles>CCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A phosphatidylcholine O-32:1 in which the alkyl and acyl groups specified at positions 1 and 2 are tetradecyl and (9Z)-octadecenoyl respectively. Its functional parent is oleic acid . It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine  . It is also related to or classified as phosphatidylcholine O-32:1  .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC</smiles> is A phosphatidylcholine O-34:3 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and (6Z,9Z,12Z)-octadecatrienoyl respectively. Its functional parent is gamma-linolenic acid . It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine  . It is also related to or classified as phosphatidylcholine O-34:3  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCCCC</smiles> is A phosphatidylcholine O-38:1 in which the alkyl and acyl groups at positions 1 and 2 are octadecyl and (9Z)-eicosenoyl respectively. Its functional parent is gadoleic acid . It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine  . It is also related to or classified as phosphatidylcholine O-38:1  .


The molecule <smiles>C[C@H](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)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>C[C@H](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)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxochol-4-en-24-oyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC</smiles> is A phosphatidylcholine O-36:3 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and (8Z,11Z,14Z)-eicosatrienoyl respectively. Its functional parent is all-cis-icosa-8,11,14-trienoic acid . It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine  . It is also related to or classified as phosphatidylcholine O-36:3  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC</smiles> is A phosphatidylcholine 40:3 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (11Z,14Z,17Z)-eicosatrienoyl respectively. Its functional parent is icosanoic acid . Its functional parent is all-cis-icosa-11,14,17-trienoic acid . It is also related to or classified as phosphatidylcholine 40:3  .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OC(=O)c2ccc(O)cc2)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OC(=O)c2ccc(O)cc2)[C@@H](O)[C@H]1O</smiles> is an acyclic mixed acid anhydride that results from the formal condensation of the phosphoryl group of AMP with the carboxyl group of 4-hydroxybenzoic acid. Its functional parent is adenosine 5'-monophosphate . Its functional parent is 4-hydroxybenzoic acid . It is a conjugate acid of 4-hydroxybenzoyl-AMP(1-) . It is also related to or classified as purine ribonucleoside 5'-monophosphate , acyclic mixed acid anhydride .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2ccc(O)cc2)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2ccc(O)cc2)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 4-hydroxybenzoyl-AMP; the major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC</smiles> <smiles>CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC</smiles> is A phosphatidylcholine 30:2 in which the acyl groups specified at positions 1 and 2 are (9Z)-hexadecenoyl and (9Z)-tetradecenoyl respectively. Its functional parent is myristoleic acid . Its functional parent is palmitoleic acid . It is also related to or classified as phosphatidylcholine 30:2  .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A phosphatidylcholine O-36:5 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl respectively. Its functional parent is all-cis-5,8,11,14,17-icosapentaenoic acid . It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine  . It is also related to or classified as phosphatidylcholine O-36:5  .


The molecule <smiles>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>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 pent-2-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E)-pentenoic acid. It is also related to or classified as pent-2-enoyl-CoA  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC</smiles> is A phosphatidylcholine O-38:3 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and (8Z,11Z,14Z)-eicosatrienoyl respectively. Its functional parent is all-cis-icosa-8,11,14-trienoic acid . It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine  . It is also related to or classified as phosphatidylcholine O-38:3  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC</smiles> is A  phosphatidylcholine O-40:3 in which the alkyl and acyl groups specified at positions 1 and 2 are eicosyl and (8Z,11Z,14Z)-eicosatrienoyl respectively. Its functional parent is all-cis-icosa-8,11,14-trienoic acid . It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine  . It is also related to or classified as phosphatidylcholine O-40:3  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC</smiles> is A phosphatidylcholine O-38:2 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and (11Z,14Z)-eicosadienoyl respectively. Its functional parent is (11Z,14Z)-icosadienoic acid . It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine  . It is also related to or classified as phosphatidylcholine O-38:2  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCCCC</smiles> is A phosphatidylcholine O-40:1 in which the alkyl and acyl groups at positions 1 and 2 are octadecyl and (11Z)-docosenoyl respectively. Its functional parent is cetoleic acid . It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine  . It is also related to or classified as phosphatidylcholine O-40:1  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A phosphatidylcholine O-40:5 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl respectively. Its functional parent is (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid . It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine  . It is also related to or classified as phosphatidylcholine O-40:5  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC</smiles> is A phosphatidylcholine O-42:2 in which the alkyl and acyl groups specified at positions 1 and 2 are icosyl and (13Z,16Z)-docosadienoyl respectively. Its functional parent is (13Z,16Z)-docosadienoic acid . It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine  . It is also related to or classified as phosphatidylcholine O-42:2  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A phosphatidylcholine O-42:4 in which the alkyl and acyl group specified at positions 1 and 2 are icosyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. Its functional parent is all-cis-docosa-7,10,13,16-tetraenoic acid . It is also related to or classified as PC(O-20:0/22:4)  . It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine  . It is also related to or classified as phosphatidylcholine O-42:4  .


The molecule <smiles>Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O</smiles> <smiles>Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O</smiles> is A trihydroxyanthraquinone derived from anthracene by substitution with oxo groups at C-9 and C-10 and with hydroxy groups at C-1, C-2 and C-4. It has the role of biological pigment . It has the role of plant metabolite . It has the role of histological dye . It is also related to or classified as trihydroxyanthraquinone .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCCCC</smiles> is A phosphatidylcholine O-42:1 in which the alkyl and acyl groups specified at positions 1 and 2 are icosyl and (11Z)-docosenoyl respectively. Its functional parent is cetoleic acid . It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine  . It is also related to or classified as phosphatidylcholine O-42:1  .


The molecule <smiles>Oc1ccc(Br)cc1-c1cc(-c2ccccc2)c(C#N)c(=O)[nH]1</smiles> <smiles>Oc1ccc(Br)cc1-c1cc(-c2ccccc2)c(C#N)c(=O)[nH]1</smiles> is A member of the class of pyridones that is 2-pyridone carrying cyano, phenyl and 3-bromo-6-hydroxyphenyl substituents at positions 3, 4 and 6 respectively. It is also related to or classified as nitrile  . It is also related to or classified as bromophenol , pyridone .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OC(=O)c2ccccc2O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OC(=O)c2ccccc2O)[C@@H](O)[C@H]1O</smiles> is an acyclic mixed acid anhydride that results from the formal condensation of the phosphoryl group of AMP with the carboxyl group of 2-hydroxybenzoic acid. Its functional parent is adenosine 5'-monophosphate . Its functional parent is salicylic acid . It is a conjugate acid of 2-hydroxybenzoyl-AMP(1-) . It is also related to or classified as purine ribonucleoside 5'-monophosphate , acyclic mixed acid anhydride .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2ccccc2O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2ccccc2O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 2-hydroxybenzoyl-AMP; the major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC</smiles> is A phosphatidylcholine O-42:3 in which teh alkyl and acyl groups specified at positions 1 and 2 are tetracosyl and (6Z,9Z,12Z)-octadecatrienoyl respectively. Its functional parent is gamma-linolenic acid . It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine  . It is also related to or classified as phosphatidylcholine O-42:3  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC</smiles> is A phosphatidylcholine O-44:3 in which the alkyl and acyl groups specified at positions 1 and 2 are docosyl and (10Z,13Z,16Z)-docosatrienoyl respectively. Its functional parent is (10Z,13Z,16Z)-docosatrienoic acid . It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine  . It is also related to or classified as phosphatidylcholine O-44:3  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A phosphatidylcholine O-40:4 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. Its functional parent is all-cis-docosa-7,10,13,16-tetraenoic acid . It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine  . It is also related to or classified as phosphatidylcholine O-40:4  .


The molecule <smiles>[Al+3].[K+].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O</smiles> <smiles>[Al+3].[K+].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O</smiles> is A metal sulfate composed of potassium, aluminium and sulfate ions in the ration 1:1:2. It has the role of mordant . It has the role of astringent . It has the role of flame retardant . It is also related to or classified as potassium salt , aluminium salt , metal sulfate .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A phosphatidylcholine O-44:4 in which the alkyl and acyl groups specified at positions 1 and 2 are tetracosyl and (8Z,11Z,14Z,17Z)-icosatetraenoyl respectively. Its functional parent is all-cis-8,11,14,17-icosatetraenoic acid . It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine  . It is also related to or classified as phosphatidylcholine O-44:4  .


The molecule <smiles>[Fe++].[S-][S-]</smiles> <smiles>[Fe++].[S-][S-]</smiles> is an iron sulfide mineral with formula FeS2. It has the role of catalyst . It has the role of reducing agent . It is also related to or classified as sulfide mineral , iron(2+) sulfides .


The molecule <smiles>O.O.O.O.O.O.O.[Na+].[Na+].[O-][Mo]([O-])(=O)=O</smiles> <smiles>O.O.O.O.O.O.O.[Na+].[Na+].[O-][Mo]([O-])(=O)=O</smiles> is A hydrate that is the heptahydrate form of sodium molybdate. It has the role of poison . It is also related to or classified as hydrate , inorganic sodium salt .


The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC</smiles> is A phosphatidylcholine O-40:2 in which the alkyl and acyl groups at positions 1 and 2 are octadecyl and (13Z,16Z)-docosadienoyl respectively. Its functional parent is (13Z,16Z)-docosadienoic acid . It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine  . It is also related to or classified as phosphatidylcholine O-40:2  .


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OC(=O)CCCC[C@@H]2CCSS2)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OC(=O)CCCC[C@@H]2CCSS2)[C@@H](O)[C@H]1O</smiles> is an acyclic mixed acid anhydride that results from the formal condensation of the phosphoryl group of GMP with the carboxyl group of lipoic acid. It has the role of mammalian metabolite . Its functional parent is guanosine 5'-monophosphate . Its functional parent is (R)-lipoic acid . It is a conjugate acid of (R)-lipoyl-GMP(1-) . It is also related to or classified as purine ribonucleoside 5'-monophosphate , acyclic mixed acid anhydride , dithiolanes .


The molecule <smiles>[Na+].[O-]C(=O)CS</smiles> <smiles>[Na+].[O-]C(=O)CS</smiles> is an organic sodium salt having thioglycolate(1-) as the counterion. It has the role of reducing agent . It is also related to or classified as organic sodium salt .


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCC[C@@H]2CCSS2)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCC[C@@H]2CCSS2)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of (R)-lipoyl-GMP; major species at pH 7.3. It has the role of mammalian metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>Oc1cc2cccc(O)c(=O)c2c(O)c1O</smiles> <smiles>Oc1cc2cccc(O)c(=O)c2c(O)c1O</smiles> is A cyclic ketone that is 5H-benzocycloheptene bearing an oxo group at position 5 and hydroxy groups at positions 2, 3, 4 and 6. It has the role of antioxidant . It has the role of antibacterial agent . It has the role of EC 1.17.3.2 (xanthine oxidase) inhibitor . It has the role of protective agent .  It is also related to or classified as phenols  . It is also related to or classified as tetrol , cyclic ketone .


The molecule <smiles>CCOc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC[N@]3C[C@@H]4CC)c2c1</smiles> <smiles>CCOc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC[N@]3C[C@@H]4CC)c2c1</smiles> is A cinchona alkaloid consisting of 10,11-dihydrocinchonan bearing hydroxy and ethoxy substituents at positions 9 and 6' respectively. It has the role of EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor . Its functional parent is cinchonan . It is also related to or classified as aromatic ether , cinchona alkaloid .


The molecule <smiles>CCC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)C(C)O)C(C)O)C(C)C)C(C)C</smiles> <smiles>CCC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)C(C)O)C(C)O)C(C)C)C(C)C</smiles> is A 17-membered homodetic cyclic peptide comprising the sequence -Arg-Thr-Pro-Glu-Asp-Pro-Val-Val-His-Phe-Phe-Tyr-Asp-Ile-Val-Thr-Pro-.  Cyclic analogue with head-to-tail cyclisation of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the lysyl residue at position 91 replaced by tyrosyl [MBP83-99(Y(91))]. It is also related to or classified as homodetic cyclic peptide .


The molecule <smiles>CCCCCCCCCCCCCC(=O)NCC([O-])=O</smiles> <smiles>CCCCCCCCCCCCCC(=O)NCC([O-])=O</smiles> is an N-acylglycinate that is the conjugate base of N-myristoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is tetradecanoate . It is also related to or classified as N-(fatty acyl)-glycine(1-)  . It is also related to or classified as N-acylglycinate  .


The molecule <smiles>[K+].[K+].[O-]S(=O)(=O)SSS([O-])(=O)=O</smiles> <smiles>[K+].[K+].[O-]S(=O)(=O)SSS([O-])(=O)=O</smiles> is A potassium salt composed of potassium and tetrathionate ions in a 2:1 ratio. It is also related to or classified as potassium salt .


The molecule <smiles>[Na+].[Na+].[O-]S([O-])=O</smiles> <smiles>[Na+].[Na+].[O-]S([O-])=O</smiles> is an inorganic sodium salt having sulfite as the counterion. It has the role of reducing agent . It has the role of food preservative . It is also related to or classified as inorganic sodium salt , sulfite salt .


The molecule <smiles>Cl.N(c1ccccc1)c1ccc(cc1)C(=C1C=CC(C=C1)=Nc1ccccc1)c1ccc(Nc2ccccc2)cc1</smiles> <smiles>Cl.N(c1ccccc1)c1ccc(cc1)C(=C1C=CC(C=C1)=Nc1ccccc1)c1ccc(Nc2ccccc2)cc1</smiles> is A hydrochloride obtained by combining the free base of spirit blue with one equivalent of hydrochloric acid. It has the role of dye . It is also related to or classified as hydrochloride .


The molecule <smiles>CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@H]1c2ccccc2-c2ccccc2NC1=O</smiles> <smiles>CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@H]1c2ccccc2-c2ccccc2NC1=O</smiles> is A member of the class of dibenzoazepines that is the amide formed from formal condensation of the carboxy group of 2,2-dimethyl-3-oxo-3-[(2,2,3,3,3-pentafluoropropyl)amino]propanoic acid with the amino group of (7S)-7-amino-5,7-dihydrodibenzo[b,d]azepin-6-one. It has the role of EC 3.4.23.46 (memapsin 2) inhibitor . It is also related to or classified as lactam  .  It is also related to or classified as organofluorine compound  . It is also related to or classified as dibenzoazepine  . It is also related to or classified as dicarboxylic acid diamide .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC</smiles> is A phosphatidylcholine O-36:2 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and (11Z,14Z)-eicosadienoyl respectively. Its functional parent is (11Z,14Z)-icosadienoic acid . It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine  . It is also related to or classified as phosphatidylcholine O-36:2  .


The molecule <smiles>[H+].N(c1ccccc1)c1ccc(cc1)C(=C1C=CC(C=C1)=Nc1ccccc1)c1ccc(Nc2ccccc2)cc1</smiles> <smiles>[H+].N(c1ccccc1)c1ccc(cc1)C(=C1C=CC(C=C1)=Nc1ccccc1)c1ccc(Nc2ccccc2)cc1</smiles> is an organic cation obtained by protonation of spirit blue base. It is a conjugate acid of spirit blue base . It is also related to or classified as organic cation .


The molecule <smiles>COc1ccc(cc1O)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2c1=O</smiles> <smiles>COc1ccc(cc1O)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2c1=O</smiles> is A glycosyloxyisoflavone that is calycosin substituted by a beta-D-glucopyranosyl residue at position at 7 via a glycosidic linkage. Its functional parent is calycosin . It is also related to or classified as 4'-methoxyisoflavones  . It is also related to or classified as 7-hydroxyisoflavones 7-O-beta-D-glucoside  . It is also related to or classified as hydroxyisoflavone , monosaccharide derivative .


The molecule <smiles>N(c1ccccc1)c1ccc(cc1)C(=C1C=CC(C=C1)=Nc1ccccc1)c1ccc(Nc2ccccc2)cc1</smiles> <smiles>N(c1ccccc1)c1ccc(cc1)C(=C1C=CC(C=C1)=Nc1ccccc1)c1ccc(Nc2ccccc2)cc1</smiles> is an aromatic amime that is the base component of spirit blue dye (the hydrochloride salt). It has the role of dye . It is also related to or classified as imine  . It is also related to or classified as aromatic amine , secondary amino compound , olefinic compound .


The molecule <smiles>Cc1cn([C@H]2C[C@H](OP(O)(O)=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]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)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)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)=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]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)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)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 composed of five deoxythymidylic acid residues connected by 3'->5' phosphodiester linkages and terminated by 3'- and 5'-phosphate groups. It is also related to or classified as single-stranded DNA oligonucleotide .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=S)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=S)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A glycosphingolipid identical with alpha-galactosylceramide (alpha-GalCer) with the exception of the replacement of the C-2 carbonyl oxygen on the acyl chain with a sulfur atom. It has the role of antigen . Its functional parent is 1-O-(alpha-D-galactosyl)-N-hexacosanoylphytosphingosine . It is also related to or classified as glycosphingolipid , thiocarboxamide .


The molecule <smiles>C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCCC(O)=O</smiles> <smiles>C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCCC(O)=O</smiles> is an O-acyl-L-carnitine in which the acyl group specified is adipoyl. It is also related to or classified as O-adipoylcarnitine  . It is also related to or classified as O-acyl-L-carnitine  .


The molecule <smiles>C[C@H](CO)CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>C[C@H](CO)CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A cholestanoid that is cholest-5-ene substituted by hydroxy groups at positions 3 and 26 and oxo groups at positions 16 and 22 respectively. It has the role of plant metabolite . It has the role of food component . It is also related to or classified as 3beta-hydroxy steroid  .  It is also related to or classified as 16-oxo steroid  . It is also related to or classified as 26-hydroxy steroid , cholestanoid .


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]3OP(O)(O)=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)[C@@H](CO)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]3OP(O)(O)=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)[C@@H](CO)O2)c(=O)[nH]c1=O</smiles> is A single-stranded DNA oligonucleotide composed of five deoxythymidylic acid residues connected by 3'->5' phosphodiester linkages and terminated by a 3'-phosphate group. It is also related to or classified as single-stranded DNA oligonucleotide .


The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCc1ccc(F)cc1</smiles> <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCc1ccc(F)cc1</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 11-(4-fluorophenyl)undecanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)OCCN)[C@H](O)\C=C\CCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)OCCN)[C@H](O)\C=C\CCCCCCCCC</smiles> is A N-acyltetradecasphingosine-1-phosphoethanolamine in which the acyl group specified is heneicosanoyl. Its functional parent is henicosanoic acid . It is also related to or classified as N-acyltetradecasphingosine-1-phosphoethanolamine  . It is also related to or classified as ceramide phosphoethanolamine (35:1)  .


The molecule <smiles>CCCCCCCCCCCC[C@@H](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>CCCCCCCCCCCC[C@@H](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 (2R)-2-methylacyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of (2R)-2-methyltetradecanoyl-CoA; major species at pH 7.3. It is also related to or classified as (2R)-2-methylacyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .


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


The molecule <smiles>CCCCCCCCCCCC[C@@H](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>CCCCCCCCCCCC[C@@H](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 (2R)-2-methylacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2R)-2-methyltetradecanoic acid. It is a conjugate acid of (2R)-2-methyltetradecanoyl-CoA(4-) . It is also related to or classified as (2R)-2-methylacyl-CoA  . It is also related to or classified as long-chain fatty acyl-CoA  .


The molecule <smiles>COc1cccc(OC)c1OC</smiles> <smiles>COc1cccc(OC)c1OC</smiles> is A methoxybenzene that is benzene substituted by methoxy groups at positions 1, 2 and 3 respectively. It has the role of plant metabolite . It is also related to or classified as methoxybenzenes .


The molecule <smiles>COc1cc(ccc1O)C(O)C(CO)c1ccc(O)c(OC)c1</smiles> <smiles>COc1cc(ccc1O)C(O)C(CO)c1ccc(O)c(OC)c1</smiles> is A member of the class of  propane-1,3-diols that is propane-1,3-diol substituted by 4-hydroxy-3-methoxyphenyl groups at positions 1 and 2 respectively. It has the role of plant metabolite . It is also related to or classified as guaiacols  . It is also related to or classified as propane-1,3-diols .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)OCCN)[C@H](O)\C=C\CCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)OCCN)[C@H](O)\C=C\CCCCCCCCC</smiles> is A N-acyltetradecasphingosine-1-phosphoethanolamine in which the acyl group specified is icosanoyl. Its functional parent is icosanoic acid . It is also related to or classified as N-acyltetradecasphingosine-1-phosphoethanolamine  . It is also related to or classified as ceramide phosphoethanolamine (34:1)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)OCCN)[C@H](O)\C=C\CCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)OCCN)[C@H](O)\C=C\CCCCCCCCCC</smiles> is A ceramide phosphoethanolamine (33:1) in which the sphingoid and acyl components are pentadecasphing-4-enine and octadecanoyl respectively. Its functional parent is octadecanoic acid . It is also related to or classified as ceramide phosphoethanolamine (33:1)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)OCCN)[C@H](O)\C=C\C=C\CCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)OCCN)[C@H](O)\C=C\C=C\CCCCCCC</smiles> is A ceramide phosphoethanolamine (35:2) in which the specified spingoid base and acyl group specified are (4E,6E)-tetradecasphingadienine and heneicosanoyl respectively. Its functional parent is henicosanoic acid . It is also related to or classified as ceramide phosphoethanolamine (35:2)  .


The molecule <smiles>COc1ccc(cc1OC)C(C)O</smiles> <smiles>COc1ccc(cc1OC)C(C)O</smiles> is A member of the class of  benzyl alcohols that is 1-phenylethan-1-ol substituted by methoxy groups at positions 3 and 4 respectively. It is also related to or classified as benzyl alcohols , dimethoxybenzene .


The molecule <smiles>CCCCCCCCC\C=C\[C@@H](O)[C@H](COP(O)(=O)OCCN)NC(=O)CCCCCCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCC\C=C\[C@@H](O)[C@H](COP(O)(=O)OCCN)NC(=O)CCCCCCCCCCC\C=C/CCCCCCCC</smiles> is A N-acyltetradecasphingosine-1-phosphoethanolamine in which the acyl group specified is (13Z)-docosenoyl. Its functional parent is erucic acid . It is also related to or classified as N-acyltetradecasphingosine-1-phosphoethanolamine  . It is also related to or classified as ceramide phosphoethanolamine (36:2)  .


The molecule <smiles>COc1cc(cc(OC)c1O)C(C)O</smiles> <smiles>COc1cc(cc(OC)c1O)C(C)O</smiles> is A member of the class of  benzyl alcohols that is ethanol substituted by a phenyl group at position 1 which in turn is substituted by methoxy groups at positions 3 and 5 and a hydroxy group at position 4 respectively.  It is also related to or classified as phenols  . It is also related to or classified as benzyl alcohols , dimethoxybenzene .


The molecule <smiles>CCc1nnc(N)s1</smiles> <smiles>CCc1nnc(N)s1</smiles> is A member of the class of  thiadiazoles that is  1,3,4-thiadiazole substituted by an amino group at position 2 and an ethyl group at position 5 respectively. It is also related to or classified as aromatic amine , thiadiazoles .


The molecule <smiles>NC(c1ccccc1)P(O)(O)=O</smiles> <smiles>NC(c1ccccc1)P(O)(O)=O</smiles> is A member of the class of  phosphonic acids that is phosphonic acid having a amino(phenyl)methyl group attached to the phosphorus. Its functional parent is phosphonic acid . It is also related to or classified as benzenes , phosphonic acids , primary amino compound .


The molecule <smiles>NC1(CCCCC1)C(O)=O</smiles> <smiles>NC1(CCCCC1)C(O)=O</smiles> is an alpha-amino acid that is cyclohexanecarboxylic acid substituted by an amino group at position 1. Its functional parent is cyclohexanecarboxylic acid . It is also related to or classified as alpha-amino acid  .


The molecule <smiles>CCC(C(O)=O)c1ccccc1</smiles> <smiles>CCC(C(O)=O)c1ccccc1</smiles> is A monocarboxylic acid that is butyric acid substituted by a phenyl group at position 2. It has the role of human xenobiotic metabolite . Its functional parent is butyric acid . It is also related to or classified as benzenes , monocarboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)OCCN)[C@H](O)\C=C\C=C\CCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)OCCN)[C@H](O)\C=C\C=C\CCCCCCC</smiles> is A ceramide phosphoethanolamine (37:2) in which the acyl and sphingoid base specified is tricosanoyl and (4E,6E)-tetradecasphingadienine respectively. Its functional parent is tricosanoic acid . It is also related to or classified as ceramide phosphoethanolamine (37:2)  .


The molecule <smiles>COc1cc(cc(OC)c1OC)C(C)=O</smiles> <smiles>COc1cc(cc(OC)c1OC)C(C)=O</smiles> is A member of the class of  acetophenones that is acetophenone substituted by methoxy groups at positions 3, 4 and 5 respectively. Its functional parent is acetophenone . It is also related to or classified as acetophenones , methoxybenzenes .


The molecule <smiles>O=C(C)OC1=C(C=CC=C1OC)OC</smiles> <smiles>O=C(C)OC1=C(C=CC=C1OC)OC</smiles> is an acetate ester that is phenyl acetate substituted by methoxy groups at positions 2 and 6 respectively. Its functional parent is phenyl acetate . It is also related to or classified as phenyl acetates  . It is also related to or classified as dimethoxybenzene .


The molecule <smiles>OC(C(O)=O)c1cccc(O)c1</smiles> <smiles>OC(C(O)=O)c1cccc(O)c1</smiles> is A 2-hydroxy monocarboxylic acid that is mandelic acid substituted by a hydroxy group at position 3'. It has the role of human metabolite . Its functional parent is mandelic acid . It is also related to or classified as phenols  . It is also related to or classified as 2-hydroxy monocarboxylic acid .


The molecule <smiles>CN1CCCN=C1\C=C\c1cccs1</smiles> <smiles>CN1CCCN=C1\C=C\c1cccs1</smiles> is A carboxamidine that is 1,4,5,6-tetrahydropyrimidine that is substituted at position 1 by a methyl group and at position 2 by an (E)-2-(2-thienyl)vinyl group. It is used, particularly as the embonate [4,4'-methylenebis(3-hydroxy-2-naphthoate)] salt, as an anthelmintic that is effective against intestinal nematodes including threadworms, roundworms and hookworms, and is included in the WHO 'Model List of Essential Medicines'. It has the role of antinematodal drug .  It is also related to or classified as carboxamidine  . It is also related to or classified as 1,4,5,6-tetrahydropyrimidines  . It is also related to or classified as thiophenes .


The molecule <smiles>COc1ccc(\C=C\C=O)cc1OC</smiles> <smiles>COc1ccc(\C=C\C=O)cc1OC</smiles> is A member of the class of  cinnamaldehydes that is  cinnamaldehyde substituted by methoxy groups at positions 3' and 4' respectively. Its functional parent is (E)-cinnamaldehyde . It is also related to or classified as cinnamaldehydes , dimethoxybenzene .


The molecule <smiles>N=1C=C(C=CC1)C=NO</smiles> <smiles>N=1C=C(C=CC1)C=NO</smiles> is an aldoxime obtained by the formal condensation of the aldehyde group of pyridine-3-carbaldehyde (nicotinaldehyde) with hydroxylamine. Its functional parent is pyridine-3-carbaldehyde . It is also related to or classified as aldoxime  . It is also related to or classified as pyridines .


The molecule <smiles>COc1cc(\C=C\CO)cc(OC)c1OC</smiles> <smiles>COc1cc(\C=C\CO)cc(OC)c1OC</smiles> is A phenylpropanoid that is (E)-cinnamyl alcohol substituted by methoxy groups at positions 3, 4 and 5 respectively. Its functional parent is (E)-cinnamyl alcohol . It is also related to or classified as primary alcohol  . It is also related to or classified as phenylpropanoid , methoxybenzenes .


The molecule <smiles>CC(=O)c1cccc(c1)B(O)O</smiles> <smiles>CC(=O)c1cccc(c1)B(O)O</smiles> is A member of the class of boronic acids that is  phenylboronic acid substituted by an acetyl group at position 3. Its functional parent is phenylboronic acid . It is also related to or classified as boronic acids  . It is also related to or classified as aromatic ketone .


The molecule <smiles>COc1ccc(\C=C\COC(C)=O)cc1OC</smiles> <smiles>COc1ccc(\C=C\COC(C)=O)cc1OC</smiles> is an acetate ester that is cinnamyl acetate substituted by methoxy groups at positions 3' and 4' respectively. It is also related to or classified as acetate ester  . It is also related to or classified as dimethoxybenzene .


The molecule <smiles>N#Cc1cccnc1</smiles> <smiles>N#Cc1cccnc1</smiles> is A nitrile that is  pyridine substituted by a cyano group at position 3. Its functional parent is pyridine . It is also related to or classified as nitrile  . It is also related to or classified as pyridines .


The molecule <smiles>CC(=O)Oc1ccc(cc1)C(O)=O</smiles> <smiles>CC(=O)Oc1ccc(cc1)C(O)=O</smiles> is A member of the class of  benzoic acids that is benzoic acid substituted by an acetoxy group at position 4. It is also related to or classified as phenyl acetates  . It is also related to or classified as benzoic acids .


The molecule <smiles>CC(=O)OC=1C=CC(=CC1OC)C(=O)OC</smiles> <smiles>CC(=O)OC=1C=CC(=CC1OC)C(=O)OC</smiles> is A benzoate ester that is methyl benzoate substituted by an acetoxy group at position 4 and a methoxy group at position 3 respectively. Its functional parent is methyl vanillate . It is also related to or classified as phenyl acetates  . It is also related to or classified as monomethoxybenzene , benzoate ester .


The molecule <smiles>COc1ccc(\C=C\CO)cc1OC</smiles> <smiles>COc1ccc(\C=C\CO)cc1OC</smiles> is A  primary alcohol that is cinnamyl alcohol substituted by methoxy groups at positions 3' and 4' respectively. Its functional parent is (E)-cinnamyl alcohol . It is also related to or classified as primary alcohol  . It is also related to or classified as dimethoxybenzene .


The molecule <smiles>COc1ccc(cc1)C(C)O</smiles> <smiles>COc1ccc(cc1)C(C)O</smiles> is A member of the class of  benzyl alcohols that is alpha-methylbenzyl alcohol substituted by a methoxy group at position 4. It is also related to or classified as benzyl alcohols , monomethoxybenzene .


The molecule <smiles>COc1ccc(cc1)C(C)=O</smiles> <smiles>COc1ccc(cc1)C(C)=O</smiles> is A member of the class of  acetophenones that is acetophenone substituted by a methoxy group at position 4. It is also related to or classified as acetophenones , monomethoxybenzene .


The molecule <smiles>CC(=O)Oc1ccc(C=O)cc1</smiles> <smiles>CC(=O)Oc1ccc(C=O)cc1</smiles> is an acetate ester that is phenyl acetate substituted by a formyl group at position 4. It is also related to or classified as phenyl acetates  . It is also related to or classified as benzaldehydes .


The molecule <smiles>COc1ccc(cc1OC)C(=O)C(COC(C)=O)OC(C)=O</smiles> <smiles>COc1ccc(cc1OC)C(=O)C(COC(C)=O)OC(C)=O</smiles> is an aromatic ketone that is propiophenone substituted by acetoxy groups at positions 1 and 2 and methoxy groups at positions 3' and 4' respectively. Its functional parent is propiophenone . It is also related to or classified as acetate ester  . It is also related to or classified as dimethoxybenzene , aromatic ketone .


The molecule <smiles>CC(=O)Oc1ccc(\C=C\C=O)cc1</smiles> <smiles>CC(=O)Oc1ccc(\C=C\C=O)cc1</smiles> is A member of the class of  cinnamaldehydes that is trans-cinnamaldehyde substituted by an acetoxy group at position 4. It is also related to or classified as phenyl acetates  . It is also related to or classified as cinnamaldehydes .


The molecule <smiles>CC(=O)Nc1ccc(Cl)c(N)c1</smiles> <smiles>CC(=O)Nc1ccc(Cl)c(N)c1</smiles> is an anilide that is N-phenylacetamide substituted by an amino group at position 3 and a chloro group at position 4 respectively. It is also related to or classified as anilide  . It is also related to or classified as acetamides , substituted aniline , monochlorobenzenes .


The molecule <smiles>C1(S(OC=2N(N=C(C2C(C3=CC=C(C=C3Cl)Cl)=O)C)C)(=O)=O)=CC=C(C=C1)C</smiles> <smiles>C1(S(OC=2N(N=C(C2C(C3=CC=C(C=C3Cl)Cl)=O)C)C)(=O)=O)=CC=C(C=C1)C</smiles> is A member of the class of pyrazoles that is 1,3-dimethylpyrazole which is substituted at positions 4 and 5 by 2,4-dichlorobenzoyl and p-tosyloxy groups, respectively. It is an obsolete proherbicide (via hydrolysis of the tosylate group to afford the corresponding 5-hydroxypyrazole), that was used to control weeds in rice paddy fields. It has the role of proherbicide . It has the role of carotenoid biosynthesis inhibitor . It has the role of agrochemical . It has the role of EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor . It is also related to or classified as dichlorobenzene  .   It is also related to or classified as tosylate ester  . It is also related to or classified as pyrazoles , aromatic ketone .


The molecule <smiles>CC(=O)OC\C=C\c1ccc(OC(C)=O)cc1</smiles> <smiles>CC(=O)OC\C=C\c1ccc(OC(C)=O)cc1</smiles> is an acetate ester that is a diester obtained by the formal condensation of the two hydroxy groups of trans-p-coumaryl alcohol with two molecules of acetic acid respectively. Its functional parent is trans-p-coumaryl alcohol . It is also related to or classified as phenyl acetates  .


The molecule <smiles>COc1cc2CCCc2cc1O</smiles> <smiles>COc1cc2CCCc2cc1O</smiles> is A member of the class of indanes that is indan-5-ol substituted by a methoxy group at position 6. Its functional parent is indan-5-ol . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , indanes .


The molecule <smiles>COc1cc(ccc1OC(C)=O)C(C)=O</smiles> <smiles>COc1cc(ccc1OC(C)=O)C(C)=O</smiles> is an acetate ester that is phenylacetate substituted by an acetyl group at position 4 and a methoxy group at position 2 respectively. It is also related to or classified as phenyl acetates  . It is also related to or classified as acetophenones , monomethoxybenzene .


The molecule <smiles>CC(=O)Nc1ccc(c(c1)C(O)=O)[N+]([O-])=O</smiles> <smiles>CC(=O)Nc1ccc(c(c1)C(O)=O)[N+]([O-])=O</smiles> is an  amidobenzoic acid that is benzoic acid substituted by an acetoamido group at position 5 and a nitro group at position 2 respectively. It is also related to or classified as C-nitro compound , amidobenzoic acid .


The molecule <smiles>CC(=O)Oc1ccc(\C=C\C(O)=O)cc1</smiles> <smiles>CC(=O)Oc1ccc(\C=C\C(O)=O)cc1</smiles> is an acetate ester obtained by the formal condensation of the hydroxy group of trans-4-coumaric acid with acetic acid. Its functional parent is trans-4-coumaric acid . It is also related to or classified as phenyl acetates  . It is also related to or classified as cinnamic acids .


The molecule <smiles>COc1cc(cc(OC)c1OC(C)=O)C(C)=O</smiles> <smiles>COc1cc(cc(OC)c1OC(C)=O)C(C)=O</smiles> is A phenyl acetate obtained by the formal condensation of the phenolic group of acetosyringone with acetic acid. Its functional parent is acetosyringone . It is also related to or classified as phenyl acetates  . It is also related to or classified as acetophenones , dimethoxybenzene .


The molecule <smiles>COc1cc(\C=C\C(O)=O)ccc1OC(C)=O</smiles> <smiles>COc1cc(\C=C\C(O)=O)ccc1OC(C)=O</smiles> is A phenyl acetate obtained by the formal condensation of the phenolic group of ferulic acid with acetic acid. Its functional parent is trans-ferulic acid . It is also related to or classified as phenyl acetates  . It is also related to or classified as cinnamic acids , monomethoxybenzene .


The molecule <smiles>COc1cc(\C=C\C=O)ccc1OC(C)=O</smiles> <smiles>COc1cc(\C=C\C=O)ccc1OC(C)=O</smiles> is A member of the class of  cinnamaldehydes that is  cinnamaldehyde substituted by an acetoxy group at position 4 and a methoxy group at position 3 respectively. Its functional parent is (E)-cinnamaldehyde . It is also related to or classified as phenyl acetates  . It is also related to or classified as cinnamaldehydes , monomethoxybenzene .


The molecule <smiles>COc1cc(\C=C\C)ccc1OC(C)=O</smiles> <smiles>COc1cc(\C=C\C)ccc1OC(C)=O</smiles> is A  phenylpropanoid that is  the acetate ester of trans-isoeugenol. Its functional parent is trans-isoeugenol . It is also related to or classified as phenyl acetates  . It is also related to or classified as monomethoxybenzene , phenylpropanoid .


The molecule <smiles>CC(=O)Oc1ccc(cc1)C(C)=O</smiles> <smiles>CC(=O)Oc1ccc(cc1)C(C)=O</smiles> is A methyl ketone that is acetophenone substituted by an acetoxy group at position 4. Its functional parent is acetophenone . It is also related to or classified as phenyl acetates  . It is also related to or classified as acetophenones .


The molecule <smiles>COC(=O)\C=C\c1ccc(OC(C)=O)cc1</smiles> <smiles>COC(=O)\C=C\c1ccc(OC(C)=O)cc1</smiles> is A phenyl acetate obtained by the formal condensation of the hydroxy group of trans-4-coumaric acid with acetic acid. Its functional parent is trans-4-coumaric acid . It is also related to or classified as phenyl acetates  . It is also related to or classified as cinnamate ester .


The molecule <smiles>COc1ccc(cc1OC)C(C)=O</smiles> <smiles>COc1ccc(cc1OC)C(C)=O</smiles> is A member of the class of  acetophenones that is acetophenone substituted by methoxy groups at positions 3' and 4' respectively. It is also related to or classified as acetophenones , dimethoxybenzene .


The molecule <smiles>COc1cc(CC=C)cc(OC)c1O</smiles> <smiles>COc1cc(CC=C)cc(OC)c1O</smiles> is A member of the class of phenols that is phenol substituted by an allyl group at position 4 and methoxy groups at positions 2 and 6 respectively.  It is also related to or classified as phenols  . It is also related to or classified as phenylpropanoid , dimethoxybenzene .


The molecule <smiles>COc1cc(\C=C\C=O)cc(OC)c1OC(C)=O</smiles> <smiles>COc1cc(\C=C\C=O)cc(OC)c1OC(C)=O</smiles> is an acetate ester obtained by the formal condensation of hydroxy group of  sinapoyl aldehyde with acetic acid. Its functional parent is (E)-sinapaldehyde . It is also related to or classified as phenyl acetates  . It is also related to or classified as cinnamaldehydes , dimethoxybenzene .


The molecule <smiles>CC(=O)OC[C@H]1O[C@@H](Oc2ccc(\C=C\C(O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O</smiles> <smiles>CC(=O)OC[C@H]1O[C@@H](Oc2ccc(\C=C\C(O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O</smiles> is an O-acyl carbohydrate that is trans-4-coumaric acid attached to a 2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl residue at position 4 via a glycosidic linkage. Its functional parent is trans-4-coumaric acid . It is also related to or classified as acetate ester  . It is also related to or classified as O-acyl carbohydrate , monosaccharide derivative .


The molecule <smiles>COC(=O)\C=C\c1ccc(OC(C)=O)c(OC)c1</smiles> <smiles>COC(=O)\C=C\c1ccc(OC(C)=O)c(OC)c1</smiles> is A phenyl acetate obtained by the formal condensation of the carboxy group of acetic acid with the hydroxy group of methyl ferulate. Its functional parent is trans-ferulic acid . It is also related to or classified as phenyl acetates  . It is also related to or classified as monomethoxybenzene , cinnamate ester .


The molecule <smiles>CCCCCC\C=C/CCCC(O)=O</smiles> <smiles>CCCCCC\C=C/CCCC(O)=O</smiles> is the cis-stereoisomer of 5-dodecenoic acid. It is also related to or classified as 5-dodecenoic acid  .


The molecule <smiles>CCCc1cc(Cc2cc(CCC)cc(OC)c2O)c(O)c(OC)c1</smiles> <smiles>CCCc1cc(Cc2cc(CCC)cc(OC)c2O)c(O)c(OC)c1</smiles> is A diarylmethane that is diphenylmethane substituted by hydroxy group at positions 2 and 2', methoxy groups st positions 3 and 3', and propyl groups at positions 5 and 5' respectively. It is also related to or classified as guaiacols  . It is also related to or classified as diarylmethane .


The molecule <smiles>COc1cc(\C=C\COC(=O)\C=C\c2ccc(O)cc2)ccc1O</smiles> <smiles>COc1cc(\C=C\COC(=O)\C=C\c2ccc(O)cc2)ccc1O</smiles> is A cinnamate ester obtained by the formal condensation of the hydroxy of coniferol with the carboxy group of trans-4-coumaric acid. Its functional parent is coniferol . Its functional parent is trans-4-coumaric acid . It is also related to or classified as guaiacols  . It is also related to or classified as cinnamate ester .


The molecule <smiles>NCCCN1CCOCC1</smiles> <smiles>NCCCN1CCOCC1</smiles> is A member of the class of  morpholines that is  morpholine substituted by a 3-aminopropyl group a the N atom. Its functional parent is morpholine . It is also related to or classified as morpholines , primary amino compound .


The molecule <smiles>COc1cc(\C=C\COC(=O)c2ccccc2)ccc1O</smiles> <smiles>COc1cc(\C=C\COC(=O)c2ccccc2)ccc1O</smiles> is A benzoate ester obtained by the formal condensation of  coniferol with benzoic acid. It has the role of antifeedant . It has the role of allelochemical . It has the role of plant metabolite . Its functional parent is coniferol . It is also related to or classified as guaiacols  . It is also related to or classified as benzoate ester .


The molecule <smiles>COc1cc(\C=C\COC(C)=O)ccc1OC(C)=O</smiles> <smiles>COc1cc(\C=C\COC(C)=O)ccc1OC(C)=O</smiles> is A phenyl acetate that is the diacetate derivative of coniferol. Its functional parent is coniferol . It is also related to or classified as phenyl acetates  . It is also related to or classified as monomethoxybenzene .


The molecule <smiles>COc1cc(ccc1O)C(O)C(CO)Oc1c(OC)cc(cc1OC)C1OCC2C1COC2c1ccc(O)c(OC)c1</smiles> <smiles>COc1cc(ccc1O)C(O)C(CO)Oc1c(OC)cc(cc1OC)C1OCC2C1COC2c1ccc(O)c(OC)c1</smiles> is A lignan isolated from the seeds of  Euryale ferox. It has the role of antioxidant . It has the role of plant metabolite . It is also related to or classified as guaiacols  . It is also related to or classified as lignan  .


The molecule <smiles>C1(=CC(=C(C(=C1)OC)OC(C(C=2C=CC(=C(C2)OC)O)O)CO)OC)C3C(C4=C(O3)C(=CC(=C4)/C=C/CO)OC)CO</smiles> <smiles>C1(=CC(=C(C(=C1)OC)OC(C(C=2C=CC(=C(C2)OC)O)O)CO)OC)C3C(C4=C(O3)C(=CC(=C4)/C=C/CO)OC)CO</smiles> is A guaiacyl lignin that is found in Arabidopsis thaliana. It has the role of plant metabolite . Its functional parent is coniferol . Its functional parent is guaiacylglycerol . It is also related to or classified as primary alcohol  . It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as 1-benzofurans , dimethoxybenzene , guaiacyl lignin .


The molecule <smiles>CC(=O)Oc1ccc(CCC(O)=O)cc1</smiles> <smiles>CC(=O)Oc1ccc(CCC(O)=O)cc1</smiles> is A monocarboxylic acid that is propionic acid substituted by a 4'-acetoxyphenyl group at position 3.  It is also related to or classified as acetate ester  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>O(C=1C=C(CC(O)=O)C=CC1OC)C</smiles> <smiles>O(C=1C=C(CC(O)=O)C=CC1OC)C</smiles> is A phenylacetic acid substituted at positions 3 and 4 by methoxy groups. It has the role of human xenobiotic metabolite . It has the role of human urinary metabolite . It is also related to or classified as phenylacetic acids , dimethoxybenzene .


The molecule <smiles>CCCc1ccc(Oc2cc(cc(OC)c2O)C(O)CC)c(OC)c1</smiles> <smiles>CCCc1ccc(Oc2cc(cc(OC)c2O)C(O)CC)c(OC)c1</smiles> is A member of the class of phenols that is phenol substitutedpby a methoxy group at position 2, a 1-hydroxypropyl group at position 4 and a 2-methoxy-4-propylphenoxy group at position 6 respectively. It is also related to or classified as guaiacols  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as phenylpropanoid .


The molecule <smiles>COc1ccc(COC(C)=O)cc1OC</smiles> <smiles>COc1ccc(COC(C)=O)cc1OC</smiles> is an acetate ester obtained by the formal condensation of  (3,4-dimethoxyphenyl)methanol (veratryl alcohol) with acetic acid. Its functional parent is (3,4-dimethoxyphenyl)methanol . It is also related to or classified as acetate ester  . It is also related to or classified as dimethoxybenzene .


The molecule <smiles>CCCCCCC(=O)OCC</smiles> <smiles>CCCCCCC(=O)OCC</smiles> is the fatty acid ethyl ester of heptanoic acid. It has the role of metabolite . Its functional parent is heptanoic acid . It is also related to or classified as fatty acid ethyl ester  .


The molecule <smiles>C1=CC2=C(OC=3C(C=CC(C3)=[N+](C)C)=C2)C=C1N(C)C.[Cl-]</smiles> <smiles>C1=CC2=C(OC=3C(C=CC(C3)=[N+](C)C)=C2)C=C1N(C)C.[Cl-]</smiles> is an organic chloride salt having 6-(dimethylamino)-N,N-dimethyl-3H-xanthen-3-iminium as the cation. Used with methyl green to selectively demonstrate RNA (red) in contrast to DNA (green) with the Unna-Pappenheim method. It has the role of histological dye . It is also related to or classified as iminium salt , organic chloride salt .


The molecule <smiles>C1OC(C2COC(C12)C3=CC(=C(C(=C3)OC)O)OC)C4=CC(=C(C(=C4)OC)OC(C(C=5C=C(C(=CC5)O)OC)O)CO)OC</smiles> <smiles>C1OC(C2COC(C12)C3=CC(=C(C(=C3)OC)O)OC)C4=CC(=C(C(=C4)OC)OC(C(C=5C=C(C(=CC5)O)OC)O)CO)OC</smiles> is A guaiacyl lignin that is syringaresinol in which one of the phenolic hydrogens is replaced by a guaiacylglycerol group. It is found in Arabidopsis thaliana. It has the role of plant metabolite . Its functional parent is syringaresinol . Its functional parent is guaiacylglycerol . It is also related to or classified as primary alcohol  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as polyphenol , furofuran , dimethoxybenzene , guaiacyl lignin .


The molecule <smiles>CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1</smiles> <smiles>CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1</smiles> is an aminopyrimidine that is pyrimidine-2,4-diamine which is substituted at position 5 by a p-chlorophenyl group and at position 6 by an ethyl group. It is a folic acid antagonist used as an antimalarial or with a sulfonamide to treat toxoplasmosis. It has the role of antiprotozoal drug . It has the role of antimalarial . It has the role of EC 1.5.1.3 (dihydrofolate reductase) inhibitor . It is also related to or classified as aminopyrimidine , monochlorobenzenes .


The molecule <smiles>COC(=O)\C=C\c1cc(OC)c(OC)c(OC)c1</smiles> <smiles>COC(=O)\C=C\c1cc(OC)c(OC)c(OC)c1</smiles> is an alkyl cinnamate obtained by the formal condensation of the carboxy group of 3,4,5-trimethoxycinnamic acid with methanol. It is also related to or classified as alkyl cinnamate  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>N1(C2=CC=CC=C2)C(=C(/C=C/C3=[N+](C4=C(C=C(N(C)C)C=C4)C=C3)C)C=C1C)C.C1=CC=CC2=C1C=C(C(=C2CC=3C4=C(C=C(C3O)C(=O)[O-])C=CC=C4)O)C(=O)[O-].N1(C2=CC=CC=C2)C(=C(/C=C/C3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C)C=C1C)C</smiles> <smiles>N1(C2=CC=CC=C2)C(=C(/C=C/C3=[N+](C4=C(C=C(N(C)C)C=C4)C=C3)C)C=C1C)C.C1=CC=CC2=C1C=C(C(=C2CC=3C4=C(C=C(C3O)C(=O)[O-])C=CC=C4)O)C(=O)[O-].N1(C2=CC=CC=C2)C(=C(/C=C/C3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C)C=C1C)C</smiles> is Pyrvinium pamoate. It has the role of anticoronaviral agent . It is also related to or classified as naphthoic acid .


The molecule <smiles>C1=CC2=C(OC=3C(C=CC(C3)=[N+](C)C)=C2)C=C1N(C)C</smiles> <smiles>C1=CC2=C(OC=3C(C=CC(C3)=[N+](C)C)=C2)C=C1N(C)C</smiles> is an iminium ion that is the cationic component of pyronin Y. It is also related to or classified as iminium ion .


The molecule <smiles>COc1cc(ccc1O)C(C)O</smiles> <smiles>COc1cc(ccc1O)C(C)O</smiles> is A member of the class of  phenols that is phenol substituted by a methoxy group at position 2 and a 1-hydroxyethyl group at position 4 respectively.  It is also related to or classified as phenols  . It is also related to or classified as benzyl alcohols , methoxybenzenes .


The molecule <smiles>COC(=O)\C=C\c1ccc(OC)cc1</smiles> <smiles>COC(=O)\C=C\c1ccc(OC)cc1</smiles> is an alkyl cinnamate obtained by the formal condensation of carboxy group of 4-methoxycinnamic acid with methanol. It is also related to or classified as alkyl cinnamate  . It is also related to or classified as monomethoxybenzene .


The molecule <smiles>COC(=O)c1ccc(OC)cc1</smiles> <smiles>COC(=O)c1ccc(OC)cc1</smiles> is A benzoate ester obtained by the formal condensation of the carboxy group of 4-methoxybenzoic acid with methanol. Its functional parent is 4-methoxybenzoic acid . It is also related to or classified as monomethoxybenzene , benzoate ester .


The molecule <smiles>C=1C(=C(C=CC1/C=C/CO)OC(CO)C(O)C=2C=C(C(=CC2)O)OC)OC</smiles> <smiles>C=1C(=C(C=CC1/C=C/CO)OC(CO)C(O)C=2C=C(C(=CC2)O)OC)OC</smiles> is A guaiacyl lignin that is guaiacylglycerol in which the hydrogen on the 2-hydroxy function has been replaced by a beta-coniferyl group. It has the role of plant metabolite . It has the role of bacterial metabolite . Its functional parent is coniferol . Its functional parent is guaiacylglycerol . It is also related to or classified as primary alcohol  .  It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as monomethoxybenzene , guaiacyl lignin .


The molecule <smiles>C=12OC(C(C1C=C(C=C2OC)/C=C/CO)CO)C3=CC(=C(C(=C3)OC)O)OC</smiles> <smiles>C=12OC(C(C1C=C(C=C2OC)/C=C/CO)CO)C3=CC(=C(C(=C3)OC)O)OC</smiles> is A guaiacyl lignin that is found in Arabidopsis thaliana. It has the role of plant metabolite . Its functional parent is coniferol . Its functional parent is sinapyl alcohol . It is also related to or classified as primary alcohol  . It is also related to or classified as phenols  . It is also related to or classified as 1-benzofurans , dimethoxybenzene , guaiacyl lignin .


The molecule <smiles>COc1cc(cc(OC)c1OC(C)=O)C(O)=O</smiles> <smiles>COc1cc(cc(OC)c1OC(C)=O)C(O)=O</smiles> is A phenyl acetate obtained by the formal condensation of hydroxy group of syringic acid with acetic acid. Its functional parent is syringic acid . It is also related to or classified as phenyl acetates  . It is also related to or classified as benzoic acids , dimethoxybenzene .


The molecule <smiles>CN(C)c1ccc2[n+](C)c(\C=C\c3cc(C)n(c3C)-c3ccccc3)ccc2c1</smiles> <smiles>CN(C)c1ccc2[n+](C)c(\C=C\c3cc(C)n(c3C)-c3ccccc3)ccc2c1</smiles> is A quinolinium ion that is 1-methylquinolinium substituted by dimethylamino group at position 6 and a (E)-2-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethenyl at position 2. It is a  anthelminthic drug active against pinworms. The salts of pyrvinium can also be used as anticancer agents. It has the role of anthelminthic drug . It has the role of antineoplastic agent . It is also related to or classified as quinolinium ion .


The molecule <smiles>COc1cc(C=O)cc(OC)c1OC(C)=O</smiles> <smiles>COc1cc(C=O)cc(OC)c1OC(C)=O</smiles> is A phenyl acetate obtained by the formal condensation of the hydroxy group of syringaldehyde with acetic acid. Its functional parent is syringaldehyde . It is also related to or classified as phenyl acetates  . It is also related to or classified as benzaldehydes , dimethoxybenzene .


The molecule <smiles>COC(=O)c1ccc(OC(C)=O)cc1</smiles> <smiles>COC(=O)c1ccc(OC(C)=O)cc1</smiles> is A benzoate ester that is methyl benzoate substituted by an acetoxy group at position 4. It is also related to or classified as phenyl acetates  . It is also related to or classified as benzoate ester .


The molecule <smiles>O=C(Oc1ccccc1)c1ccccc1</smiles> <smiles>O=C(Oc1ccccc1)c1ccccc1</smiles> is A benzoate ester obtained by the formal condensation of phenol with benzoic acid. It is also related to or classified as benzoate ester .


The molecule <smiles>OC(=O)CC=CCC(O)=O</smiles> <smiles>OC(=O)CC=CCC(O)=O</smiles> is A hexenedioic acid where the C=C double bond is located at the 3-position. It is also related to or classified as hexenedioic acid .


The molecule <smiles>OC(=O)C\C=C\CC(O)=O</smiles> <smiles>OC(=O)C\C=C\CC(O)=O</smiles> is the trans-stereoisomer of 3-hexenedioic acid. It is also related to or classified as 3-hexenedioic acid  .


The molecule <smiles>COc1cc(C=O)ccc1OC(C)=O</smiles> <smiles>COc1cc(C=O)ccc1OC(C)=O</smiles> is A phenyl acetate obtained by the formal condensation of phenolic group of vanillin with acetic acid. Its functional parent is vanillin . It is also related to or classified as phenyl acetates  . It is also related to or classified as benzaldehydes , monomethoxybenzene .


The molecule <smiles>COc1cc(COC(C)=O)cc(OC)c1OC(C)=O</smiles> <smiles>COc1cc(COC(C)=O)cc(OC)c1OC(C)=O</smiles> is A phenyl acetate that is the diacetate ester derivative of syringyl alcohol. Its functional parent is syringyl alcohol . It is also related to or classified as phenyl acetates  . It is also related to or classified as dimethoxybenzene .


The molecule <smiles>Cc1cc(C)nc(Nc2ccccc2)n1</smiles> <smiles>Cc1cc(C)nc(Nc2ccccc2)n1</smiles> is A member of the class of aminopyrimidines that is N-phenylpyrimidin-2-amine carrying two additional methyl substituents at positions 4 and 6.  A fungicide used to control grey mould on fruit, vegetables and ornamentals as well as leaf scab on pome fruit. Also commonly employed to control Botrytis cinerea throughout the winemaking process in grapes, must, fermenting must and wine. It has the role of xenobiotic . It has the role of aryl hydrocarbon receptor agonist . It has the role of environmental contaminant . It has the role of antifungal agrochemical . It is also related to or classified as aminopyrimidine , secondary amino compound , anilinopyrimidine fungicide .


The molecule <smiles>COC(=O)\C=C\c1ccc(OC)c(OC)c1</smiles> <smiles>COC(=O)\C=C\c1ccc(OC)c(OC)c1</smiles> is an alkyl cinnamate obtained by the formal condensation of carboxy group of 3,4-dimethoxycinnamic acid with methanol. Its functional parent is 3,4-dimethoxycinnamic acid . It is also related to or classified as alkyl cinnamate  . It is also related to or classified as dimethoxybenzene .


The molecule <smiles>COc1cc(CO)cc(OC)c1O</smiles> <smiles>COc1cc(CO)cc(OC)c1O</smiles> is A member of the class of phenols that is phenol substituted by a hydroxymethyl group at position 4 and methoxy groups at positions 2 and 6 respectively.  It is also related to or classified as phenols  . It is also related to or classified as benzyl alcohols , dimethoxybenzene .


The molecule <smiles>COc1cc(COC(C)=O)ccc1OC(C)=O</smiles> <smiles>COc1cc(COC(C)=O)ccc1OC(C)=O</smiles> is A phenyl acetate that is the diacetate obtained from the formal condensation of the two hydroxy groups of vanillyl alcohol with two molecules of acetic acid. Its functional parent is vanillyl alcohol . It is also related to or classified as phenyl acetates  . It is also related to or classified as monomethoxybenzene .


The molecule <smiles>COc1ccccc1OC(CO)C(O)c1ccc(OC)c(OC)c1</smiles> <smiles>COc1ccccc1OC(CO)C(O)c1ccc(OC)c(OC)c1</smiles> is A idol that is propane-1,3-diol substituted by a 3,4-dimethoxyphenyl group at position 1 and a 2-methoxyphenoxy group at position 2 respectively. Its functional parent is veratryl glycerol . It is also related to or classified as diol  . It is also related to or classified as dimethoxybenzene .


The molecule <smiles>COc1cc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O</smiles> <smiles>COc1cc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O</smiles> is A monosaccharide derivative that is vanillyl alcohol attached to a beta-D-glucopyranosyl residue at position 1. Its functional parent is vanillyl alcohol . It is also related to or classified as guaiacols  . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>COc1cc(cc(OC)c1OC(C)=O)C1OCC2C1COC2c1cc(OC)c(OC(C)=O)c(OC)c1</smiles> <smiles>COc1cc(cc(OC)c1OC(C)=O)C1OCC2C1COC2c1cc(OC)c(OC(C)=O)c(OC)c1</smiles> is A lignin that is the diacetate ester of syringylresinol. It is also related to or classified as acetate ester  . It is also related to or classified as syringaresinol  .  It is also related to or classified as lignan  . It is also related to or classified as dimethoxybenzene .


The molecule <smiles>COc1ccc(cc1OC)C(O)C(O)CO</smiles> <smiles>COc1ccc(cc1OC)C(O)C(O)CO</smiles> is A trial that is glycerol substituted by a 3,4-dimethoxyphenyl group at position 1. Its functional parent is glycerol . It is also related to or classified as triol , dimethoxybenzene .


The molecule <smiles>COCc1ccc(OC)c(OC)c1</smiles> <smiles>COCc1ccc(OC)c(OC)c1</smiles> is A dimethoxybenzene that is the methyl ether derivative of veratryl alcohol. Its functional parent is (3,4-dimethoxyphenyl)methanol . It is also related to or classified as dimethoxybenzene .


The molecule <smiles>CCCCCCCCC\C=C\[C@@H](O)[C@H](COP(O)(=O)OCCN)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCC\C=C\[C@@H](O)[C@H](COP(O)(=O)OCCN)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC</smiles> is A ceramide phosphoethanolamine (38:2) in which the acyl and the sphingoid base specified is (15Z)-tetracosenoyl and tetradecasphing-4-enine respectively. Its functional parent is (15Z)-tetracosenoic acid . It is also related to or classified as N-acyltetradecasphingosine-1-phosphoethanolamine  . It is also related to or classified as ceramide phosphoethanolamine (38:2)  .


The molecule <smiles>COc1ccccc1OC(CO)C(=O)c1ccc(OC)c(OC)c1</smiles> <smiles>COc1ccccc1OC(CO)C(=O)c1ccc(OC)c(OC)c1</smiles> is an aromatic ketone that is propanone substituted by a 3,4-dimethoxyphenyl group at position 1, a hydroxy group at position 3 and a 2-methoxyphenoxy group at position 2 respectively. It is also related to or classified as primary alcohol  . It is also related to or classified as dimethoxybenzene , aromatic ketone .


The molecule <smiles>CC(C)CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(C)CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is the 2R stereoisomer of 2,6-dimethylheptanoyl-CoA. It is a conjugate acid of (2R)-2,6-dimethylheptanoyl-CoA(4-) . It is also related to or classified as 2,6-dimethylheptanoyl-CoA  .


The molecule <smiles>O[C@H]1[C@H](Oc2cc(O)cc(\C=C/c3ccc(O)cc3)c2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O</smiles> <smiles>O[C@H]1[C@H](Oc2cc(O)cc(\C=C/c3ccc(O)cc3)c2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O</smiles> is A stilbenol that is cis-resveratrol attached to a beta-D-glucopyranosiduronic acid residue at position 3 via a glycosidic linkage. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is cis-resveratrol .  It is also related to or classified as stilbenol  . It is also related to or classified as beta-D-glucosiduronic acid .