Molecule Identification Common Name 3-hydroxy-docosapentaenoyl-CoA Definition 3-hydroxy-docosapentaenoyl-coa is practically insoluble (in water) and an extremely strong acidic compound (based on its pKa). 3-hydroxy-docosapentaenoyl-coa can be found in a number of food items such as prunus (cherry, plum), beech nut, wasabi, and chinese mustard, which makes 3-hydroxy-docosapentaenoyl-coa a potential biomarker for the consumption of these food products. Structure [H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CC([H])=C([H])CCCC([H])(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O InChI=1S/C43H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,29-32,36-38,42,51,54-55H,4,7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17?/t31?,32-,36-,37-,38+,42-/m1/s1 Synonyms Value Source (2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(10Z,13Z,16Z,19Z)-3-hydroxydocosa-7,10,13,16,19-pentaenoyl]sulfanyl}ethyl)carboximidato]ethyl}-3,3-dimethylbutanecarboximidic acid HMDB (2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(10Z,13Z,16Z,19Z)-3-hydroxydocosa-7,10,13,16,19-pentaenoyl]sulphanyl}ethyl)carboximidato]ethyl}-3,3-dimethylbutanecarboximidate HMDB (2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(10Z,13Z,16Z,19Z)-3-hydroxydocosa-7,10,13,16,19-pentaenoyl]sulphanyl}ethyl)carboximidato]ethyl}-3,3-dimethylbutanecarboximidic acid HMDB
Chemical Formula C43 H64 N7 O18 P3 S Average Molecular Weight 1092.0 Monoisotopic Molecular Weight 1091.326334736 IUPAC Name (2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(10Z,13Z,16Z,19Z)-3-hydroxydocosa-7,10,13,16,19-pentaenoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanecarboximidate Traditional Name (2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(2-{[(10Z,13Z,16Z,19Z)-3-hydroxydocosa-7,10,13,16,19-pentaenoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanecarboximidate CAS Registry Number None SMILES [H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CC([H])=C([H])CCCC([H])(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O
InChI Identifier InChI=1S/C43H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,29-32,36-38,42,51,54-55H,4,7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17?/t31?,32-,36-,37-,38+,42-/m1/s1
InChI Key KIDYDCLNVXONEF-HSFMQAFYSA-J 
