Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:46:15 UTC
Update Date2022-09-01 02:00:13 UTC
Metabolite IDMMDBc0047857
Metabolite Identification
Common Name(3R)-3-hydroxy-docosanoyl-CoA
Description(3R)-3-hydroxy-docosanoyl-CoA , also known as (R)-3-hydroxybehenoyl-CoA(4-) or (R)-3-OH-C22:0-CoA(4-), belongs to the class of organic compounds known as very-long-chain (3r)-3-hydroxyacyl coas. These are organic compounds containing a (R)-3-hydroxyl acylated coenzyme A derivative, to which the acyl chain carries at least 22 carbon atoms (3R)-3-hydroxy-docosanoyl-CoA is a strong basic compound (based on its pKa).
Structure
Synonyms
ValueSource
(3R)-Hydroxydocosanoyl-CoAChEBI
(R)-3-Hydroxybehenoyl-CoA(4-)ChEBI
(R)-3-Hydroxybehenoyl-coenzyme A(4-)ChEBI
(R)-3-Hydroxydocosanoyl-coenzyme A(4-)ChEBI
(R)-3-OH-C22:0-CoA(4-)ChEBI
(R)-3-Hydroxydocosanoyl-CoA(4-)ChEBI
[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(3R)-3-hydroxydocosanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphoric acidGenerator
[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(3R)-3-hydroxydocosanoyl]sulphanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphateGenerator
[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(3R)-3-hydroxydocosanoyl]sulphanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphoric acidGenerator
Molecular FormulaC43H74N7O18P3S
Average Mass1102.08
Monoisotopic Mass1101.404585058
IUPAC Name(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-{[(3R)-3-hydroxydocosanoyl]sulfanyl}ethyl)carboximidato]ethyl}-3,3-dimethylbutanecarboximidate
Traditional Name(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(2-{[(3R)-3-hydroxydocosanoyl]sulfanyl}ethyl)carboximidato]ethyl}-3,3-dimethylbutanecarboximidate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(CCCCCCCCCCCCCCCCCCC)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/C43H78N7O18P3S/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/h29-32,36-38,42,51,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/t31-,32-,36-,37-,38+,42-/m1/s1
InChI KeyVNJQSRVXTRJVAZ-ZUIQSSPPSA-J