Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-05-16 21:06:32 UTC
Update Date2025-10-07 16:08:17 UTC
Metabolite IDMMDBc0052833
Metabolite Identification
Common Name9,10-Methylenetetradecanoyl-CoA
Description9,10-Methylenetetradecanoyl-CoA is a fatty acyl-CoA derivative. There is limited literature available on this metabolite, indicating that further research may be needed to fully understand its biological significance and potential roles in metabolic pathways.
Structure
Synonyms
ValueSource
(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)-N-(2-{[2-({8-[(1S,2R)-2-butylcyclopropyl]octanoyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidateGenerator
(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)-N-(2-{[2-({8-[(1S,2R)-2-butylcyclopropyl]octanoyl}sulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidateGenerator
(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)-N-(2-{[2-({8-[(1S,2R)-2-butylcyclopropyl]octanoyl}sulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acidGenerator
Molecular FormulaC36H62N7O17P3S
Average Mass989.91
Monoisotopic Mass989.313575732
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-[(2-{[2-({8-[(1S,2R)-2-butylcyclopropyl]octanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
Traditional Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[(3R)-3-[(2-{[2-({8-[(1S,2R)-2-butylcyclopropyl]octanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CCCC[C@@H]1C[C@@H]1CCCCCCCC(=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)N1C=NC2=C1N=CN=C2N
InChI Identifier
InChI=1S/C36H62N7O17P3S/c1-4-5-11-23-18-24(23)12-9-7-6-8-10-13-27(45)64-17-16-38-26(44)14-15-39-34(48)31(47)36(2,3)20-57-63(54,55)60-62(52,53)56-19-25-30(59-61(49,50)51)29(46)35(58-25)43-22-42-28-32(37)40-21-41-33(28)43/h21-25,29-31,35,46-47H,4-20H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t23-,24+,25-,29-,30-,31+,35-/m1/s1
InChI KeyOESFBYDFPLOQJI-QWYBMTEGSA-N