Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-05-16 20:13:59 UTC
Update Date2025-10-07 16:08:16 UTC
Metabolite IDMMDBc0051050
Metabolite Identification
Common Name11,12-Methyleneoctadecanoyl-CoA
Description11,12-Methyleneoctadecanoyl-CoA is a fatty acyl-CoA derivative. There is limited literature available on this metabolite, indicating that further research may be necessary 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-({10-[(1S,2R)-2-hexylcyclopropyl]decanoyl}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-({10-[(1S,2R)-2-hexylcyclopropyl]decanoyl}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-({10-[(1S,2R)-2-hexylcyclopropyl]decanoyl}sulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acidGenerator
Molecular FormulaC40H70N7O17P3S
Average Mass1046.01
Monoisotopic Mass1045.37617599
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-[(2-{[2-({10-[(1S,2R)-2-hexylcyclopropyl]decanoyl}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-({10-[(1S,2R)-2-hexylcyclopropyl]decanoyl}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
CCCCCC[C@@H]1C[C@@H]1CCCCCCCCCC(=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/C40H70N7O17P3S/c1-4-5-6-12-15-27-22-28(27)16-13-10-8-7-9-11-14-17-31(49)68-21-20-42-30(48)18-19-43-38(52)35(51)40(2,3)24-61-67(58,59)64-66(56,57)60-23-29-34(63-65(53,54)55)33(50)39(62-29)47-26-46-32-36(41)44-25-45-37(32)47/h25-29,33-35,39,50-51H,4-24H2,1-3H3,(H,42,48)(H,43,52)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/t27-,28+,29-,33-,34-,35+,39-/m1/s1
InChI KeyVDYGDLAYZYHVKO-DSFVHUGQSA-N