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CHEBI:85073 - 12-methyloctadecanoyl-CoA

ChEBI IDCHEBI:85073
ChEBI Name12-methyloctadecanoyl-CoA
Stars
DefinitionA long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 12-methyloctadecanoic acid.
Last Modified7 June 2024
SubmitterSteve
DownloadsMolfile
FormulaC40H72N7O17P3S
Net Charge0
Average Mass1048.037
Monoisotopic Mass1047.39182
SMILESCCCCCCC(C)CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
InChIInChI=1S/C40H72N7O17P3S/c1-5-6-7-14-17-28(2)18-15-12-10-8-9-11-13-16-19-31(49)68-23-22-42-30(48)20-21-43-38(52)35(51)40(3,4)25-61-67(58,59)64-66(56,57)60-24-29-34(63-65(53,54)55)33(50)39(62-29)47-27-46-32-36(41)44-26-45-37(32)47/h26-29,33-35,39,50-51H,5-25H2,1-4H3,(H,42,48)(H,43,52)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/t28?,29-,33-,34-,35+,39-/m1/s1
InChIKeyRWYZCQJNRLRWIV-FQUAXEBYSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
12-methyloctadecanoyl-CoA (CHEBI:85073) has functional parent 12-methyloctadecanoic acid (CHEBI:85058)
12-methyloctadecanoyl-CoA (CHEBI:85073) is a 11,12-saturated fatty acyl-CoA (CHEBI:85348)
12-methyloctadecanoyl-CoA (CHEBI:85073) is a long-chain fatty acyl-CoA (CHEBI:33184)
12-methyloctadecanoyl-CoA (CHEBI:85073) is a methyl-branched fatty acyl-CoA (CHEBI:25271)
12-methyloctadecanoyl-CoA (CHEBI:85073) is a saturated fatty acyl-CoA (CHEBI:231546)
12-methyloctadecanoyl-CoA (CHEBI:85073) is conjugate acid of 12-methyloctadecanoyl-CoA(4−) (CHEBI:84181)
Incoming Relation(s)
12-methyloctadecanoyl-CoA(4−) (CHEBI:84181) is conjugate base of 12-methyloctadecanoyl-CoA (CHEBI:85073)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(12-methyloctadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
12-methyloctadecanoyl-coenzyme AChEBI
12-methylstearoyl-coenzyme AChEBI
12-methylstearoyl-CoAChEBI