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CHEBI:85074 - 2-methylhexadecanoyl-CoA

ChEBI IDCHEBI:85074
ChEBI Name2-methylhexadecanoyl-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 2-methylhexadecanoic acid.
Last Modified7 June 2024
SubmitterSteve
DownloadsMolfile
FormulaC38H68N7O17P3S
Net Charge0
Average Mass1019.983
Monoisotopic Mass1019.36052
SMILESCCCCCCCCCCCCCCC(C)C(=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/C38H68N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-26(2)37(50)66-21-20-40-28(46)18-19-41-35(49)32(48)38(3,4)23-59-65(56,57)62-64(54,55)58-22-27-31(61-63(51,52)53)30(47)36(60-27)45-25-44-29-33(39)42-24-43-34(29)45/h24-27,30-32,36,47-48H,5-23H2,1-4H3,(H,40,46)(H,41,49)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/t26?,27-,30-,31-,32+,36-/m1/s1
InChIKeyQZFDHHYXOIZHRU-FWWYCUMBSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
2-methylhexadecanoyl-CoA (CHEBI:85074) has functional parent 2-methylhexadecanoic acid (CHEBI:85057)
2-methylhexadecanoyl-CoA (CHEBI:85074) is a 11,12-saturated fatty acyl-CoA (CHEBI:85348)
2-methylhexadecanoyl-CoA (CHEBI:85074) is a long-chain fatty acyl-CoA (CHEBI:33184)
2-methylhexadecanoyl-CoA (CHEBI:85074) is a methyl-branched fatty acyl-CoA (CHEBI:25271)
2-methylhexadecanoyl-CoA (CHEBI:85074) is a saturated fatty acyl-CoA (CHEBI:231546)
2-methylhexadecanoyl-CoA (CHEBI:85074) is conjugate acid of 2-methylhexadecanoyl-CoA(4−) (CHEBI:84182)
Incoming Relation(s)
2-methylhexadecanoyl-CoA(4−) (CHEBI:84182) is conjugate base of 2-methylhexadecanoyl-CoA (CHEBI:85074)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylhexadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
2-methylhexadecanoyl-coenzyme AChEBI
2-methylpalmitoyl-coenzyme AChEBI
2-methylpalmitoyl-CoAChEBI