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CHEBI:86317 - 2-methyl-3-oxopalmitoyl-CoA

ChEBI IDCHEBI:86317
ChEBI Name2-methyl-3-oxopalmitoyl-CoA
Stars
DefinitionA 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methyl-3-oxopalmitic acid.
Last Modified3 July 2015
SubmitterSteve
DownloadsMolfile
FormulaC38H66N7O18P3S
Net Charge0
Average Mass1033.966
Monoisotopic Mass1033.33979
SMILESCCCCCCCCCCCCCC(=O)C(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/C38H66N7O18P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-26(46)25(2)37(51)67-20-19-40-28(47)17-18-41-35(50)32(49)38(3,4)22-60-66(57,58)63-65(55,56)59-21-27-31(62-64(52,53)54)30(48)36(61-27)45-24-44-29-33(39)42-23-43-34(29)45/h23-25,27,30-32,36,48-49H,5-22H2,1-4H3,(H,40,47)(H,41,50)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/t25?,27-,30-,31-,32+,36-/m1/s1
InChIKeyWUWKXNAGPVGNAF-PDKNGGRYSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
2-methyl-3-oxopalmitoyl-CoA (CHEBI:86317) is a 3-oxo-fatty acyl-CoA (CHEBI:15489)
2-methyl-3-oxopalmitoyl-CoA (CHEBI:86317) is a long-chain fatty acyl-CoA (CHEBI:33184)
2-methyl-3-oxopalmitoyl-CoA (CHEBI:86317) is a methyl-branched fatty acyl-CoA (CHEBI:25271)
2-methyl-3-oxopalmitoyl-CoA (CHEBI:86317) is conjugate acid of 2-methyl-3-oxopalmitoyl-CoA(4−) (CHEBI:86042)
Incoming Relation(s)
2-methyl-3-oxopalmitoyl-CoA(4−) (CHEBI:86042) is conjugate base of 2-methyl-3-oxopalmitoyl-CoA (CHEBI:86317)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methyl-3-oxohexadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
3-keto-2-methylpalmitoyl-CoAChEBI
3-keto-2-methylhexadecanoyl-CoAChEBI
2-methyl-3-oxohexadecanoyl-coenzyme AChEBI
3-keto-2-methylhexadecanoyl-coenzyme AChEBI
2-methyl-3-oxohexadecanoyl-CoAChEBI
3-keto-2-methylpalmitoyl-coenzyme AChEBI