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CHEBI:90224 - 2-methylhexanoyl-CoA

Default Structure
ChEBI IDCHEBI:90224
ChEBI Name2-methylhexanoyl-CoA
Stars
DefinitionA medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methylhexanoic acid.
Last Modified13 November 2015
SubmitterSteve
DownloadsMolfile
FormulaC28H48N7O17P3S
Net Charge0
Average Mass879.713
Monoisotopic Mass879.20402
SMILESCCCCC(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/C28H48N7O17P3S/c1-5-6-7-16(2)27(40)56-11-10-30-18(36)8-9-31-25(39)22(38)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h14-17,20-22,26,37-38H,5-13H2,1-4H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t16?,17-,20-,21-,22+,26-/m1/s1
InChIKeyQZBBWKARTWOCMU-CRVKRRNDSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
2-methylhexanoyl-CoA (CHEBI:90224) is a medium-chain fatty acyl-CoA (CHEBI:61907)
2-methylhexanoyl-CoA (CHEBI:90224) is a methyl-branched fatty acyl-CoA (CHEBI:25271)
2-methylhexanoyl-CoA (CHEBI:90224) is conjugate acid of 2-methylhexanoyl-CoA(4−) (CHEBI:90156)
Incoming Relation(s)
2-methylhexanoyl-CoA(4−) (CHEBI:90156) is conjugate base of 2-methylhexanoyl-CoA (CHEBI:90224)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylhexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
2-Methylcaproyl-CoAHMDB
2-Methylcaproyl-Coenzyme AHMDB
2-methylhexanoyl-coenzyme AChEBI
alpha-Methylcaproyl-CoAHMDB
alpha-Methylcaproyl-Coenzyme AHMDB
Manual XrefsDatabases
HMDB0011660HMDB