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CHEBI:139363 - 2-hydroxy-3-methylnonanoyl-CoA

ChEBI IDCHEBI:139363
ChEBI Name2-hydroxy-3-methylnonanoyl-CoA
Stars
DefinitionA hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-3-methylnonanoic acid.
Last Modified8 January 2018
SubmitterSteve
DownloadsMolfile
FormulaC31H54N7O18P3S
Net Charge0
Average Mass937.793
Monoisotopic Mass937.24589
SMILESCCCCCCC(C)C(O)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/C31H54N7O18P3S/c1-5-6-7-8-9-18(2)22(40)30(44)60-13-12-33-20(39)10-11-34-28(43)25(42)31(3,4)15-53-59(50,51)56-58(48,49)52-14-19-24(55-57(45,46)47)23(41)29(54-19)38-17-37-21-26(32)35-16-36-27(21)38/h16-19,22-25,29,40-42H,5-15H2,1-4H3,(H,33,39)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t18?,19-,22?,23-,24-,25+,29-/m1/s1
InChIKeyVKJHFPCCYROAEH-KMIJOLQASA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
2-hydroxy-3-methylnonanoyl-CoA (CHEBI:139363) is a hydroxy fatty acyl-CoA (CHEBI:61902)
2-hydroxy-3-methylnonanoyl-CoA (CHEBI:139363) is a medium-chain fatty acyl-CoA (CHEBI:61907)
2-hydroxy-3-methylnonanoyl-CoA (CHEBI:139363) is a methyl-branched fatty acyl-CoA (CHEBI:25271)
2-hydroxy-3-methylnonanoyl-CoA (CHEBI:139363) is conjugate acid of 2-hydroxy-3-methylnonanoyl-CoA(4−) (CHEBI:138633)
Incoming Relation(s)
2-hydroxy-3-methylnonanoyl-CoA(4−) (CHEBI:138633) is conjugate base of 2-hydroxy-3-methylnonanoyl-CoA (CHEBI:139363)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxy-3-methylnonanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonym  Source
2-hydroxy-3-methylnonanoyl-coenzyme AChEBI
Citations