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CHEBI:139372 - 3-methylnonanoyl-CoA

ChEBI IDCHEBI:139372
ChEBI Name3-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 3-methylnonanoic acid.
Last Modified7 June 2024
SubmitterSteve
DownloadsMolfile
FormulaC31H54N7O17P3S
Net Charge0
Average Mass921.794
Monoisotopic Mass921.25097
SMILESCCCCCCC(C)CC(=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/C31H54N7O17P3S/c1-5-6-7-8-9-19(2)14-22(40)59-13-12-33-21(39)10-11-34-29(43)26(42)31(3,4)16-52-58(49,50)55-57(47,48)51-15-20-25(54-56(44,45)46)24(41)30(53-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,41-42H,5-16H2,1-4H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t19?,20-,24-,25-,26+,30-/m1/s1
InChIKeyKWEZYLNBQQYXLW-OUDFDEKCSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
3-methylnonanoyl-CoA (CHEBI:139372) is a medium-chain fatty acyl-CoA (CHEBI:61907)
3-methylnonanoyl-CoA (CHEBI:139372) is a methyl-branched fatty acyl-CoA (CHEBI:25271)
3-methylnonanoyl-CoA (CHEBI:139372) is a saturated fatty acyl-CoA (CHEBI:231546)
3-methylnonanoyl-CoA (CHEBI:139372) is conjugate acid of 3-methylnonanoyl-CoA(4−) (CHEBI:138634)
Incoming Relation(s)
3-methylnonanoyl-CoA(4−) (CHEBI:138634) is conjugate base of 3-methylnonanoyl-CoA (CHEBI:139372)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylnonanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
Synonym  Source
3-methylnonanoyl-coenzyme AChEBI
Citations