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CHEBI:15506 - 7-methyl-3-oxooctanoyl-CoA

Default Structure
ChEBI IDCHEBI:15506
ChEBI Name7-methyl-3-oxooctanoyl-CoA
Stars
DefinitionAn oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 7-methyl-3-oxooctanoic acid.
Secondary ChEBI IDsCHEBI:2272, CHEBI:12258, CHEBI:20792
Last Modified10 January 2019
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC30H50N7O18P3S
Net Charge0
Average Mass921.750
Monoisotopic Mass921.21459
SMILESCC(C)CCCC(=O)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/C30H50N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h15-17,19,23-25,29,41-42H,5-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1
InChIKeyVAMSVBPIVXQTFY-FUEUKBNZSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
7-methyl-3-oxooctanoyl-CoA (CHEBI:15506) has functional parent 7-methyl-3-oxooctanoic acid (CHEBI:37107)
7-methyl-3-oxooctanoyl-CoA (CHEBI:15506) has functional parent octanoyl-CoA (CHEBI:15533)
7-methyl-3-oxooctanoyl-CoA (CHEBI:15506) is a 3-oxo-fatty acyl-CoA (CHEBI:15489)
7-methyl-3-oxooctanoyl-CoA (CHEBI:15506) is a methyl-branched fatty acyl-CoA (CHEBI:25271)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(7-methyl-3-oxooctanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
3-keto-7-methyloctanoyl-CoAChEBI
3-keto-7-methyloctanoyl-coenzyme AChEBI
7-Methyl-3-oxooctanoyl-CoAKEGG COMPOUND
7-methyl-3-oxooctanoyl-coenzyme AChEBI
S-(7-methyl-3-oxooctanoyl)-coenzyme AChEBI
Manual XrefsDatabases
C03685KEGG COMPOUND
C03685KEGG COMPOUND