EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:140734 - 7-methyloctanoyl-CoA

ChEBI IDCHEBI:140734
ChEBI Name7-methyloctanoyl-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 7-methyloctanoic acid.
Last Modified5 September 2019
SubmitterMichael Witting
DownloadsMolfile
FormulaC30H52N7O17P3S
Net Charge0
Average Mass907.767
Monoisotopic Mass907.23532
SMILESCC(C)CCCCCC(=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/C30H52N7O17P3S/c1-18(2)8-6-5-7-9-21(39)58-13-12-32-20(38)10-11-33-28(42)25(41)30(3,4)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h16-19,23-25,29,40-41H,5-15H2,1-4H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t19-,23-,24-,25+,29-/m1/s1
InChIKeyVLQMJDKLPNKZNA-FUEUKBNZSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
7-methyloctanoyl-CoA (CHEBI:140734) has functional parent 7-methyloctanoic acid (CHEBI:37108)
7-methyloctanoyl-CoA (CHEBI:140734) is a medium-chain fatty acyl-CoA (CHEBI:61907)
7-methyloctanoyl-CoA (CHEBI:140734) is conjugate acid of 7-methyloctanoyl-CoA(4−) (CHEBI:140735)
Incoming Relation(s)
7-methyloctanoyl-CoA(4−) (CHEBI:140735) is conjugate base of 7-methyloctanoyl-CoA (CHEBI:140734)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(7-methyloctanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
7-methylcapryloyl-coenzyme AChEBI
7-methylcapryloyl-CoAChEBI
S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-diphosphaheptadecan-17-yl} 7-methyloctanethioateIUPAC
Citations