EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:29004 - (3R)-3-isopropenyl-6-oxoheptanoyl-CoA

ChEBI IDCHEBI:29004
ChEBI Name(3R)-3-isopropenyl-6-oxoheptanoyl-CoA
Stars
ASCII Name(3R)-3-isopropenyl-6-oxoheptanoyl-CoA
DefinitionAn unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-isopropenyl-6-oxoheptanoic acid.
Secondary ChEBI IDsCHEBI:203, CHEBI:18561
Last Modified5 February 2018
DownloadsMolfile
FormulaC31H50N7O18P3S
Net Charge0
Average Mass933.761
Monoisotopic Mass933.21459
SMILESC=C(C)[C@H](CCC(C)=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/C31H50N7O18P3S/c1-17(2)19(7-6-18(3)39)12-22(41)60-11-10-33-21(40)8-9-34-29(44)26(43)31(4,5)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,19-20,24-26,30,42-43H,1,6-14H2,2-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20-,24-,25-,26+,30-/m1/s1
InChIKeyVMTHAXKUEKKCEY-PDQACDDGSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) - PubMed (19425150) Source: BioModels - MODEL1507180067
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
Biological Role:
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
ChEBI Ontology
Outgoing Relation(s)
(3R)-3-isopropenyl-6-oxoheptanoyl-CoA (CHEBI:29004) has functional parent (3R)-3-isopropenyl-6-oxoheptanoic acid (CHEBI:37287)
(3R)-3-isopropenyl-6-oxoheptanoyl-CoA (CHEBI:29004) has functional parent heptanoyl-CoA (CHEBI:37283)
(3R)-3-isopropenyl-6-oxoheptanoyl-CoA (CHEBI:29004) has role mouse metabolite (CHEBI:75771)
(3R)-3-isopropenyl-6-oxoheptanoyl-CoA (CHEBI:29004) is a branched-chain fatty acyl-CoA (CHEBI:61912)
(3R)-3-isopropenyl-6-oxoheptanoyl-CoA (CHEBI:29004) is a monounsaturated fatty acyl-CoA (CHEBI:139575)
(3R)-3-isopropenyl-6-oxoheptanoyl-CoA (CHEBI:29004) is a oxo-fatty acyl-CoA (CHEBI:61903)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(3R)-6-oxo-3-(prop-1-en-2-yl)heptanoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}
Synonyms  Source
(3R)-3-Isopropenyl-6-oxoheptanoyl-CoAKEGG COMPOUND
(3R)-3-isopropenyl-6-oxoheptanoyl-coenzyme AChEBI
(3R)-3-isopropenyl-6-oxoenanthoyl-CoAChEBI
(3R)-3-isopropenyl-6-oxoenanthoyl-coenzyme AChEBI
Manual XrefsDatabases
C11407KEGG COMPOUND
c0678UM-BBD