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CHEBI:37002 - perillyl-coenzyme A

ChEBI IDCHEBI:37002
ChEBI Nameperillyl-coenzyme A
Stars
DefinitionAn acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of perillic acid.
Secondary ChEBI IDsCHEBI:25937, CHEBI:29662
Last Modified27 January 2016
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC31H48N7O17P3S
Net Charge0
Average Mass915.746
Monoisotopic Mass915.20402
SMILESC=C(C)C1CC=C(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)CC1
InChIInChI=1S/C31H48N7O17P3S/c1-17(2)18-5-7-19(8-6-18)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(3,4)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h7,15-16,18,20,23-25,29,40-41H,1,5-6,8-14H2,2-4H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t18?,20-,23-,24-,25+,29-/m1/s1
InChIKeyOXKCUIYSFSJEKA-GIOVMEBGSA-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)
perillyl-coenzyme A (CHEBI:37002) has functional parent perillic acid (CHEBI:36999)
perillyl-coenzyme A (CHEBI:37002) has role mouse metabolite (CHEBI:75771)
perillyl-coenzyme A (CHEBI:37002) is a acyl-CoA (CHEBI:17984)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbonyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}
Synonyms  Source
Perillyl-CoAKEGG COMPOUND
perillyl-coenzyme AChEBI
Manual XrefsDatabases
c0677UM-BBD
C11929KEGG COMPOUND