CHEBI:27866 - (2,3,3-trimethyl-5-oxocyclopent-3-enyl)acetyl-CoA

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name (2,3,3-trimethyl-5-oxocyclopent-3-enyl)acetyl-CoA
ChEBI ID CHEBI:27866
Definition An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2,3,3-trimethyl-5-oxocyclopent-3-enyl)acetic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:1245, CHEBI:19734
Supplier Information
Download Molfile XML SDF
Formula C31H48N7O18P3S
Net Charge 0
Average Mass 931.73648
Monoisotopic Mass 931.19894
InChI InChI=1S/C31H48N7O18P3S/c1-16-10-18(39)17(31(16,4)5)11-21(41)60-9-8-33-20(40)6-7-34-28(44)25(43)30(2,3)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17,19,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17?,19-,23-,24-,25+,29-/m1/s1
InChIKey QRPFCCJPSQOMPY-YBHYYHSUSA-N
SMILES CC1=CC(=O)C(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)C1(C)C
Roles Classification
Chemical Role(s): acyl donor
Any donor that can transfer acyl groups between molecular entities.
(via acyl-CoA )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing (2,3,3-trimethyl-5-oxocyclopent-3-enyl)acetyl-CoA (CHEBI:27866) has functional parent (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid (CHEBI:28045)
(2,3,3-trimethyl-5-oxocyclopent-3-enyl)acetyl-CoA (CHEBI:27866) has functional parent coenzyme A (CHEBI:15346)
(2,3,3-trimethyl-5-oxocyclopent-3-enyl)acetyl-CoA (CHEBI:27866) is a acyl-CoA (CHEBI:17984)
IUPAC Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}
Synonyms Sources
(2,3,3-trimethyl-5-oxocyclopent-3-enyl)acetyl-coenzyme A ChEBI
2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetyl coenzyme A KEGG COMPOUND
2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetyl-CoA KEGG COMPOUND
Manual Xrefs Databases
c0411 UM-BBD
C07160 KEGG COMPOUND
View more database links
Last Modified
04 August 2014