CHEBI:28443 - cyclohexa-1,4-diene-1-carbonyl-CoA

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ChEBI Name cyclohexa-1,4-diene-1-carbonyl-CoA
ChEBI ID CHEBI:28443
Definition An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cyclohexa-1,4-diene-1-carboxylic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:4004, CHEBI:23459
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C28H42N7O17P3S
Net Charge 0
Average Mass 873.65734
Monoisotopic Mass 873.15708
InChI InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-4,7,14-15,17,20-22,26,37-38H,5-6,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1
InChIKey WBFPJXYSCWCOLU-TYHXJLICSA-N
SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCC=CC1
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 cyclohexa-1,4-diene-1-carbonyl-CoA (CHEBI:28443) has functional parent coenzyme A (CHEBI:15346)
cyclohexa-1,4-diene-1-carbonyl-CoA (CHEBI:28443) is a acyl-CoA (CHEBI:17984)
IUPAC Name
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexa-1,4-diene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms Sources
Cyclohex-1,4-diene-1-carbonyl-CoA UM-BBD
Cyclohex-1,4-diene-1-carboxyl-CoA KEGG COMPOUND
cyclohex-1,4-diene-1-carboxyl-coenzyme A ChEBI
Cyclohex-1,4-dienecarbonyl-CoA UM-BBD
cyclohexa-1,4-diene-1-carbonyl-coenzyme A ChEBI
Manual Xrefs Databases
c0214 UM-BBD
C09810 KEGG COMPOUND
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Last Modified
04 August 2014