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CHEBI:49261 - 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA

ChEBI IDCHEBI:49261
ChEBI Name3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA
Stars
DefinitionAn acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxycyclohexa-1,5-diene-1-carboxylic acid.
Last Modified8 May 2013
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC28H42N7O18P3S
Net Charge0
Average Mass889.664
Monoisotopic Mass889.15199
SMILESCC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC(O)CC=C1
InChIInChI=1S/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-4,10,13-14,16-17,20-22,26,36,38-39H,5-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t16?,17-,20-,21-,22+,26-/m1/s1
InChIKeyQDXKTBIXZUTNGC-CRVKRRNDSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA (CHEBI:49261) has functional parent cyclohexa-1,5-diene-1-carbonyl-CoA (CHEBI:15520)
3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA (CHEBI:49261) is a hydroxyacyl-CoA (CHEBI:62618)
3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA (CHEBI:49261) is conjugate acid of 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA(4−) (CHEBI:58801)
Incoming Relation(s)
3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA(4−) (CHEBI:58801) is conjugate base of 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA (CHEBI:49261)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxycyclohexa-1,5-diene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
3-hydroxycyclohexa-1,5-diene-1-carbonyl-coenzymeAChEBI
3-hydroxycyclohex-1,5-diene-1-carboxy-CoAChEBI
3-hydroxycyclohex-1,5-diene-1-carboxy-coenzyme AChEBI