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

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ChEBI Name 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA
ChEBI ID CHEBI:49261
Definition An 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C28H42N7O18P3S
Net Charge 0
Average Mass 889.65674
Monoisotopic Mass 889.15199
InChI InChI=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
InChIKey QDXKTBIXZUTNGC-CRVKRRNDSA-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=CC(O)CC=C1
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 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 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 Sources
3-hydroxycyclohex-1,5-diene-1-carboxy-CoA ChEBI
3-hydroxycyclohex-1,5-diene-1-carboxy-coenzyme A ChEBI
3-hydroxycyclohexa-1,5-diene-1-carbonyl-coenzymeA ChEBI
Last Modified
08 May 2013