CHEBI:58801 - 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA(4−)

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ChEBI Name 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA(4−)
ChEBI ID CHEBI:58801
ChEBI ASCII Name 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA(4-)
Definition An acyl-CoA(4−) that is the tetraanion of 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C28H38N7O18P3S
Net Charge -4
Average Mass 885.62400
Monoisotopic Mass 885.12288
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)/p-4/t16?,17-,20-,21-,22+,26-/m1/s1
InChIKey QDXKTBIXZUTNGC-CRVKRRNDSA-J
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
ChEBI Ontology
Outgoing 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA(4−) (CHEBI:58801) is a acyl-CoA(4−) (CHEBI:58342)
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)
Incoming 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)
IUPAC Name
3'-phosphonatoadenosine 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] diphosphate}
Synonyms Sources
3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA UniProt
3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA tetraanion ChEBI
3-hydroxycyclohexa-1,5-diene-1-carbonyl-coenzyme A(4−) ChEBI
Last Modified
01 April 2015