CHEBI:57374 - cyclohexa-1,5-diene-1-carbonyl-CoA(4−)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name cyclohexa-1,5-diene-1-carbonyl-CoA(4−)
ChEBI ID CHEBI:57374
ChEBI ASCII Name cyclohexa-1,5-diene-1-carbonyl-CoA(4-)
Definition Tetraanion of cyclohexa-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 C28H38N7O17P3S
Net Charge -4
Average Mass 869.62400
Monoisotopic Mass 869.12797
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/h4,6-7,14-15,17,20-22,26,37-38H,3,5,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t17-,20-,21-,22+,26-/m1/s1
InChIKey IHXBZDHPKCDGKN-TYHXJLICSA-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=CCCC=C1
ChEBI Ontology
Outgoing cyclohexa-1,5-diene-1-carbonyl-CoA(4−) (CHEBI:57374) is a acyl-CoA(4−) (CHEBI:58342)
cyclohexa-1,5-diene-1-carbonyl-CoA(4−) (CHEBI:57374) is conjugate base of cyclohexa-1,5-diene-1-carbonyl-CoA (CHEBI:15520)
Incoming cyclohexa-1,5-diene-1-carbonyl-CoA (CHEBI:15520) is conjugate acid of cyclohexa-1,5-diene-1-carbonyl-CoA(4−) (CHEBI:57374)
IUPAC Name
3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexa-1,5-diene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonym Source
cyclohexa-1,5-diene-1-carbonyl-CoA UniProt
Last Modified
14 November 2013