CHEBI:188489 - cyclohex-2,5-dienecarboxyl-CoA(1−)

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name cyclohex-2,5-dienecarboxyl-CoA(1−)
ChEBI ID CHEBI:188489
ChEBI ASCII Name cyclohex-2,5-dienecarboxyl-CoA(1-)
Definition Tetraanion of cyclohex-2,5-dienecarboxyl-CoA arising from deprotonation of phosphate and diphosphate functions; major mirospecies at pH 7.3.
Stars This entity has been manually annotated by a third party.
Submitter Anne Morgat
Supplier Information
Download Molfile XML SDF
Formula C28H38N7O17P3S
Net Charge -4
Average Mass 869.630
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/h4-7,14-17,20-22,26,37-38H,3,8-13H2,1-2H3,(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 GHVYLQATKJQWLV-TYHXJLICSA-J
SMILES [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4C=CCC=C4)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
ChEBI Ontology
Outgoing cyclohex-2,5-dienecarboxyl-CoA(1−) (CHEBI:188489) has functional parent cyclohex-2,5-dienecarboxylate (CHEBI:188487)
cyclohex-2,5-dienecarboxyl-CoA(1−) (CHEBI:188489) is a acyl-CoA(4−) (CHEBI:58342)
Synonym Source
cyclohex-2,5-dienecarboxyl-CoA UniProt