CHEBI:58410 - 2-amino-5-oxocyclohex-1-enecarbonyl-CoA(4−)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 2-amino-5-oxocyclohex-1-enecarbonyl-CoA(4−)
ChEBI ID CHEBI:58410
ChEBI ASCII Name 2-amino-5-oxocyclohex-1-enecarbonyl-CoA(4-)
Definition An acyl-CoA(4−) species arising from deprotonation of the phosphate and diphosphate OH groups of 2-amino-5-oxocyclohex-1-enecarbonyl-CoA; major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C28H39N8O18P3S
Net Charge -4
Average Mass 900.63800
Monoisotopic Mass 900.13378
InChI InChI=1S/C28H43N8O18P3S/c1-28(2,22(40)25(41)32-6-5-18(38)31-7-8-58-27(42)15-9-14(37)3-4-16(15)29)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)36-13-35-19-23(30)33-12-34-24(19)36/h12-13,17,20-22,26,39-40H,3-11,29H2,1-2H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17-,20-,21-,22+,26-/m1/s1
InChIKey CNGNJOBQFRZLRY-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=C(N)CCC(=O)C1
ChEBI Ontology
Outgoing 2-amino-5-oxocyclohex-1-enecarbonyl-CoA(4−) (CHEBI:58410) is a acyl-CoA(4−) (CHEBI:58342)
2-amino-5-oxocyclohex-1-enecarbonyl-CoA(4−) (CHEBI:58410) is conjugate base of 2-amino-5-oxocyclohex-1-enecarbonyl-CoA (CHEBI:18206)
Incoming 2-amino-5-oxocyclohex-1-enecarbonyl-CoA (CHEBI:18206) is conjugate acid of 2-amino-5-oxocyclohex-1-enecarbonyl-CoA(4−) (CHEBI:58410)
Synonym Source
2-amino-5-oxocyclohex-1-enecarbonyl-CoA UniProt
Last Modified
13 November 2017