CHEBI:63252 - 2-oxepin-2(3H)-ylideneacetyl-CoA(4−)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 2-oxepin-2(3H)-ylideneacetyl-CoA(4−)
ChEBI ID CHEBI:63252
ChEBI ASCII Name 2-oxepin-2(3H)-ylideneacetyl-CoA(4-)
Definition An acyl-CoA(4−) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-oxepin-2(3H)-ylideneacetyl-CoA; major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information ZINC000001529966
Download Molfile XML SDF
Formula C29H38N7O18P3S
Net Charge -4
Average Mass 897.63400
Monoisotopic Mass 897.12288
InChI InChI=1S/C29H42N7O18P3S/c1-29(2,24(40)27(41)32-8-7-19(37)31-9-11-58-20(38)12-17-6-4-3-5-10-49-17)14-51-57(47,48)54-56(45,46)50-13-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-5,10,12,15-16,18,22-24,28,39-40H,6-9,11,13-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/b17-12-/t18-,22-,23-,24+,28-/m1/s1
InChIKey ZQZCWPBSHHYCMM-BETJHJQZSA-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)\C=C1\CC=CC=CO1
ChEBI Ontology
Outgoing 2-oxepin-2(3H)-ylideneacetyl-CoA(4−) (CHEBI:63252) is a acyl-CoA(4−) (CHEBI:58342)
2-oxepin-2(3H)-ylideneacetyl-CoA(4−) (CHEBI:63252) is conjugate base of 2-oxepin-2(3H)-ylideneacetyl-CoA (CHEBI:63251)
Incoming 2-oxepin-2(3H)-ylideneacetyl-CoA (CHEBI:63251) is conjugate acid of 2-oxepin-2(3H)-ylideneacetyl-CoA(4−) (CHEBI:63252)
Synonyms Sources
2-oxepin-2(3H)-ylideneacetyl-CoA UniProt
2-oxepin-2(3H)-ylideneacetyl-CoA tetraanion ChEBI
oxepin-CoA tetraanion ChEBI
oxepin-CoA(4−) ChEBI
Last Modified
31 May 2013