CHEBI:58787 - cis-3,4-didehydroadipoyl-CoA semialdehyde(4−)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name cis-3,4-didehydroadipoyl-CoA semialdehyde(4−)
ChEBI ID CHEBI:58787
ChEBI ASCII Name cis-3,4-didehydroadipoyl-CoA semialdehyde(4-)
Definition Tetraanion of cis-3,4-didehydroadipoyl-CoA semialdehyde arising from deprotonation of the phosphate and diphosphate functions.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C27H38N7O18P3S
Net Charge -4
Average Mass 873.61300
Monoisotopic Mass 873.12288
InChI InChI=1S/C27H42N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,10,14-16,20-22,26,38-39H,5-9,11-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/b4-3-/t16-,20-,21-,22+,26-/m1/s1
InChIKey HTYJHFRYROLBDM-YINSCCIPSA-J
SMILES [H]C(=O)C\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
ChEBI Ontology
Outgoing cis-3,4-didehydroadipoyl-CoA semialdehyde(4−) (CHEBI:58787) is a acyl-CoA(4−) (CHEBI:58342)
cis-3,4-didehydroadipoyl-CoA semialdehyde(4−) (CHEBI:58787) is conjugate base of cis-3,4-didehydroadipoyl-CoA semialdehyde (CHEBI:49180)
Incoming cis-3,4-didehydroadipoyl-CoA semialdehyde (CHEBI:49180) is conjugate acid of cis-3,4-didehydroadipoyl-CoA semialdehyde(4−) (CHEBI:58787)
IUPAC Name
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(3Z)-6-oxohex-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] diphosphate}
Synonym Source
(3Z)-6-oxohex-3-enoyl-CoA UniProt
Last Modified
27 November 2015