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

ChEBI IDCHEBI:58787
ChEBI Namecis-3,4-didehydroadipoyl-CoA semialdehyde(4−)
Stars
ASCII Namecis-3,4-didehydroadipoyl-CoA semialdehyde(4-)
DefinitionTetraanion of cis-3,4-didehydroadipoyl-CoA semialdehyde arising from deprotonation of the phosphate and diphosphate functions.
Last Modified27 November 2015
DownloadsMolfile
FormulaC27H38N7O18P3S
Net Charge-4
Average Mass873.621
Monoisotopic Mass873.12288
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](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
InChIInChI=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
InChIKeyHTYJHFRYROLBDM-YINSCCIPSA-J
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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}
UniProt Name  Source
(3Z)-6-oxohex-3-enoyl-CoAUniProt