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CHEBI:63257 - 3,8-dioxooct-5-enoyl-CoA(4−)

ChEBI IDCHEBI:63257
ChEBI Name3,8-dioxooct-5-enoyl-CoA(4−)
Stars
ASCII Name3,8-dioxooct-5-enoyl-CoA(4-)
DefinitionAn acyl-CoA(4−) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3,8-dioxooct-5-enoyl-CoA; major species at pH 7.3.
Last Modified27 February 2012
SubmitterSteve
DownloadsMolfile
FormulaC29H40N7O19P3S
Net Charge-4
Average Mass915.658
Monoisotopic Mass915.13345
SMILES[H]C(=O)CC([H])=C([H])CC(=O)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/C29H44N7O19P3S/c1-29(2,24(42)27(43)32-8-7-19(39)31-9-11-59-20(40)12-17(38)6-4-3-5-10-37)14-52-58(49,50)55-57(47,48)51-13-18-23(54-56(44,45)46)22(41)28(53-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-4,10,15-16,18,22-24,28,41-42H,5-9,11-14H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-4/t18-,22-,23-,24+,28-/m1/s1
InChIKeyXYGQIZWAZKPGNV-CECATXLMSA-J
ChEBI Ontology
Outgoing Relation(s)
3,8-dioxooct-5-enoyl-CoA(4−) (CHEBI:63257) is a acyl-CoA(4−) (CHEBI:58342)
3,8-dioxooct-5-enoyl-CoA(4−) (CHEBI:63257) is conjugate base of 3,8-dioxooct-5-enoyl-CoA (CHEBI:63256)
Incoming Relation(s)
3,8-dioxooct-5-enoyl-CoA (CHEBI:63256) is conjugate acid of 3,8-dioxooct-5-enoyl-CoA(4−) (CHEBI:63257)
Synonyms  Source
3,8-dioxooct-5-enoyl-CoA tetraanionChEBI
3-oxo-5,6-dehydrosuberyl-CoA semialdehyde(4−)ChEBI
3-oxo-5,6-dehydrosuberyl-CoA semialdehyde tetraanionChEBI
UniProt Name  Source
3-oxo-5,6-dehydrosuberyl-CoA semialdehydeUniProt