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CHEBI:84996 - 3-oxopropanoyl-CoA(4−)

ChEBI IDCHEBI:84996
ChEBI Name3-oxopropanoyl-CoA(4−)
Stars
ASCII Name3-oxopropanoyl-CoA(4-)
DefinitionAn acyl-CoA(4−) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxopropanoyl-CoA; major species at pH 7.3.
Last Modified22 April 2015
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC24H34N7O18P3S
Net Charge-4
Average Mass833.556
Monoisotopic Mass833.09158
SMILESCC(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-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC=O
InChIInChI=1S/C24H38N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h7,11-13,17-19,23,35-36H,3-6,8-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-4/t13-,17-,18-,19+,23-/m1/s1
InChIKeyNMEYBPUHJHMRHU-IEXPHMLFSA-J
ChEBI Ontology
Outgoing Relation(s)
3-oxopropanoyl-CoA(4−) (CHEBI:84996) is a acyl-CoA(4−) (CHEBI:58342)
3-oxopropanoyl-CoA(4−) (CHEBI:84996) is conjugate base of 3-oxopropanoyl-CoA (CHEBI:28673)
Incoming Relation(s)
3-oxopropanoyl-CoA (CHEBI:28673) is conjugate acid of 3-oxopropanoyl-CoA(4−) (CHEBI:84996)
Synonym  Source
3-oxopropanoyl-coenzyme A(4−)ChEBI
UniProt Name  Source
3-oxopropanoyl-CoAUniProt
Manual XrefsDatabases
CPD-17259MetaCyc
Citations