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CHEBI:71242 - malonyl-CoA methyl ester(4−)

ChEBI IDCHEBI:71242
ChEBI Namemalonyl-CoA methyl ester(4−)
Stars
ASCII Namemalonyl-CoA methyl ester(4-)
DefinitionAn acyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of malonyl-CoA methyl ester; major species at pH 7.3.
Last Modified28 November 2012
SubmitterEugeni Belda
DownloadsMolfile
FormulaC25H36N7O19P3S
Net Charge-4
Average Mass863.582
Monoisotopic Mass863.10215
SMILESCOC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(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/C25H40N7O19P3S/c1-25(2,20(37)23(38)28-5-4-14(33)27-6-7-55-16(35)8-15(34)46-3)10-48-54(44,45)51-53(42,43)47-9-13-19(50-52(39,40)41)18(36)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,36-37H,4-10H2,1-3H3,(H,27,33)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,18-,19-,20?,24-/m1/s1
InChIKeyCHQAJZULNPRMEN-FZEDXVDRSA-J
ChEBI Ontology
Outgoing Relation(s)
malonyl-CoA methyl ester(4−) (CHEBI:71242) is a acyl-CoA(4−) (CHEBI:58342)
malonyl-CoA methyl ester(4−) (CHEBI:71242) is conjugate base of malonyl-CoA methyl ester (CHEBI:71244)
Incoming Relation(s)
malonyl-CoA methyl ester (CHEBI:71244) is conjugate acid of malonyl-CoA methyl ester(4−) (CHEBI:71242)
IUPAC Name 
5'-O-[({[(15-hydroxy-16,16-dimethyl-3,5,10,14-tetraoxo-2-oxa-6-thia-9,13-diazaheptadecan-17-yl)oxy]phosphinato}oxy)phosphinato]-3'-O-phosphonatoadenosine
Synonym  Source
malonyl-coenzyme A methyl ester(4−)ChEBI
UniProt Name  Source
malonyl-CoA methyl esterUniProt
Manual XrefsDatabases
CPD-12454MetaCyc