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CHEBI:71244 - malonyl-CoA methyl ester

ChEBI IDCHEBI:71244
ChEBI Namemalonyl-CoA methyl ester
Stars
DefinitionAn acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of malonic acid monomethyl ester.
Last Modified13 April 2015
SubmitterSteve
DownloadsMolfile
FormulaC25H40N7O19P3S
Net Charge0
Average Mass867.614
Monoisotopic Mass867.13125
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)/t13-,18-,19-,20?,24-/m1/s1
InChIKeyCHQAJZULNPRMEN-FZEDXVDRSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
malonyl-CoA methyl ester (CHEBI:71244) has functional parent malonic acid (CHEBI:30794)
malonyl-CoA methyl ester (CHEBI:71244) is a acyl-CoA (CHEBI:17984)
malonyl-CoA methyl ester (CHEBI:71244) is a methyl ester (CHEBI:25248)
malonyl-CoA methyl ester (CHEBI:71244) is conjugate acid of malonyl-CoA methyl ester(4−) (CHEBI:71242)
Incoming Relation(s)
malonyl-CoA methyl ester(4−) (CHEBI:71242) is conjugate base of malonyl-CoA methyl ester (CHEBI:71244)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methoxy-3-oxopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
malonyl-coenzyme A methyl esterChEBI
5'-O-[hydroxy({hydroxy[(15-hydroxy-16,16-dimethyl-3,5,10,14-tetraoxo-2-oxa-6-thia-9,13-diazaheptadecan-17-yl)oxy]phosphoryl}oxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)IUPAC
Manual XrefsDatabases
CPD-12454MetaCyc