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CHEBI:81672 - (2S)-methylsuccinyl-CoA

ChEBI IDCHEBI:81672
ChEBI Name(2S)-methylsuccinyl-CoA
Stars
ASCII Name(2S)-methylsuccinyl-CoA
DefinitionAn acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (2S)-methylsuccinic acid.
Last Modified13 April 2015
DownloadsMolfile
FormulaC26H42N7O19P3S
Net Charge0
Average Mass881.641
Monoisotopic Mass881.14690
SMILESC[C@@H](CC(=O)O)C(=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/C26H42N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,37-38H,4-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t13-,14+,18+,19+,20-,24+/m0/s1
InChIKeyOUFHQHVVFSERRI-VKBDFPRVSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
(2S)-methylsuccinyl-CoA (CHEBI:81672) is a acyl-CoA (CHEBI:17984)
(2S)-methylsuccinyl-CoA (CHEBI:81672) is conjugate acid of (2S)-methylsuccinyl-CoA(5−) (CHEBI:84866)
Incoming Relation(s)
(2S)-methylsuccinyl-CoA(5−) (CHEBI:84866) is conjugate base of (2S)-methylsuccinyl-CoA (CHEBI:81672)
Synonyms  Source
Methylsuccinyl-coenzyme AKEGG COMPOUND
(2S)-methylsuccinyl-coenzyme AChEBI
Methylsuccinyl-CoAKEGG COMPOUND
Manual XrefsDatabases
C18324KEGG COMPOUND
Registry NumbersSources
Reaxys:22539665Reaxys