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CHEBI:75856 - 3-methylfumaryl-CoA

Default Structure
ChEBI IDCHEBI:75856
ChEBI Name3-methylfumaryl-CoA
Stars
DefinitionAn ω-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the least hindered carboxy group of mesaconic acid.
Last Modified3 August 2014
SubmitterSteve
DownloadsMolfile
FormulaC26H40N7O19P3S
Net Charge0
Average Mass879.625
Monoisotopic Mass879.13125
SMILESC/C(=C\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)C(=O)O
InChIInChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,36-37H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b13-8+/t14-,18-,19-,20+,24-/m1/s1
InChIKeyUQKJYLOHHMRSFE-CBBDEUQJSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
3-methylfumaryl-CoA (CHEBI:75856) has functional parent mesaconic acid (CHEBI:16600)
3-methylfumaryl-CoA (CHEBI:75856) is a ω-carboxyacyl-CoA (CHEBI:37555)
3-methylfumaryl-CoA (CHEBI:75856) is conjugate acid of 3-methylfumaryl-CoA(5−) (CHEBI:75636)
Incoming Relation(s)
3-methylfumaryl-CoA(5−) (CHEBI:75636) is conjugate base of 3-methylfumaryl-CoA (CHEBI:75856)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-3-carboxy-3-methylprop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
3-methylfumaryl-coenzyme AChEBI
Mesaconyl-C4-CoAKEGG COMPOUND
Manual XrefsDatabases
C18323KEGG COMPOUND
CPD-14205MetaCyc
Citations