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CHEBI:15488 - trans-3-methylglutaconyl-CoA

ChEBI IDCHEBI:15488
ChEBI Nametrans-3-methylglutaconyl-CoA
Stars
ASCII Nametrans-3-methylglutaconyl-CoA
DefinitionThe S-(trans-3-methylglutaconyl) derivative of coenzyme A.
Secondary ChEBI IDsCHEBI:1603, CHEBI:11860, CHEBI:12863, CHEBI:20132
Last Modified13 August 2021
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC27H42N7O19P3S
Net Charge0
Average Mass893.652
Monoisotopic Mass893.14690
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)CC(=O)O
InChIInChI=1S/C27H42N7O19P3S/c1-14(8-17(36)37)9-18(38)57-7-6-29-16(35)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-21(52-54(42,43)44)20(39)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h9,12-13,15,20-22,26,39-40H,4-8,10-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b14-9+/t15-,20-,21-,22+,26-/m1/s1
InChIKeyGXKSHRDAHFLWPN-RKYLSHMCSA-N
Wikipedia
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) - PubMed (19425150) Source: BioModels - MODEL1507180067
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
Biological Role:
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
ChEBI Ontology
Outgoing Relation(s)
trans-3-methylglutaconyl-CoA (CHEBI:15488) has functional parent (E)-3-methylglutaconic acid (CHEBI:37245)
trans-3-methylglutaconyl-CoA (CHEBI:15488) has functional parent coenzyme A (CHEBI:15346)
trans-3-methylglutaconyl-CoA (CHEBI:15488) has role mouse metabolite (CHEBI:75771)
trans-3-methylglutaconyl-CoA (CHEBI:15488) is a glutaconyl-CoA (CHEBI:24311)
trans-3-methylglutaconyl-CoA (CHEBI:15488) is conjugate acid of trans-3-methylglutaconyl-CoA(5−) (CHEBI:57346)
Incoming Relation(s)
trans-3-methylglutaconyl-CoA(5−) (CHEBI:57346) is conjugate base of trans-3-methylglutaconyl-CoA (CHEBI:15488)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-4-carboxy-3-methylbut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
3-methylglutaconyl CoAChEBI
3-Methylglutaconyl-CoAKEGG COMPOUND
S-3-methylglutaconyl-coenzyme AChEBI
(E)-3-methylglutaconyl-1-CoAKEGG COMPOUND
trans-3-Methylglutaconyl-CoAKEGG COMPOUND
trans-3-methylglutaconyl-coenzyme AHMDB
Manual XrefsDatabases
3-Methylglutaconyl-CoAWikipedia
C03231KEGG COMPOUND
FDB022396FooDB
HMDB0001057HMDB
LMFA07050388LIPID MAPS
Registry NumbersSources
CAS:6247-73-0HMDB
Citations