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CHEBI:57346 - trans-3-methylglutaconyl-CoA(5−)

ChEBI IDCHEBI:57346
ChEBI Nametrans-3-methylglutaconyl-CoA(5−)
Stars
ASCII Nametrans-3-methylglutaconyl-CoA(5-)
DefinitionPentaanion of trans-3-methylglutaconyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions.
Last Modified18 August 2021
DownloadsMolfile
FormulaC27H37N7O19P3S
Net Charge-5
Average Mass888.612
Monoisotopic Mass888.11052
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)/p-5/b14-9+/t15-,20-,21-,22+,26-/m1/s1
InChIKeyGXKSHRDAHFLWPN-RKYLSHMCSA-I
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
trans-3-methylglutaconyl-CoA(5−) (CHEBI:57346) has role human metabolite (CHEBI:77746)
trans-3-methylglutaconyl-CoA(5−) (CHEBI:57346) is a acyl-CoA oxoanion (CHEBI:58946)
trans-3-methylglutaconyl-CoA(5−) (CHEBI:57346) is a ω-carboxy-(fatty acyl)-CoA(5−) (CHEBI:177898)
trans-3-methylglutaconyl-CoA(5−) (CHEBI:57346) is conjugate base of trans-3-methylglutaconyl-CoA (CHEBI:15488)
Incoming Relation(s)
trans-3-methylglutaconyl-CoA (CHEBI:15488) is conjugate acid of trans-3-methylglutaconyl-CoA(5−) (CHEBI:57346)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-4-carboxylato-3-methylbut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonyms  Source
(E)-3-methylglutaconyl-1-CoA(5−)ChEBI
trans-3-methylglutaconyl-coenzyme A(5−)ChEBI
UniProt Name  Source
3-methyl-(2E)-glutaconyl-CoAUniProt
Manual XrefsDatabases
TRANS-3-METHYL-GLUTACONYL-COAMetaCyc