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

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ChEBI Name trans-3-methylglutaconyl-CoA(5−)
ChEBI ID CHEBI:57346
ChEBI ASCII Name trans-3-methylglutaconyl-CoA(5-)
Definition Pentaanion of trans-3-methylglutaconyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C27H37N7O19P3S
Net Charge -5
Average Mass 888.60400
Monoisotopic Mass 888.108
InChI InChI=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/h8,12-13,15,20-22,26,39-40H,4-7,9-11H2,1-3H3,(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/b14-8+/t15-,20-,21-,22+,26-/m1/s1
InChIKey ZMMFWDHIXCPOHZ-XRYKKJIBSA-I
SMILES C\C(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)=C/C([O-])=O
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) See: DOI
Roles Classification
Biological Role(s): human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 conjugate base of trans-3-methylglutaconyl-CoA (CHEBI:15488)
Incoming 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-{[(3E)-4-carboxylato-3-methylbut-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonym Source
trans-3-methylglutaconyl-CoA UniProt
Last Modified
01 April 2015