Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-23 23:15:11 UTC
Update Date2024-04-30 20:32:33 UTC
Metabolite IDMMDBc0047919
Metabolite Identification
Common Name3-Methylglutaconyl-CoA
Description3-Methylglutaconyl-CoA is a substrate for Methylglutaconyl-CoA hydratase (mitochondrial), Methylcrotonoyl-CoA carboxylase beta chain (mitochondrial) and Methylcrotonoyl-CoA carboxylase alpha chain (mitochondrial).
Structure
Synonyms
ValueSource
(e)-3-Methylglutaconyl-1-CoAChEBI
3-Methylglutaconyl-CoAChEBI
(E)-3-Methylglutaconyl-1-coenzyme AHMDB
3-Methylglutaconyl CoAHMDB
3-Methylglutaconyl-coenzyme AHMDB
beta-Methylglutaconyl-CoAHMDB
beta-Methylglutaconyl-coenzyme AHMDB
trans-3-Methylglutaconyl-CoAHMDB
trans-3-Methylglutaconyl-coenzyme AHMDB
β-Methylglutaconyl-CoAHMDB
β-Methylglutaconyl-coenzyme AHMDB
Molecular FormulaC27H42N7O19P3S
Average Mass893.64
Monoisotopic Mass893.146904328
IUPAC Name(2E)-5-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-3-methyl-5-oxopent-2-enoic acid
Traditional Nametrans-3-methylglutaconyl-coa
CAS Registry Number6247-73-0
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)N1C=NC2=C1N=CN=C2N)=C/C(O)=O
InChI Identifier
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)/b14-8+/t15-,20-,21-,22+,26-/m1/s1
InChI KeyZMMFWDHIXCPOHZ-XRYKKJIBSA-N