Showing Metabocard for glutaryl-CoA (BASm0002640)

Common NameGlutaryl-coa
DescriptionGlutaryl-CoA is a substrate for 2-oxoglutarate dehydrogenase E1 component (mitochondrial), Dihydrolipoyllysine-residue succinyltransferase component of 2- oxoglutarate dehydrogenase complex (mitochondrial) and Glutaryl-CoA dehydrogenase (mitochondrial).
Structure
Molecular FormulaC26H42N7O19P3S
Average Mass881.63300
Monoisotopic Mass881.14690
IUPAC Name5-{[2-(3-{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}-5-oxopentanoic acid
Traditional Name5-({2-[3-(3-{[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-5-oxopentanoic acid
CAS Registry Number3131-84-8
SMILESCC(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@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC(=O)[O-]
InChI IdentifierInChI=1S/C26H42N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,19-,20-,21+,25-/m1/s1
InChI KeySYKWLIJQEHRDNH-CKRMAKSASA-N
CHEBI IDCHEBI:57378
HMDB IDHMDB0001339
Pathways
NameSMPDB/PathBank
Lysine degradation
Fatty acid Metabolism
Ethylmalonic Encephalopathy
Glutaric Aciduria Type I
Glutaric Aciduria Type I
Short Chain Acyl CoA Dehydrogenase Deficiency (SCAD Deficiency)
Saccharopinuria/Hyperlysinemia II
Hyperlysinemia I, Familial
Hyperlysinemia II or Saccharopinuria
Carnitine palmitoyl transferase deficiency (I)
Long chain acyl-CoA dehydrogenase deficiency (LCAD)
Very-long-chain acyl coa dehydrogenase deficiency (VLCAD)
Carnitine palmitoyl transferase deficiency (II)
Medium chain acyl-coa dehydrogenase deficiency (MCAD)
Trifunctional protein deficiency
Pyridoxine dependency with seizures
2-aminoadipic 2-oxoadipic aciduria
StateSolid
Water Solubility3.62e+00 g/l
logP-0.48
logS-2.39
pKa (Strongest Acidic)0.83
pKa (Strongest Basic)5.01
Hydrogen Acceptor Count19
Hydrogen Donor Count10
Polar Surface Area400.93 Ų
Rotatable Bond Count24
Physiological Charge-5
Formal Charge0
Refractivity187.70 m³·mol⁻¹
Polarizability78.02

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