3-Methylglutarylcarnitine
Basic information
- CAS
102673-95-0- Standard SMILES
CC(CC(=O)[O-])CC(=O)OC(CC(=O)O)C[N+](C)(C)C- InChIKey
HFCPFJNSBPQJDP-UHFFFAOYSA-N- Molecular formula
- C13H23NO6
- Average molar mass
- 289.32 g/mol
- Monoisotopic mass
- 289.15253745
Overview
diagnostic metabolite of 3-hydroxy-3-methylglutaryl-coenzyme A lyase deficiency; structure given in first source
Names & identifiers
- Preferred name
- 3-Methylglutarylcarnitine
- IUPAC
- 5-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-3-methyl-5-oxopentanoate
- English name
- 3-Methylglutarylcarnitine
- Molecular formula
- C13H24ClNO6
- Molecular weight
- 325.79
Names & synonyms
3-Methylglutarylcarnitine102673-95-05-((1-carboxy-3-(trimethylazaniumyl)propan-2-yl)oxy)-3-methyl-5-oxopentanoate5-{[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy}-3-methyl-5-oxopentanoateRefChem:911538O-3-methylglutarylcarnitine5-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-3-methyl-5-oxopentanoateSCHEMBL21631711NS00121892Q271391491-Propanaminium, 3-carboxy-2-(4-carboxy-3-methyl-1-oxobutoxy)-N,N,N-trimethyl-, hydroxide, inner salt3-Carboxy-2-(4-carboxy-3-methyl-1-oxobutoxy)-N,N,N-trimethyl-1-propanaminium hydroxide, inner salt
Show more names
3-Methylglutaryl-L-carnitine5-(4-hydroxy-4-oxo-1-trimethylazaniumylbutan-2-yl)oxy-3-methyl-5-oxopentanoate
Database identifiers
- CAS
102673-95-0
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 355
Physicochemical properties
- storage temp.
- -20 °C · -20°C
- form
- paste
- InChI
- 1S/C13H23NO6/c1-9(5-11(15)16)6-13(19)20-10(7-12(17)18)8-14(2,3)4/h9-10H,5-8H2,1-4H3,(H-,15,16,17,18)
- InChIKey
- HFCPFJNSBPQJDP-UHFFFAOYSA-N
- SMILES
- C[N+](C)(C)C[C@H](OC(CC(C)CC(O)=O)=O)CC([O-])=O
- UNSPSC Code
- 12352211 · 12352211
- NACRES
- 25 · NA.25
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- Storage Class
- 10 · 10 - Combustible liquids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses3-Methylglutarylcarnitine is derived from DL-Carnitine Benzyl Ester Chloride (C184135), which is an intermediate in the synthesis of 3-Hydroxybutyrylcarnitine Hydrochloride (H830900), a reagent used to study acylcarnitine profile in thyroid disease.
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Compound notes
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