RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0008606
RefMet name	Carnitine
Systematic name	3-hydroxy-4-(trimethylammonio)butanoate
Synonyms	PubChem Synonyms
Exact mass	161.105194 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C7H15NO3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	42914 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1
InChIKey	PHIQHXFUZVPYII-ZCFIWIBFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[N+](C)(C)C[C@@H](CC(=O)[O-])O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic nitrogen compounds
Main Class	Carnitines
Sub Class	Carnitines
Distribution of Carnitine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Carnitine
External Links
Pubchem CID	10917
ChEBI ID	17126
KEGG ID	C00487
HMDB ID	HMDB0000062
Chemspider ID	10455
MetaCyc ID	CARNITINE
Spectral data for Carnitine standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Carnitine

Rxn ID	KEGG Reaction	Enzyme
R02397	4-Trimethylammoniobutanoate + 2-Oxoglutarate + Oxygen <=> Carnitine + Succinate + CO2	4-Trimethylammoniobutanoate,2-oxoglutarate:oxygen oxidoreductase (3-hydroxylating)

Table of KEGG human pathways containing Carnitine

Pathway ID	Human Pathway	# of reactions
hsa00310	Lysine degradation	1