RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136342
RefMet name	3-Dehydroxycarnitine
Systematic name	4-(trimethylazaniumyl)butanoate
Synonyms	PubChem Synonyms
Exact mass	145.110279 (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	C7H15NO2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	39059 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3
InChIKey	JHPNVNIEXXLNTR-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[N+](C)(C)CCCC(=O)[O-] Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty esters
Sub Class	Acyl carnitines
Distribution of 3-Dehydroxycarnitine 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 3-Dehydroxycarnitine
External Links
Pubchem CID	725
ChEBI ID	16244
KEGG ID	C01181
HMDB ID	HMDB0001161
Chemspider ID	705
MetaCyc ID	GAMMA-BUTYROBETAINE
Spectral data for 3-Dehydroxycarnitine standards
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 3-Dehydroxycarnitine

Rxn ID	KEGG Reaction	Enzyme
R02397	4-Trimethylammoniobutanoate + 2-Oxoglutarate + Oxygen <=> Carnitine + Succinate + CO2	4-Trimethylammoniobutanoate,2-oxoglutarate:oxygen oxidoreductase (3-hydroxylating)
R03283	4-Trimethylammoniobutanal + NAD+ + H2O <=> 4-Trimethylammoniobutanoate + NADH + H+	4-Trimethylammoniobutanal:NAD+ 1-oxidoreductase

Table of KEGG human pathways containing 3-Dehydroxycarnitine

Pathway ID	Human Pathway	# of reactions
hsa00310	Lysine degradation	2