RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0188954
RefMet name	Arsenobetaine
Systematic name	2-trimethylarsoniumylacetate
Synonyms	PubChem Synonyms
Exact mass	177.997501 (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	C5H11AsO2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	129379 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C5H11AsO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
InChIKey	SPTHHTGLGVZZRH-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[As+](C)(C)CC(=O)[O-] Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organometallic compounds
Main Class	Organometallic compounds
Sub Class	Organoarsenic compounds
Distribution of Arsenobetaine 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 Arsenobetaine
External Links
Pubchem CID	47364
HMDB ID	HMDB0033206
ChEMBL DB	CHEMBL2448348
Spectral data for Arsenobetaine standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)