RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0188777
RefMet name	Crotonic acid betaine
Systematic name	(2E)-4-(trimethylammonio)but-2-enoate
Synonyms	PubChem Synonyms
Exact mass	143.094629 (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	C7H13NO2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	50829 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/b5-4+
InChIKey	GUYHPGUANSLONG-SNAWJCMRSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[N+](C)(C)C/C=C/C(=O)[O-] Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Carboxylic acids
Sub Class	Carboxylic acids
Distribution of Crotonic acid betaine 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 Crotonic acid betaine
External Links
Pubchem CID	5462194
ChEBI ID	17237
MetaCyc ID	CROTONO-BETAINE
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)