RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137109
RefMet name	4-(3-Methylbut-2-enyl)-L-abrine
Systematic name	N-methyl-4-(3-methylbut-2-en-1-yl)-L-tryptophan
Synonyms	PubChem Synonyms
Exact mass	286.168128 (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	C17H22N2O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	65044 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C17H22N2O2/c1-11(2)7-8-12-5-4-6-14-16(12)13(10-19-14)9-15(18-3)17(20)21/h4-7,10,15,18-19H,8-9H2,1-3H3,(H,20,21)/t15-/m0/s 1
InChIKey	QQMWUGXCTSAHLX-HNNXBMFYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=CCc1cccc2c1c(C[C@@H](C(=O)O)NC)c[nH]2)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Indolyl carboxylic acids
Sub Class	Indolyl carboxylic acids
Distribution of 4-(3-Methylbut-2-enyl)-L-abrine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting 4-(3-Methylbut-2-enyl)-L-abrine
External Links
Pubchem CID	68294649
ChEBI ID	68464
KEGG ID	C20410
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)