RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0186672
RefMet name	Variabilin
Systematic name	6a-Hydroxy-3,9-dimethoxypterocarpan
Synonyms	PubChem Synonyms
Exact mass	300.099775 (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	C17H16O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	22856 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	VVPGAJNPGZZNBM-SJORKVTESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1ccc2c(c1)OC[C@@]1(c3ccc(cc3O[C@H]21)OC)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Flavonoids
Sub Class	Pterocarpans
Distribution of Variabilin 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 Variabilin
External Links
Pubchem CID	442828
LIPID MAPS	LMPK12070130
ChEBI ID	123
KEGG ID	C10539
EPA CompTox	DTXCID00964411
PhytoHub DB	PHUB001712
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)