RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0187565
RefMet name	Dihydrocurcumin sulfate
Synonyms	PubChem Synonyms
Exact mass	450.098454 (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	C21H22O9S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	206583 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	WDPLQXFHWGKYDP-ZUUZESNCSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1cc(CC/C(=C/C(=O)/C=C/c2ccc(c(c2)OC)OS(=O)(=O)O)/O)ccc1O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Linear diarylheptanoids
Sub Class	Curcuminoids
Distribution of Dihydrocurcumin sulfate 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 Dihydrocurcumin sulfate
External Links
PhytoHub DB	PHUB002794
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)