RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135217
RefMet name	3-O-Demethylamorphigenin
Systematic name	17-hydroxy-6-(3-hydroxyprop-1-en-2-yl)-16-methoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
Synonyms	PubChem Synonyms
Exact mass	396.120905 (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	C22H20O7	View other entries in RefMet with this formula
Molecular descriptors
Molfile	22662 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C22H20O7/c1-10(8-23)16-6-13-15(28-16)4-3-11-21(25)20-12-5-18(26-2)14(24)7-17(12)27-9-19(20)29-22(11)13/h3-5,7,16,19-20,23 -24H,1,6,8-9H2,2H3
InChIKey	ABUBWVZSQKAKIK-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=C(CO)C1Cc2c(ccc3C(=O)C4c5cc(c(cc5OCC4Oc23)O)OC)O1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Flavonoids
Sub Class	Rotenoids
Distribution of 3-O-Demethylamorphigenin 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 3-O-Demethylamorphigenin
External Links
Pubchem CID	44257401
LIPID MAPS	LMPK12060016
ChEBI ID	166649
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)