RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0029949
RefMet name	Deoxymiroestrol
Systematic name	(3S,13R,17R,18R)-7,16,17-trihydroxy-2,2-dimethyl-10-oxapentacyclo[14.2.1.03,12.04,9.013,18]nonadeca-4(9),5,7,11-tetraen-14-one
Synonyms	PubChem Synonyms
Exact mass	342.146725 (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	C20H22O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	87099 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H22O5/c1-19(2)12-6-20(24)7-13(22)15(16(12)18(20)23)11-8-25-14-5-9(21)3-4-10(14)17(11)19/h3-5,8,12,15-18,21,23-24H,6-7H 2,1-2H3/t12-,15+,16+,17+,18+,20+/m0/s1
InChIKey	AZKZPXFWTQSDET-ZMNKABNMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC1(C)[C@H]2C[C@]3(CC(=O)[C@@H](C4=COc5cc(ccc5[C@@H]14)O)[C@@H]2[C@H]3O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Flavonoids
Sub Class	Isoflavonoids
Distribution of Deoxymiroestrol 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 Deoxymiroestrol
External Links
Pubchem CID	9927999
ChEBI ID	81554
KEGG ID	C18164
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)