RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0029657
RefMet name	3alpha-Hydroxyoreadone
Systematic name	(1S,5aR,7R,9aS,9bR)-1,7-dihydroxy-6,6-dimethyl-1,3,5,5a,7,8,9a,9b-octahydrobenzo[e][2]benzofuran-9-one
Synonyms	PubChem Synonyms
Exact mass	252.136160 (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	C14H20O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	109427 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C14H20O4/c1-14(2)8-4-3-7-6-18-13(17)11(7)12(8)9(15)5-10(14)16/h3,8,10-13,16-17H,4-6H2,1-2H3
InChIKey	QWJVXAZUVABFEO-ZMHPAJMFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC1(C)[C@@H]2CC=C3CO[C@@H]([C@@H]3[C@H]2C(=O)C[C@H]1O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Naphthofurans
Sub Class	Naphthofurans
Distribution of 3alpha-Hydroxyoreadone in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting 3alpha-Hydroxyoreadone
External Links
Pubchem CID	139585816
ChEBI ID	166554
HMDB ID	HMDB0036047
NPAtlas DB	NPA009831
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)