RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0156018
RefMet name	Glutinosone
Systematic name	(3R,4S,4aS,6R)-3-hydroxy-6-isopropenyl-4-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
Synonyms	PubChem Synonyms
Exact mass	220.146330 (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	C14H20O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69281 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C14H20O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h7,9-10,12,14,16H,1,4-6H2,2-3H3/t9-,10+,12-,14+/m0/s1
InChIKey	AUWWCTMETLOZSD-HEQLZXTPSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=C(C)[C@@H]1CCC2=CC(=O)[C@@H]([C@@H](C)[C@@H]2C1)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic oxygen compounds
Main Class	Alcohols and polyols
Sub Class	Secondary alcohols
Distribution of Glutinosone 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 Glutinosone
External Links
Pubchem CID	442371
ChEBI ID	5440
KEGG ID	C09673
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)