RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0052732
RefMet name	Steviol
Systematic name	(4R,4aS,6aR,9S,11aR,11bS)-9-Hydroxy-4,11b-dimethyl-8-methylidenetetradecahydro-6a,9-methanocyclohepta[a]naphthalene-4-carboxylic acid
Synonyms	PubChem Synonyms
Exact mass	(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		View other entries in RefMet with this formula
Molecular descriptors
Molfile	47463 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	QFVOYBUQQBFCRH-VQSWZGCSSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=C1C[C@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]3CC[C@@]1(C2)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C20 isoprenoids
Distribution of Steviol 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 Steviol
External Links
Pubchem CID	452967
LIPID MAPS	LMPR01040120
ChEBI ID	145024
HMDB ID	HMDB0036706
Chemspider ID	398979
EPA CompTox	DTXCID401333084
PhytoHub DB	PHUB002044
Spectral data for Steviol standards
NP-MRD ID(NMR)	View NMR spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)