RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0188073
RefMet name	Desmethylnaproxen sulfate
Systematic name	(2S)-2-(6-sulfooxy-2-naphthyl)propanoic acid
Synonyms	PubChem Synonyms
Exact mass	296.035462 (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	C13H12O6S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	206780 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	BNKMSCMOWGCUOF-QMMMGPOBSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H](c1ccc2cc(ccc2c1)OS(=O)(=O)O)C(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Naphthalenes
Sub Class	Naphthalenes
Distribution of Desmethylnaproxen sulfate 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 Desmethylnaproxen sulfate
External Links
Pubchem CID	184679
ChEBI ID	133458
HMDB ID	HMDB0242129
Chemspider ID	160559
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)