RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0016839
RefMet name	Bismuth Subsalicylate
Systematic name	2-hydroxy-2H,4H-benzo[d]1,3-dioxa-2-bismacyclohexan-4-one
Synonyms	PubChem Synonyms
Exact mass	361.999167 (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	C7H5BiO4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	43484 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C7H6O3.Bi.H2O/c8-6-4-2-1-3-5(6)7(9)10;;/h1-4,8H,(H,9,10);;1H2/q;+3;/p-3
InChIKey	ZREIPSZUJIFJNP-UHFFFAOYSA-K	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1ccc2c(c1)C(=O)O[Bi](O)O2 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Other benzenes
Distribution of Bismuth Subsalicylate 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 Bismuth Subsalicylate
External Links
Pubchem CID	16682734
ChEBI ID	261649
KEGG ID	C07870
HMDB ID	HMDB0015408
Chemspider ID	17215772
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)