Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38193
Common Name:	1,5-Anhydrosorbitol
Systematic Name:	(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol
RefMet Name:	1,5-Anhydrosorbitol
Synonyms:	1,5-Anhydroglucitol; 1,5-Anhydro-D-glucitol; 1-Deoxy-D-glucopyranose [PubChem Synonyms]
Exact Mass:	164.0685 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C6H12O5
InChIKey:	MPCAJMNYNOGXPB-SLPGGIOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Monosaccharides [C0001540]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C([C@@H]1[C@H]([C@@H]([C@H](CO1)O)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	64960
CHEBI ID:	16070
HMDB ID:	HMDB0002712
KEGG ID:	C07326
Chemspider ID:	58485
METLIN ID:	3775
MetaCyc ID:	15-ANHYDRO-D-GLUCITOL
NP-MRD ID(NMR):	NP0000137
Plant Metabolite Hub(Pmhub):	MS000000157

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y