Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	57249
Common Name:	1,5-anhydro-D-mannitol
Systematic Name:	(2R,3S,4R,5R)-2-(hydroxymethyl)oxane-3,4,5-triol
RefMet Name:	1,5-Anhydro-mannitol
Synonyms:	1,5-Anhydro-mannitol; 1,5-anhydro-D-mannitol [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-KVTDHHQDSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Monosaccharides [C0001540]
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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External database links:

PubChem CID:	445184
CHEBI ID:	49182
HMDB ID:	HMDB0244228
MetaCyc ID:	CPD-9446

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