Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37414
Common Name:	D-Mannitol
Systematic Name:	(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
RefMet Name:	Mannitol
Synonyms:	[PubChem Synonyms]
Exact Mass:	182.0790 (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:	C6H14O6
InChIKey:	FBPFZTCFMRRESA-KVTDHHQDSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Sugar alcohols [C0002210]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C([C@H]([C@H]([C@@H]([C@@H](CO)O)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:	6251
CHEBI ID:	16899
HMDB ID:	HMDB0000765
KEGG ID:	C00392
Chemspider ID:	6015
METLIN ID:	142
BMRB ID:	bmse000099
MetaCyc ID:	MANNITOL
NP-MRD ID(NMR):	NP0000500
EPA CompTox DB:	DTXCID10208858
Plant Metabolite Hub(Pmhub):	MS000000828

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