Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38221
Common Name:	Xylitol
Systematic Name:	(2R,3R,4S)-Pentane-1,2,3,4,5-pentol
RefMet Name:	Xylitol
Synonyms:	Xylitol [PubChem Synonyms]
Exact Mass:	152.0685 (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:	C5H12O5
InChIKey:	HEBKCHPVOIAQTA-SCDXWVJYSA-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](CO)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:	6912
CHEBI ID:	1305691
HMDB ID:	HMDB0002917
KEGG ID:	C00379
Chemspider ID:	21391692
BMRB ID:	bmse000129
MetaCyc ID:	XYLITOL
NP-MRD ID(NMR):	NP0002608
EPA CompTox DB:	DTXCID60209830
Plant Metabolite Hub(Pmhub):	MS000000264

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