Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38475
Common Name:	D-Threitol
Systematic Name:	(2R,3R)-butane-1,2,3,4-tetrol
RefMet Name:	Threitol
Synonyms:	[PubChem Synonyms]
Exact Mass:	122.0579 (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:	C4H10O4
InChIKey:	UNXHWFMMPAWVPI-QWWZWVQMSA-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]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C([C@H]([C@@H](CO)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:	169019
CHEBI ID:	48300
HMDB ID:	HMDB0004136
KEGG ID:	C16884
Chemspider ID:	147828
MetaCyc ID:	CPD-12825
NP-MRD ID(NMR):	NP0001405

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