Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37313
Common Name:	D-Arabitol
Systematic Name:	(2R,4R)-pentane-1,2,3,4,5-pentol
RefMet Name:	Arabitol
Synonyms:	[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-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]([C@@H](CO)O)O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	94154
CHEBI ID:	18333
HMDB ID:	HMDB0000568
KEGG ID:	C01904
Chemspider ID:	804
METLIN ID:	5551
MetaCyc ID:	CPD-355
NP-MRD ID(NMR):	NP0000594

Calculated physicochemical properties (?):

Heavy Atoms:	10
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	4
van der Waals Molecular volume:	139.01 Å3 molecule-1
Toplogical Polar Sufrace Area:	101.15 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	5
logP:	-1.52
Molar Refractivity:	34.71
Fraction sp3 Carbons:	1.00
sp3 Carbons:	5

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