Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37345
Common Name:	Glucosan
Systematic Name:	(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
RefMet Name:	Glucosan
Synonyms:	[PubChem Synonyms]
Exact Mass:	162.0528 (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:	C6H10O5
InChIKey:	TWNIBLMWSKIRAT-VFUOTHLCSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Oxepanes [C0001729]
ClassyFire subclass:	Oxepanes [C0001729]
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O1)O2)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:	2724705
CHEBI ID:	30997
HMDB ID:	HMDB0000640
Chemspider ID:	9587432
METLIN ID:	5613
BMRB ID:	bmse000569
MetaCyc ID:	CPD-12923
NP-MRD ID(NMR):	NP0000318
Plant Metabolite Hub(Pmhub):	MS000009963

Calculated physicochemical properties (?):

Heavy Atoms:	11
Rings:	2
Aromatic Rings:	0
Rotatable Bonds:	0
van der Waals Molecular volume:	131.59 Å3 molecule-1
Toplogical Polar Sufrace Area:	83.29 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	5
logP:	-0.46
Molar Refractivity:	35.68
Fraction sp3 Carbons:	1.00
sp3 Carbons:	6

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