Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51214
Common Name:	D-glucurono-6,3-lactone
Systematic Name:	D-glucurono-6,3-lactone
RefMet Name:	Glucuronolactone
Synonyms:	D-Glucofuranuronic acid, gamma-lactone; D-Glucuronic acid lactone; D-glucurono-3,6-lactone; Glucurolactone [PubChem Synonyms]
Exact Mass:	176.0321 (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:	C6H8O6
InChIKey:	UYUXSRADSPPKRZ-SKNVOMKLSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Lactones [C0000050]
ClassyFire subclass:	Gamma butyrolactones [C0001245]
ClassyFire direct parent:	Gamma butyrolactones [C0001245]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C(=O)[C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)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:	92283
CHEBI ID:	18268
HMDB ID:	HMDB0006355
KEGG ID:	C02670
NP-MRD ID(NMR):	NP0001369
Plant Metabolite Hub(Pmhub):	MS000007242

Calculated physicochemical properties (?):

Heavy Atoms:	12
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	2
van der Waals Molecular volume:	147.46 Å3 molecule-1
Toplogical Polar Sufrace Area:	106.13 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	6
logP:	-1.66
Molar Refractivity:	36.01
Fraction sp3 Carbons:	0.67
sp3 Carbons:	4

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