Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50281
Common Name:	2-(alpha-D-mannosyl)-D-glyceric acid
Systematic Name:	(2R)-3-hydroxy-2-(alpha-D-mannopyranosyloxy)propanoic acid
RefMet Name:	2-(alpha-D-mannosyl)-D-glyceric acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	268.0794 (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:	C9H16O9
InChIKey:	DDXCFDOPXBPUJC-SAYMMRJXSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	O[C@@H]1[C@@H](CO)O[C@H](O[C@H](CO)C(O)=O)[C@@H](O)[C@H]1O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5460194
CHEBI ID:	15847

Calculated physicochemical properties (?):

Heavy Atoms:	18
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	5
van der Waals Molecular volume:	228.37 Å3 molecule-1
Toplogical Polar Sufrace Area:	158.98 Å2 molecule-1
Hydrogen Bond Donors:	6
Hydrogen Bond Acceptors:	9
logP:	-1.46
Molar Refractivity:	57.41
Fraction sp3 Carbons:	0.89
sp3 Carbons:	8

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