Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37122
Common Name:	Alpha-Lactose
Systematic Name:	(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol
Synonyms:	[PubChem Synonyms]
Exact Mass:	342.1162 (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:	C12H22O11
InChIKey:	GUBGYTABKSRVRQ-XLOQQCSPSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	O-glycosyl compounds [C0002207]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)O)O)O)O)O
Studies:	Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	84571
CHEBI ID:	36219
HMDB ID:	HMDB0000186
KEGG ID:	C00243
Chemspider ID:	76293
METLIN ID:	267
BMRB ID:	bmse000938
MetaCyc ID:	Alpha-lactose
NP-MRD ID(NMR):	NP0000332

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	2
Aromatic Rings:	0
Rotatable Bonds:	4
van der Waals Molecular volume:	288.13 Å3 molecule-1
Toplogical Polar Sufrace Area:	193.67 Å2 molecule-1
Hydrogen Bond Donors:	8
Hydrogen Bond Acceptors:	11
logP:	-1.96
Molar Refractivity:	74.72
Fraction sp3 Carbons:	1.00
sp3 Carbons:	12

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

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