Metabolomics Structure Database

 
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:
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)

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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

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

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