Metabolomics Structure Database

 
MW REGNO: 37166
Common Name:Sucrose
Systematic Name:alpha-D-glucopyranosyl-(1->2)-beta-D-fructofuranoside
RefMet Name:Sucrose
Synonyms:1-alpha-D-glucopyranosyl-2-beta-D-fructofranoside [PubChem Synonyms]
Exact Mass:
342.1162 (neutral)    Calculate m/z:
Formula:C12H22O11
InChIKey:CZMRCDWAGMRECN-UGDNZRGBSA-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]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:O[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1O)O[C@@]1(CO)O[C@@H](CO)[C@H](O)[C@H]1O |&1:1,2,4,7,9,12,16,19,21|
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:5988
CHEBI ID:17992
HMDB ID:HMDB0000258
KEGG ID:C00089
Chemspider ID:5768
METLIN ID:137
BMRB ID:bmse000918
MetaCyc ID:SUCROSE
NP-MRD ID(NMR):NP0001311
EPA CompTox DB:DTXCID50199751

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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