Metabolomics Structure Database

 
MW REGNO: 37614
Common Name:Trehalose 6-phosphate
Systematic Name:{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}phosphonic acid
RefMet Name:Trehalose 6-phosphate
Synonyms: [PubChem Synonyms]
Exact Mass:
422.0825 (neutral)    Calculate m/z:
Formula:C12H23O14P
InChIKey:LABSPYBHMPDTEL-LIZSDCNHSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:Disaccharide phosphates [C0001599]
Massbank MS spectra:View MS spectra
SMILES:C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O1)O)O)O)O)O)O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:122336
CHEBI ID:18283
HMDB ID:HMDB0001124
KEGG ID:C00689
Chemspider ID:109086
METLIN ID:6019
Plant Metabolite Hub(Pmhub):MS000008601

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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