Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67858
Common Name:	Sucralose
Systematic Name:	(2R,3R,4R,5R,6R)-2-[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]oxy-5-chloro-6-(hydroxymethyl)tetrahydropyran-3,4-diol
RefMet Name:	Sucralose
Synonyms:	Trichlorosucrose; Splenda; 1',4,6'-Trichlorogalactosucrose; EINECS 259-952-2 [PubChem Synonyms]
Exact Mass:	396.0146 (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:	C12H19Cl3O8
InChIKey:	BAQAVOSOZGMPRM-QBMZZYIRSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	C-glycosyl compounds [C0002204]
MoNA MS spectra:	View MS spectra
SMILES:	C([C@@H]1[C@H]([C@@H]([C@@](CCl)(O1)O[C@@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)Cl)O)O)O)O)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	71485
HMDB ID:	HMDB0031554
KEGG ID:	C12285
EPA CompTox DB:	DTXCID00209612
Plant Metabolite Hub(Pmhub):	MS000009251

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