Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	204305
Common Name:	D-Glucoheptulose
Systematic Name:	(3R,4S,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one
RefMet Name:	Glucoheptulose
Synonyms:	[PubChem Synonyms]
Exact Mass:	210.0740 (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:	C7H14O7
InChIKey:	HSNZZMHEPUFJNZ-UMWONPOSSA-N
ClassyFire superclass:	Carbohydrates
ClassyFire subclass:	Monosaccharides
ClassyFire direct parent:	Heptoses
SMILES:	C([C@H]([C@H]([C@@H]([C@H](C(=O)CO)O)O)O)O)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	111066
Chemspider ID:	99704

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