Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50653
Common Name:	Sedoheptulose
Systematic Name:	D-altro-hept-2-ulose
RefMet Name:	Glucoheptulose
Synonyms:	D-Altro-2-heptulose; D-sedoheptulose; sedoheptulose [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-SHUUEZRQSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Heptoses [C0001499]
MoNA MS spectra:	View MS spectra
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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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5459879
CHEBI ID:	16802
MetaCyc ID:	SEDOHEPTULOSE
Plant Metabolite Hub(Pmhub):	MS000161560

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