Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50018
Common Name:	Perseitol
Systematic Name:	(2S,3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
RefMet Name:	Perseitol
Synonyms:	(2R,3R,4R,5R,6S)-heptane-1,2,3,4,5,6,7-heptol; Perseitol [PubChem Synonyms]
Exact Mass:	212.0896 (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:	C7H16O7
InChIKey:	OXQKEKGBFMQTML-BIVRFLNRSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Sugar alcohols [C0002210]
MoNA MS spectra:	View MS spectra
SMILES:	C([C@H]([C@H]([C@@H]([C@@H]([C@H](CO)O)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:	441436
CHEBI ID:	8029
HMDB ID:	HMDB0033750
KEGG ID:	C08255
Plant Metabolite Hub(Pmhub):	MS000011458

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