Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49883
Common Name:	1,2-anhydro-myo-inositol
Systematic Name:	(1R,2R,3S,4S,5R,6S)-7-oxabicyclo[4.1.0]heptane-2,3,4,5-tetrol
RefMet Name:	1,2-Anhydro-myo-inositol
Synonyms:	(1R,2R,3S,4S,5R,6S)-7-oxabicyclo[4.1.0]heptane-2,3,4,5-tetrol [PubChem Synonyms]
Exact Mass:	162.0528 (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:	C6H10O5
InChIKey:	ZHMWOVGZCINIHW-FTYOSCRSSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Oxepanes [C0001729]
ClassyFire subclass:	Oxepanes [C0001729]
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	[C@@H]1([C@@H]([C@H]([C@@H]2[C@H]([C@@H]1O)O2)O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:

119054

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