Metabolomics Structure Database

 
MW REGNO: 49811
Common Name:Myo-inositol
Systematic Name:cyclohexane-1R,2R,3S,4S,5R,6S-hexol
RefMet Name:Myo-inositol
Synonyms:cyclohexane-1,2,3,4,5,6-hexol [PubChem Synonyms]
Exact Mass:
180.0634 (neutral)    Calculate m/z:
Formula:C6H12O6
InChIKey:CDAISMWEOUEBRE-GPIVLXJGSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Alcohols and polyols [C0000129]
ClassyFire direct parent:Cyclohexanols [C0002647]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O |&1:1,2,4,6,8,10|
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:892
CHEBI ID:17268
HMDB ID:HMDB0000211
KEGG ID:C00137
BMRB ID:bmse000113
MetaCyc ID:MYO-INOSITOL
NP-MRD ID(NMR):NP0000748

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

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