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:[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)O
Studies:Available studies (via RefMet name)

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Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

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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