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)

Select appropriate tab below to view additional details:

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
Plant Metabolite Hub(Pmhub):MS000008548

Calculated physicochemical properties (?):

Heavy Atoms: 12  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 0  
van der Waals Molecular volume: 152.74 Å3 molecule-1  
Toplogical Polar Sufrace Area: 121.38 Å2 molecule-1  
Hydrogen Bond Donors: 6  
Hydrogen Bond Acceptors: 6  
logP: -2.12  
Molar Refractivity: 39.11  
Fraction sp3 Carbons: 1.00  
sp3 Carbons: 6  

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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