Metabolomics Structure Database

 
MW REGNO: 71649
Common Name:Pinitol
Systematic Name:(1S,2S,4S,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol
RefMet Name:Pinitol
Synonyms:3-O-Methyl-D-chiro-inositol; D-Pinitol [PubChem Synonyms]
Exact Mass:
194.0790 (neutral)    Calculate m/z:
Formula:C7H14O6
InChIKey:DSCFFEYYQKSRSV-KLJZZCKASA-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
SMILES:CO[C@@H]1[C@H]([C@H]([C@@H]([C@@H]([C@H]1O)O)O)O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:164619
CHEBI ID:28762
HMDB ID:HMDB0034219
KEGG ID:C06353

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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