Metabolite Inositol
- Name
- Inositol
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 180.1559
Monoisotopic: 180.063388116 - Chemical Formula
- C6H12O6
- InChI Key
- CDAISMWEOUEBRE-GPIVLXJGSA-N
- InChI
- InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-
- IUPAC Name
- (1R,2R,3r,4S,5S,6s)-cyclohexane-1,2,3,4,5,6-hexol
- SMILES
- O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O
- Reactions
- Inositol nicotinate Inositol pentanicotinate
- Inositol pentanicotinate Inositol tetranicotinate
- Inositol tetranicotinate Inositol trinicotinate
- Inositol trinicotinate Inositol dinicotinate
- Inositol dinicotinate Inositol mononicotinate
- Inositol mononicotinate Inositol
- Inositol dinicotinate Inositol mononicotinate
- Inositol trinicotinate Inositol dinicotinate
- Inositol tetranicotinate Inositol trinicotinate
- Inositol pentanicotinate Inositol tetranicotinate
- Inositol nicotinate Inositol pentanicotinate
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 136.8079761 predictedDarkChem Lite v0.1.0 [M-H]- 137.0430761 predictedDarkChem Lite v0.1.0 [M-H]- 136.7352761 predictedDarkChem Lite v0.1.0 [M-H]- 141.73029 predictedDeepCCS 1.0 (2019) [M-H]- 136.8079761 predictedDarkChem Lite v0.1.0 [M-H]- 137.0430761 predictedDarkChem Lite v0.1.0 [M-H]- 136.7352761 predictedDarkChem Lite v0.1.0 [M-H]- 141.73029 predictedDeepCCS 1.0 (2019) [M+H]+ 138.0892761 predictedDarkChem Lite v0.1.0 [M+H]+ 137.5356761 predictedDarkChem Lite v0.1.0 [M+H]+ 140.5961761 predictedDarkChem Lite v0.1.0 [M+H]+ 144.12584 predictedDeepCCS 1.0 (2019) [M+H]+ 138.0892761 predictedDarkChem Lite v0.1.0 [M+H]+ 137.5356761 predictedDarkChem Lite v0.1.0 [M+H]+ 140.5961761 predictedDarkChem Lite v0.1.0 [M+H]+ 144.12584 predictedDeepCCS 1.0 (2019) [M+Na]+ 136.6261761 predictedDarkChem Lite v0.1.0 [M+Na]+ 142.592911 predictedDarkChem Standard v0.1.0 [M+Na]+ 136.4495761 predictedDarkChem Lite v0.1.0 [M+Na]+ 150.69893 predictedDeepCCS 1.0 (2019) [M+Na]+ 136.6261761 predictedDarkChem Lite v0.1.0 [M+Na]+ 142.592911 predictedDarkChem Standard v0.1.0 [M+Na]+ 136.4495761 predictedDarkChem Lite v0.1.0 [M+Na]+ 150.69893 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0000211
- KEGG Compound
- C00137
- ChemSpider
- 10239179
- ChEBI
- 17268
- ChEMBL
- CHEMBL1222251
- ZINC
- ZINC000100018867
- PDBe Ligand
- INS
- Wikipedia
- Inositol
- Predicted Properties
Property Value Source Water Solubility 485.0 mg/mL ALOGPS logP -2.6 ALOGPS logP -3.8 Chemaxon logS 0.43 ALOGPS pKa (Strongest Acidic) 12.29 Chemaxon pKa (Strongest Basic) -3.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 121.38 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 35.78 m3·mol-1 Chemaxon Polarizability 16.14 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon