precursor

Showing entry for Myo-inositol

Identification

PhytoHub ID
PHUB001870
Name
Myo-inositol
Systematic Name
Not Available
Synonyms
  • Cyclohexitol
CAS Number
87-89-8
Average Mass
180.156
Monoisotopic Mass
180.063388106
Chemical Formula
C6H12O6
IUPAC Name
(1R,2S,3r,4R,5S,6s)-cyclohexane-1,2,3,4,5,6-hexol
InChI Key
CDAISMWEOUEBRE-GPIVLXJGSA-N
InChI Identifier
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-
SMILES
O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.85e+02 g/l
LogS (ALOGPS)
0.43
LogP (ALOGPS)
-2.59
Hydrogen Acceptors
6
Hydrogen Donors
6
Rotatable Bond Count
0
Polar Surface Area
121.38000000000001
Refractivity
35.775
Polarizability
16.146027372101933
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.6457598380654486
pKa (strongest acidic)
12.285497953856298
Number of Rings
1
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Not Available
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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