precursor

Showing entry for 3,7-dimethyloct-1-en-3,6,7-triol

Identification

PhytoHub ID
PHUB000022
Name
3,7-dimethyloct-1-en-3,6,7-triol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
188.267
Monoisotopic Mass
188.141244504
Chemical Formula
C10H20O3
IUPAC Name
2,6-dimethyloct-7-ene-2,3,6-triol
InChI Key
CNYFGLAROLNGDG-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H20O3/c1-5-10(4,13)7-6-8(11)9(2,3)12/h5,8,11-13H,1,6-7H2,2-4H3
SMILES
CC(C)(O)C(O)CCC(C)(O)C=C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.96e+01 g/l
LogS (ALOGPS)
-0.80
LogP (ALOGPS)
0.51
Hydrogen Acceptors
3
Hydrogen Donors
3
Rotatable Bond Count
5
Polar Surface Area
60.69
Refractivity
52.5542
Polarizability
21.34576591918583
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.928368277329806
pKa (strongest acidic)
13.789625367565753
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
GrapeFruit, Berries PublicationsShow
Grape wineBeverages, Alcoholic PublicationsShow

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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