precursor

Showing entry for 2,3-Dihydroxy-1-guaiacylpropanone

Identification

PhytoHub ID
PHUB000517
Name
2,3-Dihydroxy-1-guaiacylpropanone
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
212.201
Monoisotopic Mass
212.068473486
Chemical Formula
C10H12O5
IUPAC Name
2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
InChI Key
UTXNRISXYKZJTH-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H12O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,11-13H,5H2,1H3
SMILES
COC1=C(O)C=CC(=C1)C(=O)C(O)CO
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.00e+00 g/l
LogS (ALOGPS)
-1.55
LogP (ALOGPS)
0.06
Hydrogen Acceptors
5
Hydrogen Donors
3
Rotatable Bond Count
4
Polar Surface Area
86.99
Refractivity
52.6447
Polarizability
20.68131274554337
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.01171507801625
pKa (strongest acidic)
8.165618181205488
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Miscellaneous polyphenols
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

Back