precursor
Showing entry for 2,3-Dihydroxy-1-guaiacylpropanone
Identification
- PhytoHub ID
- PHUB000517
- Name
- 2,3-Dihydroxy-1-guaiacylpropanone
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 212.1993
- Monoisotopic Mass
- 212.068473494
- 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
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
- 20.681312745543373
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.01171507801625
- pKa (strongest acidic)
- 8.165618168247475
Taxonomy
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Miscellaneous phenolic acids
Spectra
No spectra information available
Food Sources
No food source information available
Metabolism
No metabolism information available