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
MOLSDF3D-SDFPDBSMILESInChI View 3D 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
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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

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