metabolite

Showing entry for 4-Methoxy,3-hydroxyphenyllactic acid

Identification

PhytoHub ID
PHUB002765
Name
4-Methoxy,3-hydroxyphenyllactic acid
Systematic Name
4-Methoxy,3-hydroxyphenyllactic acid
Synonyms
Not Available
CAS Number
Not Available
Average Mass
212.201
Monoisotopic Mass
212.068473486
Chemical Formula
C10H12O5
IUPAC Name
2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
InChI Key
UIQJPTIJLALAGB-UHFFFAOYNA-N
InChI Identifier
InChI=1/C10H12O5/c1-15-9-3-2-6(4-7(9)11)5-8(12)10(13)14/h2-4,8,11-12H,5H2,1H3,(H,13,14)
SMILES
COC1=CC=C(CC(O)C(O)=O)C=C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.63e+00 g/l
LogS (ALOGPS)
-1.66
LogP (ALOGPS)
1.09
Hydrogen Acceptors
5
Hydrogen Donors
3
Rotatable Bond Count
4
Polar Surface Area
86.99000000000001
Refractivity
51.9029
Polarizability
20.67745102825897
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.8357555205546174
pKa (strongest acidic)
3.3720154215010756
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Phenolic acid metabolites
Sub-class
Phenylpropanoic acids

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

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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