metabolite

Showing entry for 3-Methoxyphenyllactic acid-4-sulfate

Identification

PhytoHub ID
PHUB002768
Name
3-Methoxyphenyllactic acid-4-sulfate
Systematic Name
3-Methoxyphenyllactic acid-4-sulfate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
292.26
Monoisotopic Mass
292.02528852
Chemical Formula
C10H12O8S
IUPAC Name
2-hydroxy-3-[3-methoxy-4-(sulfooxy)phenyl]propanoic acid
InChI Key
YASQBPMWYKAZSI-UHFFFAOYNA-N
InChI Identifier
InChI=1/C10H12O8S/c1-17-9-5-6(4-7(11)10(12)13)2-3-8(9)18-19(14,15)16/h2-3,5,7,11H,4H2,1H3,(H,12,13)(H,14,15,16)
SMILES
COC1=CC(CC(O)C(O)=O)=CC=C1OS(O)(=O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.80e+00 g/l
LogS (ALOGPS)
-2.21
LogP (ALOGPS)
-1.03
Hydrogen Acceptors
7
Hydrogen Donors
3
Rotatable Bond Count
6
Polar Surface Area
130.35999999999999
Refractivity
61.89470000000001
Polarizability
25.882095594106108
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.848265739812104
pKa (strongest acidic)
-2.2207051722667077
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
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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