metabolite

Showing entry for 3-Hydroxyphenyllactic acid-4-sulfate

Identification

PhytoHub ID
PHUB002770
Name
3-Hydroxyphenyllactic acid-4-sulfate
Systematic Name
3-Hydroxyphenyllactic acid-4-sulfate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
278.23
Monoisotopic Mass
278.009638456
Chemical Formula
C9H10O8S
IUPAC Name
2-hydroxy-3-[3-hydroxy-4-(sulfooxy)phenyl]propanoic acid
InChI Key
BADOAFZCCPOBHF-UHFFFAOYNA-N
InChI Identifier
InChI=1/C9H10O8S/c10-6-3-5(4-7(11)9(12)13)1-2-8(6)17-18(14,15)16/h1-3,7,10-11H,4H2,(H,12,13)(H,14,15,16)
SMILES
OC(CC1=CC=C(OS(O)(=O)=O)C(O)=C1)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.78e+00 g/l
LogS (ALOGPS)
-2.00
LogP (ALOGPS)
-0.93
Hydrogen Acceptors
7
Hydrogen Donors
4
Rotatable Bond Count
5
Polar Surface Area
141.36
Refractivity
57.412400000000005
Polarizability
23.98562926055049
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.8480239845798523
pKa (strongest acidic)
-2.3180640957251257
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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