metabolite

Showing entry for 3-Methoxyphenyllactic acid-4-glucuronide

Identification

PhytoHub ID
PHUB002767
Name
3-Methoxyphenyllactic acid-4-glucuronide
Systematic Name
3-Methoxyphenyllactic acid-4-glucuronide
Synonyms
Not Available
CAS Number
Not Available
Average Mass
388.325
Monoisotopic Mass
388.100561464
Chemical Formula
C16H20O11
IUPAC Name
(2R,3R,4R,5S,6R)-6-[4-(2-carboxy-2-hydroxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
PVTDEMJHZGEDBA-HVFJAJQANA-N
InChI Identifier
InChI=1/C16H20O11/c1-25-9-5-6(4-7(17)14(21)22)2-3-8(9)26-16-12(20)10(18)11(19)13(27-16)15(23)24/h2-3,5,7,10-13,16-20H,4H2,1H3,(H,21,22)(H,23,24)/t7?,10-,11-,12+,13-,16+/s2
SMILES
COC1=CC(CC(O)C(O)=O)=CC=C1O[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
7.71e+00 g/l
LogS (ALOGPS)
-1.70
LogP (ALOGPS)
-1.05
Hydrogen Acceptors
11
Hydrogen Donors
6
Rotatable Bond Count
7
Polar Surface Area
183.20999999999998
Refractivity
83.91470000000001
Polarizability
36.002649320980666
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.6868279760573377
pKa (strongest acidic)
2.865485083311136
Number of Rings
2
Rule of Five
No
Bioavailability
No
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 Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

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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