metabolite

Showing entry for trans-rhapontigenin-3'-O-β-d-glucuronide

Identification

PhytoHub ID
PHUB001538
Name
trans-rhapontigenin-3'-O-β-d-glucuronide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
434.397
Monoisotopic Mass
434.121296908
Chemical Formula
C21H22O10
IUPAC Name
6-{5-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
TYWSZICLFBSLGY-NSCUHMNNSA-N
InChI Identifier
InChI=1S/C21H22O10/c1-29-14-5-4-10(2-3-11-6-12(22)9-13(23)7-11)8-15(14)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h2-9,16-19,21-26H,1H3,(H,27,28)/b3-2+
SMILES
[H]\C(=C(\[H])C1=CC(O)=CC(O)=C1)C1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C(OC)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.98e-01 g/l
LogS (ALOGPS)
-2.79
LogP (ALOGPS)
1.34
Hydrogen Acceptors
10
Hydrogen Donors
6
Rotatable Bond Count
6
Polar Surface Area
166.13999999999996
Refractivity
105.93049999999998
Polarizability
42.828835413806765
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.686827977923865
pKa (strongest acidic)
3.21644487320391
Number of Rings
3
Rule of Five
No
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Stilbene metabolites
Sub-class
Not Available

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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