metabolite

Showing entry for rhapontin-3'-glucuronide

Identification

PhytoHub ID
PHUB001539
Name
rhapontin-3'-glucuronide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
596.538
Monoisotopic Mass
596.17412033
Chemical Formula
C27H32O15
IUPAC Name
3,4,5-trihydroxy-6-{5-[(1E)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]-2-methoxyphenoxy}oxane-2-carboxylic acid
InChI Key
GVULYUQHTAJZGN-NSCUHMNNSA-N
InChI Identifier
InChI=1S/C27H32O15/c1-38-15-5-4-11(8-16(15)40-27-23(35)20(32)21(33)24(42-27)25(36)37)2-3-12-6-13(29)9-14(7-12)39-26-22(34)19(31)18(30)17(10-28)41-26/h2-9,17-24,26-35H,10H2,1H3,(H,36,37)/b3-2+
SMILES
COC1=CC=C(\C=C\C2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C2)C=C1OC1OC(C(O)C(O)C1O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.45e+00 g/l
LogS (ALOGPS)
-2.61
LogP (ALOGPS)
0.12
Hydrogen Acceptors
15
Hydrogen Donors
9
Rotatable Bond Count
9
Polar Surface Area
245.28999999999996
Refractivity
138.07489999999999
Polarizability
57.767545121299925
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.678946590227532
pKa (strongest acidic)
3.2164451088837787
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
No
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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