metabolite

Showing entry for 4,4'-Dimethoxyrosmarinic acid-3-glucuronide

Identification

PhytoHub ID
PHUB002742
Name
4,4'-Dimethoxyrosmarinic acid-3-glucuronide
Systematic Name
4,4'-Dimethoxyrosmarinic acid-3-glucuronide
Synonyms
Not Available
CAS Number
Not Available
Average Mass
564.496
Monoisotopic Mass
564.147905582
Chemical Formula
C26H28O14
IUPAC Name
Not Available
InChI Key
AJGFVPRLNAGALB-WFTSJXPJSA-N
InChI Identifier
InChI=1S/C26H28O14/c1-36-15-7-4-12(9-17(15)39-26-22(31)20(29)21(30)23(40-26)25(34)35)5-8-19(28)38-18(24(32)33)11-13-3-6-14(27)16(10-13)37-2/h3-10,18,20-23,26-27,29-31H,11H2,1-2H3,(H,32,33)(H,34,35)/b8-5+/t18-,20-,21-,22+,23-,26+/m0/s1
SMILES
COC1=C(O)C=CC(C[C@H](OC(=O)\C=C\C2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C(OC)C=C2)C(O)=O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.52e-01 g/l
LogS (ALOGPS)
-3.35
LogP (ALOGPS)
1.55
Hydrogen Acceptors
Not Available
Hydrogen Donors
Not Available
Rotatable Bond Count
Not Available
Polar Surface Area
Not Available
Refractivity
Not Available
Polarizability
Not Available
Formal Charge
Not Available
Physiological Charge
Not Available
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
Not Available
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
Cinnamic 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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