metabolite

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

Identification

PhytoHub ID
PHUB002728
Name
3,4'-Dimethoxyrosmarinic acid-3'-glucuronide
Systematic Name
3,4'-Dimethoxyrosmarinic acid-3'-glucuronide
Synonyms
Not Available
CAS Number
Not Available
Average Mass
564.496
Monoisotopic Mass
564.147905582
Chemical Formula
C26H28O14
IUPAC Name
(2S,3S,4S,5R,6S)-6-{4-[(2S)-2-carboxy-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}ethyl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
PIYVXHFCXVCCBP-WFTSJXPJSA-N
InChI Identifier
InChI=1S/C26H28O14/c1-36-16-9-12(3-6-14(16)27)5-8-19(28)38-18(24(32)33)11-13-4-7-15(17(10-13)37-2)39-26-22(31)20(29)21(30)23(40-26)25(34)35/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\C(=O)O[C@@H](CC2=CC(OC)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)C(O)=O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.59e-01 g/l
LogS (ALOGPS)
-3.34
LogP (ALOGPS)
1.60
Hydrogen Acceptors
13
Hydrogen Donors
6
Rotatable Bond Count
12
Polar Surface Area
218.73999999999998
Refractivity
131.92650000000003
Polarizability
53.408929736133985
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.6868279760573377
pKa (strongest acidic)
2.820724942638299
Number of Rings
3
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
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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