3',4-Dimethoxyrosmarinic acid-4'-glucuronide
Showing entry for 3',4-Dimethoxyrosmarinic acid-4'-glucuronide
Identification
- PhytoHub ID
- PHUB002731
- Name
- 3',4-Dimethoxyrosmarinic acid-4'-glucuronide
- Systematic Name
- 3',4-Dimethoxyrosmarinic acid-4'-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-{5-[(2S)-2-carboxy-2-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}ethyl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- InChI Key
- ZSJJSZJVEBNLNX-WFTSJXPJSA-N
- InChI Identifier
InChI=1S/C26H28O14/c1-36-15-6-3-12(9-14(15)27)5-8-19(28)38-18(24(32)33)11-13-4-7-16(37-2)17(10-13)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=C(\C=C\C(=O)O[C@@H](CC2=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)C=C1
- Structure
Structure for 3',4-Dimethoxyrosmarinic acid-4'-glucuronide
Calculated Properties
- Solubility (ALOGPS)
- 2.57e-01 g/l
- LogS (ALOGPS)
- -3.34
- LogP (ALOGPS)
- 1.59
- Hydrogen Acceptors
- 13
- Hydrogen Donors
- 6
- Rotatable Bond Count
- 12
- Polar Surface Area
- 218.73999999999998
- Refractivity
- 131.92649999999998
- Polarizability
- 53.362223678444835
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.6868279769341314
- pKa (strongest acidic)
- 2.8437043640670385
- Number of Rings
- 3
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
No external links
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Phenolic acid metabolites
- Sub-class
- Cinnamic acids
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
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