3,3'-Dimethoxyrosmarinic acid-4-glucuronide
Showing entry for 3,3'-Dimethoxyrosmarinic acid-4-glucuronide
Identification
- PhytoHub ID
- PHUB002445
- Name
- 3,3'-Dimethoxyrosmarinic acid-4-glucuronide
- Systematic Name
- 3,3'-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-{4-[(1E)-3-[(1S)-1-carboxy-2-(3-hydroxy-4-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- InChI Key
- QWLCNXJGAYZNNA-WFTSJXPJSA-N
- InChI Identifier
InChI=1S/C26H28O14/c1-36-15-6-4-13(9-14(15)27)11-18(24(32)33)38-19(28)8-5-12-3-7-16(17(10-12)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=C(C[C@H](OC(=O)\C=C\C2=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)C=C1
- Structure
Structure for 3,3'-Dimethoxyrosmarinic acid-4-glucuronide
Calculated Properties
- Solubility (ALOGPS)
- 2.42e-01 g/l
- LogS (ALOGPS)
- -3.37
- LogP (ALOGPS)
- 1.56
- Hydrogen Acceptors
- 13
- Hydrogen Donors
- 6
- Rotatable Bond Count
- 12
- Polar Surface Area
- 218.73999999999998
- Refractivity
- 131.92649999999998
- Polarizability
- 54.06169110008062
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.6868279760638365
- pKa (strongest acidic)
- 2.8597672452123315
- 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
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Rosemary tea (poly)phenols | Polyphenols | Not specified | Not specified | Show Food Phytochemical |
| Rosmarinic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
|
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Rosmarinic acid | Common oregano | Herbs and Spices | Publications | Show | |
| Rosmarinic acid | Common sage | Herbs and Spices | Publications | Show | |
| Rosmarinic acid | Common thyme | Herbs and Spices | Publications | Show | |
| Rosmarinic acid | Mint | Herbs and Spices | Publications | Show | |
| Rosmarinic acid | Peppermint | Herbs and Spices | Publications | Show | |
| Rosmarinic acid | Rosemary | Herbs and Spices | Publications | Show | |
| Rosmarinic acid | Sweet basil | Herbs and Spices | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Rosemary tea (poly)phenols | 3,3'-Dimethoxyrosmarinic acid-4-glucuronide | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C26H28O14 | 564.147905582 | Detailed Intervention Studies | |||
| Rosmarinic acid | 3,3'-Dimethoxyrosmarinic acid-4-glucuronide | human | plasma, urine | host metabolism | 1h-3h | 50-200 nmol/L | <1% | C26H28O14 | 564.147905582 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|