4-Methoxyrosmarinic acid
Showing entry for 4-Methoxyrosmarinic acid
Identification
- PhytoHub ID
- PHUB002739
- Name
- 4-Methoxyrosmarinic acid
- Systematic Name
- 4-Methoxyrosmarinic acid
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 374.345
- Monoisotopic Mass
- 374.10016754
- Chemical Formula
- C19H18O8
- IUPAC Name
- (2S)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}propanoic acid
- InChI Key
- JQXGDEIJPJRLRQ-PFWMLDTASA-N
- InChI Identifier
InChI=1S/C19H18O8/c1-26-16-6-3-11(8-15(16)22)4-7-18(23)27-17(19(24)25)10-12-2-5-13(20)14(21)9-12/h2-9,17,20-22H,10H2,1H3,(H,24,25)/b7-4+/t17-/m0/s1
- SMILES
COC1=C(O)C=C(\C=C\C(=O)O[C@@H](CC2=CC(O)=C(O)C=C2)C(O)=O)C=C1
- Structure
Structure for 4-Methoxyrosmarinic acid
Calculated Properties
- Solubility (ALOGPS)
- 1.89e-02 g/l
- LogS (ALOGPS)
- -4.30
- LogP (ALOGPS)
- 2.95
- Hydrogen Acceptors
- 7
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 8
- Polar Surface Area
- 133.52
- Refractivity
- 95.4324
- Polarizability
- 36.48123714847439
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.884924011853442
- pKa (strongest acidic)
- 3.1255570433793
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
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