3'-Methoxy-(+)-catechin
Showing entry for 3'-Methoxy-(+)-catechin
Identification
- PhytoHub ID
- PHUB002215
- Name
- 3'-Methoxy-(+)-catechin
- Systematic Name
- 3'-Methoxy-(+)-catechin
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 304.298
- Monoisotopic Mass
- 304.094688235
- Chemical Formula
- C16H16O6
- IUPAC Name
- Not Available
- InChI Key
- NJHJXXLBWQXMRO-XJKSGUPXSA-N
- InChI Identifier
InChI=1S/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16+/m0/s1
- SMILES
COC1=CC(=CC=C1O)[C@H]1OC2=C(C[C@@H]1O)C(O)=CC(O)=C2
- Structure
Structure for 3'-Methoxy-(+)-catechin
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 2
- Polar Surface Area
- 99.38000000000001
- Refractivity
- 78.482
- Polarizability
- 30.62394172675843
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- -3.2899991857638278
- pKa (strongest acidic)
- 9.307243628972145
- Number of Rings
- Not Available
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Flavonoid metabolites
- Sub-class
- Flavan-3-ols (parent and host metabolites)
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| (+)-Catechin | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| (+)-Epicatechin | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
Spectra from Phytohub
| Spectrum Type | Instrument Type | Technology | Ion Mode | Collision Energy | View | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Positive | Not Available | View Spectrum | |
| Predicted GC-MS | GC-MS | Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: COC1=CC([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C) | Positive | Not Available | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 40V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 40V | View Spectrum |
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| (+)-Catechin | 3'-Methoxy-(+)-catechin | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C16H16O6 | 304.094688235 | Detailed Intervention Studies | |||
| (+)-Epicatechin | 3'-Methoxy-(+)-catechin | human | urine | host metabolism | Not Available | Not Available | <1% | C16H16O6 | 304.094688235 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|