Malvidin glucuronide
Showing entry for Malvidin glucuronide
Identification
- PhytoHub ID
- PHUB002361
- Name
- Malvidin glucuronide
- Systematic Name
- (2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
- Synonyms
- 3',5'-Dimethoxy-3,4',5,7-tetrahydroxyflavylium acid anion glucuronide
- Malvidin-3-beta-Glucuronide
- CAS Number
- Not Available
- Average Mass
- 507.423
- Monoisotopic Mass
- 507.113317221
- Chemical Formula
- C23H23O13
- IUPAC Name
- 3-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1lambda4-chromen-1-ylium
- InChI Key
- UYZBTMBWXANOMA-VLXBDIDVSA-O
- InChI Identifier
InChI=1S/C23H22O13/c1-32-13-3-8(4-14(33-2)16(13)26)20-15(7-10-11(25)5-9(24)6-12(10)34-20)35-23-19(29)17(27)18(28)21(36-23)22(30)31/h3-7,17-19,21,23,27-29H,1-2H3,(H3-,24,25,26,30,31)/p+1/t17-,18-,19+,21-,23+/m0/s1
- SMILES
[H][C@@]1(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(OC)=C(O)C(OC)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
- Structure
Structure for Malvidin glucuronide
Calculated Properties
- Solubility (ALOGPS)
- 4.66e-01 g/l
- LogS (ALOGPS)
- -3.07
- LogP (ALOGPS)
- 1.21
- Hydrogen Acceptors
- 13
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 6
- Polar Surface Area
- 208.73999999999995
- Refractivity
- 127.0704
- Polarizability
- 47.83562482391643
- Formal Charge
- 1
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.686830652048678
- pKa (strongest acidic)
- 3.2870431440665975
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
- PubChem
- 132575728
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Flavonoid metabolites
- Sub-class
- Anthocyanidins (parent and host metabolites)
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Malvidin | Polyphenols | Flavonoids | Anthocyanins | Show Food Phytochemical |
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
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Malvidin | Malvidin glucuronide | human | plasma, urine | host metabolism | 1h-3h | <20 nmol/L | <1% | C23H23O13 | 507.113317221 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value | |||
|---|---|---|---|---|---|---|
| Malvidin | Malvidin glucuronide | Age | Not studied | |||
| Malvidin | Malvidin glucuronide | Bmi | Not studied | |||
| Malvidin | Malvidin glucuronide | Ethnicity | Not studied | |||
| Malvidin | Malvidin glucuronide | Genotype | Not studied | |||
| Malvidin | Malvidin glucuronide | Health_status | Not studied | |||
| Malvidin | Malvidin glucuronide | Microbiota | Not studied | |||
| Malvidin | Malvidin glucuronide | Sex | Not studied | |||
| Malvidin | Malvidin glucuronide | Smoking | Not studied |