Petunidin 3-O-galactoside
precursor
Showing entry for Petunidin 3-O-galactoside
Identification
- PhytoHub ID
- PHUB001660
- Name
- Petunidin 3-O-galactoside
- Systematic Name
- Not Available
- Synonyms
- 2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5
- 3,3',4',5,7-Pentahydroxy-5'-methoxyflavylium(1+); 3-O-β-D-Galactopyranoside
- Petunidin 3-galactoside
- CAS Number
- 28500-02-9
- Average Mass
- 479.413
- Monoisotopic Mass
- 479.118402601
- Chemical Formula
- C22H23O12
- IUPAC Name
- 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
- InChI Key
- CCQDWIRWKWIUKK-UHFFFAOYSA-O
- InChI Identifier
InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1
- SMILES
COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=C1OC1OC(CO)C(O)C(O)C1O)C(O)=CC(O)=C2
- Structure
Structure for Petunidin 3-O-galactoside
Calculated Properties
- Solubility (ALOGPS)
- 5.57e-01 g/l
- LogS (ALOGPS)
- -2.97
- LogP (ALOGPS)
- 1.04
- Hydrogen Acceptors
- 12
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 5
- Polar Surface Area
- 202.67
- Refractivity
- 122.72070000000001
- Polarizability
- 45.58357833414132
- Formal Charge
- 1
- Physiological Charge
- -1
- pKa (strongest basic)
- -2.9810923799280262
- pKa (strongest acidic)
- 6.394358831401566
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Anthocyanins
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (69.764,0.021);(85.024,0.025);(139.038,0.021);(247.059,0.021);(302.038,0.025);(312.078,0.025);(317.064,0.256);(318.076,1.0);(324.056,0.025);(462.235,0.025) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Blueberry | Fruit, Berries | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Petunidin 3-O-galactoside | Petunidin 3-O-galactoside | human | plasma, urine | unchanged | 1h-3h | <20 nmol/L | <1% | C22H23O12 | 479.118402601 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value | |||
|---|---|---|---|---|---|---|
| Petunidin 3-O-galactoside | Petunidin 3-O-galactoside | Age | Not studied | |||
| Petunidin 3-O-galactoside | Petunidin 3-O-galactoside | Bmi | Not studied | |||
| Petunidin 3-O-galactoside | Petunidin 3-O-galactoside | Ethnicity | Not studied | |||
| Petunidin 3-O-galactoside | Petunidin 3-O-galactoside | Genotype | Not studied | |||
| Petunidin 3-O-galactoside | Petunidin 3-O-galactoside | Health_status | Not studied | |||
| Petunidin 3-O-galactoside | Petunidin 3-O-galactoside | Microbiota | Not studied | |||
| Petunidin 3-O-galactoside | Petunidin 3-O-galactoside | Sex | Not studied | |||
| Petunidin 3-O-galactoside | Petunidin 3-O-galactoside | Smoking | Not studied |