Cyanidin 3-O-galactoside
precursor
Showing entry for Cyanidin 3-O-galactoside
Identification
- PhytoHub ID
- PHUB000502
- Name
- Cyanidin 3-O-galactoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 449.387
- Monoisotopic Mass
- 449.107837916
- Chemical Formula
- C21H21O11
- IUPAC Name
- 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
- InChI Key
- RKWHWFONKJEUEF-KKKDIUQISA-O
- InChI Identifier
InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m0/s1
- SMILES
OC[C@@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)[C@@H](O)[C@H](O)[C@@H]1O
- Structure
Structure for Cyanidin 3-O-galactoside
Calculated Properties
- Solubility (ALOGPS)
- 6.04e-01 g/l
- LogS (ALOGPS)
- -2.90
- LogP (ALOGPS)
- 0.98
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 4
- Polar Surface Area
- 193.44
- Refractivity
- 116.25749999999998
- Polarizability
- 43.09975943239674
- Formal Charge
- 1
- Physiological Charge
- -1
- pKa (strongest basic)
- -2.9810923799280262
- pKa (strongest acidic)
- 6.388329617449456
- 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 Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| PR040244 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, [M-2H]- | View Spectra |
| PR040245 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, [M-2H+H2O]- | View Spectra |
| PR040246 | MassBank | LC-ESI-QTOF Spectrum - 30 V, [M-2H]- | View Spectra |
| PR040247 | MassBank | LC-ESI-QTOF Spectrum - 30 V, [M-2H+H2O]- | View Spectra |
| PR040248 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, [M]+ | View Spectra |
| PR040249 | MassBank | LC-ESI-QTOF Spectrum - 30 V, [M]+ | View Spectra |
| PR040250 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, [M-2H]- | View Spectra |
| PR040251 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, [M-2H+H2O]- | View Spectra |
| PR040252 | MassBank | LC-ESI-QTOF Spectrum - 30 V, [M-2H]- | View Spectra |
| PR040253 | MassBank | LC-ESI-QTOF Spectrum - 30 V, [M-2H+H2O]- | View Spectra |
| PR040254 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, [M]+ | View Spectra |
| PR040255 | MassBank | LC-ESI-QTOF Spectrum - 30 V, [M]+ | View Spectra |
| PR100343 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PR100344 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PR100787 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PR100788 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| American cranberry | Fruit, Berries | Publications | Show | |
| Apple | Fruit, Pomes | Publications | Show | |
| Cranberry juice | Beverages, Non-alcoholic | Publications | Show | |
| Strawberry | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Cyanidin-3-O-galactoside | Cyanidin 3-O-galactoside | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C21H21O11 | 449.107837916 | Detailed Intervention Studies |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|