Cyanidin 3,5-O-diglucoside
precursor
Showing entry for Cyanidin 3,5-O-diglucoside
Identification
- PhytoHub ID
- PHUB000498
- Name
- Cyanidin 3,5-O-diglucoside
- Systematic Name
- Not Available
- Synonyms
- Cyanidin 3-O-glucoside-5-O-glucoside
- Cyanin
- CAS Number
- 20905-74-2
- Average Mass
- 611.528
- Monoisotopic Mass
- 611.160661338
- Chemical Formula
- C27H31O16
- IUPAC Name
- 2-(3,4-dihydroxyphenyl)-7-hydroxy-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
- InChI Key
- RDFLLVCQYHQOBU-PKICTZKZSA-O
- InChI Identifier
InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18+,19-,20+,21+,22-,23-,24+,26-,27+/m1/s1
- SMILES
OC[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C=C(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=[O+]3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
- Structure
Structure for Cyanidin 3,5-O-diglucoside
Calculated Properties
- Solubility (ALOGPS)
- 1.34e+00 g/l
- LogS (ALOGPS)
- -2.68
- LogP (ALOGPS)
- -0.18
- Hydrogen Acceptors
- 16
- Hydrogen Donors
- 11
- Rotatable Bond Count
- 7
- Polar Surface Area
- 272.59
- Refractivity
- 148.4019
- Polarizability
- 58.30673748950225
- Formal Charge
- 1
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.648395411034516
- pKa (strongest acidic)
- 6.648193800752229
- Number of Rings
- 5
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Anthocyanins
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| PR040238 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, [M-2H]- | View Spectra |
| PR040239 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, [M-2H+H2O]- | View Spectra |
| PR040240 | MassBank | LC-ESI-QTOF Spectrum - 30 V, [M-2H]- | View Spectra |
| PR040241 | MassBank | LC-ESI-QTOF Spectrum - 30 V, [M-2H+H2O]- | View Spectra |
| PR040242 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, [M]+ | View Spectra |
| PR040243 | MassBank | LC-ESI-QTOF Spectrum - 30 V, [M]+ | View Spectra |
| PR100342 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PR100786 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Elderberry | Fruit, Berries | Publications | Show | |
| Pomegranate juice | Beverages, Non-alcoholic | 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 3,5-O-diglucoside | Cyanidin 3,5-O-diglucoside | human | urine | unchanged | No data | No data | <1% | C27H31O16 | 611.160661338 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value | |||
|---|---|---|---|---|---|---|
| Cyanidin 3,5-O-diglucoside | Cyanidin 3,5-O-diglucoside | Age | Not studied | |||
| Cyanidin 3,5-O-diglucoside | Cyanidin 3,5-O-diglucoside | Bmi | Not studied | |||
| Cyanidin 3,5-O-diglucoside | Cyanidin 3,5-O-diglucoside | Ethnicity | Not studied | |||
| Cyanidin 3,5-O-diglucoside | Cyanidin 3,5-O-diglucoside | Genotype | Not studied | |||
| Cyanidin 3,5-O-diglucoside | Cyanidin 3,5-O-diglucoside | Health_status | Not studied | |||
| Cyanidin 3,5-O-diglucoside | Cyanidin 3,5-O-diglucoside | Microbiota | Not studied | |||
| Cyanidin 3,5-O-diglucoside | Cyanidin 3,5-O-diglucoside | Sex | Not studied | |||
| Cyanidin 3,5-O-diglucoside | Cyanidin 3,5-O-diglucoside | Smoking | Not studied |