Showing entry for Isopeonidin 3-glucoside
Identification
- PhytoHub ID
- PHUB001274
- Name
- Isopeonidin 3-glucoside
- Synonyms
- 4'-Methylcyanidin 3-glucoside
- CAS Number
- Not Available
- Average Mass
- 463.414
- Monoisotopic Mass
- 463.123487981
- Chemical Formula
- C22H23O11
- IUPAC Name
- 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
- InChI Key
- CNTWHHYMFNSRNJ-OTVISBKVSA-O
- InChI Identifier
InChI=1S/C22H22O11/c1-30-14-3-2-9(4-13(14)26)21-16(7-11-12(25)5-10(24)6-15(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m0/s1
- SMILES
COC1=C(O)C=C(C=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 4.29e-01 g/l
- LogS (ALOGPS)
- -3.07
- LogP (ALOGPS)
- 1.19
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 5
- Polar Surface Area
- 182.43999999999997
- Refractivity
- 120.7398
- Polarizability
- 45.00611341014117
- Formal Charge
- 1
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.9810923799280262
- pKa (strongest acidic)
- 6.399039990648554
External Links
No external links
Precursor Taxonomy
Precursor | Family | Class | Sub-class | |
---|---|---|---|---|
Cyanidin 3-O-glucoside | Polyphenols | Flavonoids | Anthocyanins | Show Precursor |
Spectra
No spectra information available
Food Sources
Precursor | Food Source | Food Source Group | |||
---|---|---|---|---|---|
Cyanidin 3-O-glucoside | Blackberry | Fruit, Berries | Publications | Show | |
Cyanidin 3-O-glucoside | Lettuce | Vegetables, Leaf vegetables | Publications | Show | |
Cyanidin 3-O-glucoside | Olive, black | Fruit, Drupes | Publications | Show | |
Cyanidin 3-O-glucoside | Pomegranate juice | Beverages, Non-alcoholic | Publications | Show | |
Cyanidin 3-O-glucoside | Strawberry | Fruit, Berries | Publications | Show | |
Cyanidin 3-O-glucoside | Sweet cherry | Fruit, Drupes | Publications | Show |
Metabolism
Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
---|---|---|---|---|---|---|---|---|
Cyanidin 3-O-glucoside | Isopeonidin 3-glucoside | pig | urine | C22H23O11 | 463.123487981 | Publications |