Peonidin 3-O-glucoside
precursor
Showing entry for Peonidin 3-O-glucoside
Identification
- PhytoHub ID
- PHUB001653
- Name
- Peonidin 3-O-glucoside
- Systematic Name
- Not Available
- Synonyms
- 3,4',5,7-Tetrahydroxy-3'-methoxyflavylium(1+); 3-O-β-D-Glucopyranoside
- 3'-Methylcyanidin 3-glucoside
- 3'-O-methylcyanidin 3-O-β-D-glucoside
- 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenium-3-yl β-D-glucopyranoside
- Oxycoccicyanin
- Peonidin 3-glucoside
- peonidin 3-O-β-D-glucoside
- CAS Number
- 68795-37-9
- Average Mass
- 463.414
- Monoisotopic Mass
- 463.123487981
- Chemical Formula
- C22H23O11
- IUPAC Name
- 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
- InChI Key
- ZZWPMFROUHHAKY-OUUKCGNVSA-O
- InChI Identifier
InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(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-/m1/s1
- SMILES
COC1=C(O)C=CC(=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
Structure for Peonidin 3-O-glucoside
Calculated Properties
- Solubility (ALOGPS)
- 4.18e-01 g/l
- LogS (ALOGPS)
- -3.08
- LogP (ALOGPS)
- 1.18
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 5
- Polar Surface Area
- 182.44
- Refractivity
- 120.73979999999999
- Polarizability
- 44.84038406710795
- Formal Charge
- 1
- Physiological Charge
- -1
- pKa (strongest basic)
- -2.9810923799280262
- pKa (strongest acidic)
- 6.395525209261993
- 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
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Flavonoid glycosides
- Direct Parent Name
- Anthocyanidin-3-O-glycosides
- Alternative Parent Names
- ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-O-methylated flavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Alkyl aryl ethers", "Anisoles", "Anthocyanidins", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "O-glycosyl compounds", "Organic cations", "Oxacyclic compounds", "Oxanes", "Phenoxy compounds", "Polyols", "Primary alcohols", "Secondary alcohols"]
- External Descriptor Annotations
- ["anthocyanin cation", "beta-D-glucoside", "monosaccharide derivative"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3p-methoxyflavonoid-skeleton", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Alkyl aryl ether", "Anisole", "Anthocyanidin", "Anthocyanidin-3-o-glycoside", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Ether", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydroxyflavonoid", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic cation", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenoxy compound", "Polyol", "Primary alcohol", "Secondary alcohol"]
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| American cranberry | Fruit, Berries | Publications | Show | |
| Cranberry | Fruit, Berries | Publications | Show | |
| Sweet cherry | Fruit, Drupes | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available