Petunidin 3-O-arabinoside
precursor
Showing entry for Petunidin 3-O-arabinoside
Identification
- PhytoHub ID
- PHUB001659
- Name
- Petunidin 3-O-arabinoside
- Systematic Name
- Not Available
- Synonyms
- (2S,3R,4S,5S)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxyoxane-3,4,5-tri
- Petunidin 3-arabinoside
- CAS Number
- 679429-94-8
- Average Mass
- 449.387
- Monoisotopic Mass
- 449.107837916
- Chemical Formula
- C21H21O11
- IUPAC Name
- 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-1lambda4-chromen-1-ylium
- InChI Key
- XYWFSSFJPFAYCA-JRJNMRRASA-O
- InChI Identifier
InChI=1S/C21H20O11/c1-29-15-3-8(2-12(24)17(15)26)20-16(32-21-19(28)18(27)13(25)7-30-21)6-10-11(23)4-9(22)5-14(10)31-20/h2-6,13,18-19,21,25,27-28H,7H2,1H3,(H3-,22,23,24,26)/p+1/t13-,18-,19-,21-/m1/s1
- SMILES
[H][C@@]1(O)CO[C@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(OC)=C2)[C@]([H])(O)[C@]1([H])O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 3.38e-01 g/l
- LogS (ALOGPS)
- -3.16
- LogP (ALOGPS)
- 1.42
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 4
- Polar Surface Area
- 182.43999999999997
- Refractivity
- 116.7582
- Polarizability
- 43.40009139630338
- Formal Charge
- 1
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.5265985690834403
- pKa (strongest acidic)
- 6.394362066685298
- 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
- Flavonoid-3-O-glycosides
- Alternative Parent Names
- ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-O-methylated flavonoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Alkyl aryl ethers", "Anisoles", "Anthocyanidins", "Catechols", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Monosaccharides", "O-glycosyl compounds", "Organic cations", "Oxacyclic compounds", "Oxanes", "Phenoxy compounds", "Polyols", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "3p-methoxyflavonoid-skeleton", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Alkyl aryl ether", "Anisole", "Anthocyanidin", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Catechol", "Ether", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "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", "Secondary alcohol"]
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
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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-arabinoside | Petunidin 3-O-arabinoside | human | plasma, urine | unchanged | 1h-3h | <20 nmol/L | <1% | C21H21O11 | 449.107837916 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value | |||
---|---|---|---|---|---|---|
Petunidin 3-O-arabinoside | Petunidin 3-O-arabinoside | Age | Not studied | |||
Petunidin 3-O-arabinoside | Petunidin 3-O-arabinoside | Bmi | Not studied | |||
Petunidin 3-O-arabinoside | Petunidin 3-O-arabinoside | Ethnicity | Not studied | |||
Petunidin 3-O-arabinoside | Petunidin 3-O-arabinoside | Genotype | Not studied | |||
Petunidin 3-O-arabinoside | Petunidin 3-O-arabinoside | Health_status | Not studied | |||
Petunidin 3-O-arabinoside | Petunidin 3-O-arabinoside | Microbiota | Not studied | |||
Petunidin 3-O-arabinoside | Petunidin 3-O-arabinoside | Sex | Not studied | |||
Petunidin 3-O-arabinoside | Petunidin 3-O-arabinoside | Smoking | Not studied |