Petunidin
precursor
Showing entry for Petunidin
Identification
- PhytoHub ID
- PHUB001419
- Name
- Petunidin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 317.272
- Monoisotopic Mass
- 317.065579179
- Chemical Formula
- C16H13O7
- IUPAC Name
- 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-1lambda4-chromen-1-ylium
- InChI Key
- AFOLOMGWVXKIQL-UHFFFAOYSA-O
- InChI Identifier
InChI=1S/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1
- SMILES
COC1=CC(=CC(O)=C1O)C1=[O+]C2=C(C=C1O)C(O)=CC(O)=C2
- Structure
Structure for Petunidin
Calculated Properties
- Solubility (ALOGPS)
- 4.16e-02 g/l
- LogS (ALOGPS)
- -3.93
- LogP (ALOGPS)
- 2.43
- Hydrogen Acceptors
- 7
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 2
- Polar Surface Area
- 123.52000000000002
- Refractivity
- 90.57629999999999
- Polarizability
- 31.090751031128157
- Formal Charge
- 1
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.912946742864687
- pKa (strongest acidic)
- 5.993087935324707
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 75318
- PubChem
- 441774
- MetaboLights
- MTBLC75318
- Phenol-Explorer
- 30
- PeakForestCompound
- 000867
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Anthocyanins
Taxonomy as Metabolite
- Metabolite Family
- (Poly)phenol metabolites
- Metabolite Class
- Flavonoid metabolites
- Metabolite Sub-class
- Anthocyanidins (parent and host metabolites)
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Petunidin | Polyphenols | Flavonoids | Anthocyanins | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- O-methylated flavonoids
- Direct Parent Name
- 3'-O-methylated flavonoids
- Alternative Parent Names
- ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Alkyl aryl ethers", "Anisoles", "Anthocyanidins", "Catechols", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Organic cations", "Oxacyclic compounds", "Phenoxy compounds", "Polyols"]
- External Descriptor Annotations
- ["Anthocyanidins", "anthocyanidin cation"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "3-hydroxyflavonoid", "3p-methoxyflavonoid-skeleton", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Alkyl aryl ether", "Anisole", "Anthocyanidin", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Catechol", "Ether", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic cation", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Phenol ether", "Phenoxy compound", "Polyol"]
Spectra from Online Resources
No spectra information available
Food Sources
Food Sources of its Food Phytochemical(s)
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 | Petunidin | human | urine | unchanged | No data | No data | <1% | C16H13O7 | 317.065579179 | Publications | |||
| Petunidin | Petunidin glucuronide | human | plasma, urine | host metabolism | 8h-12h | <20 nmol/L | Not Available | C22H21O13 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value | |||
|---|---|---|---|---|---|---|
| Petunidin | Petunidin | Age | No effect | |||
| Petunidin | Petunidin | Bmi | No effect | |||
| Petunidin | Petunidin | Ethnicity | No effect | |||
| Petunidin | Petunidin | Genotype | No effect | |||
| Petunidin | Petunidin | Health_status | No effect | |||
| Petunidin | Petunidin | Microbiota | No effect | |||
| Petunidin | Petunidin | Sex | No effect | |||
| Petunidin | Petunidin | Smoking | No effect | |||
| Petunidin | Petunidin glucuronide | Age | Not studied | |||
| Petunidin | Petunidin glucuronide | Bmi | Not studied | |||
| Petunidin | Petunidin glucuronide | Ethnicity | Not studied | |||
| Petunidin | Petunidin glucuronide | Genotype | Not studied | |||
| Petunidin | Petunidin glucuronide | Health_status | Not studied | |||
| Petunidin | Petunidin glucuronide | Microbiota | Not studied | |||
| Petunidin | Petunidin glucuronide | Sex | Not studied | |||
| Petunidin | Petunidin glucuronide | Smoking | Not studied |