Pelargonidin
precursor
Showing entry for Pelargonidin
Identification
- PhytoHub ID
- PHUB000505
- Name
- Pelargonidin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 271.247
- Monoisotopic Mass
- 271.060099874
- Chemical Formula
- C15H11O5
- IUPAC Name
- 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium
- InChI Key
- XVFMGWDSJLBXDZ-UHFFFAOYSA-O
- InChI Identifier
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H,(H3-,16,17,18,19)/p+1
- SMILES
OC1=CC=C(C=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O
- Structure
Structure for Pelargonidin
Calculated Properties
- Solubility (ALOGPS)
- 3.10e-02 g/l
- LogS (ALOGPS)
- -4.00
- LogP (ALOGPS)
- 2.94
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 1
- Polar Surface Area
- 94.06000000000002
- Refractivity
- 82.1322
- Polarizability
- 27.16216382617791
- Formal Charge
- 1
- Physiological Charge
- -1
- pKa (strongest basic)
- -5.5801848584759615
- pKa (strongest acidic)
- 6.0316862465563394
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
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
- Hydroxyflavonoids
- Direct Parent Name
- 7-hydroxyflavonoids
- Alternative Parent Names
- ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "Anthocyanidins", "Benzene and substituted derivatives", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic cations", "Oxacyclic compounds", "Polyols"]
- External Descriptor Annotations
- ["Anthocyanidins", "Anthocyanidins and anthocyanins", "anthocyanidin cation"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Anthocyanidin", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Heteroaromatic compound", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic cation", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Polyol"]
Spectra from Phytohub
Food Sources
Role as Biomarker of intake
No roles as Biomarker of intake found