Delphinidin
precursor
Showing entry for Delphinidin
Identification
- PhytoHub ID
- PHUB001418
- Name
- Delphinidin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 303.245
- Monoisotopic Mass
- 303.049929114
- Chemical Formula
- C15H11O7
- IUPAC Name
- 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium
- InChI Key
- JKHRCGUTYDNCLE-UHFFFAOYSA-O
- InChI Identifier
InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p+1
- SMILES
OC1=CC(O)=C2C=C(O)C(=[O+]C2=C1)C1=CC(O)=C(O)C(O)=C1
- Structure
Structure for Delphinidin
Calculated Properties
- Solubility (ALOGPS)
- 7.08e-02 g/l
- LogS (ALOGPS)
- -3.68
- LogP (ALOGPS)
- 2.07
- Hydrogen Acceptors
- 7
- Hydrogen Donors
- 6
- Rotatable Bond Count
- 1
- Polar Surface Area
- 134.52
- Refractivity
- 86.094
- Polarizability
- 29.02372974263152
- Formal Charge
- 1
- Physiological Charge
- -2
- pKa (strongest basic)
- -5.8714417625155875
- pKa (strongest acidic)
- 5.982811040304167
- Number of Rings
- 3
- Rule of Five
- No
- 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", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "Anthocyanidins", "Benzene and substituted derivatives", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic cations", "Oxacyclic compounds", "Polyols", "Pyrogallols and derivatives"]
- External Descriptor Annotations
- ["Anthocyanidins", "anthocyanidin cation"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "3-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Anthocyanidin", "Aromatic heteropolycyclic compound", "Benzenetriol", "Benzenoid", "Benzopyran", "Heteroaromatic compound", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic cation", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Polyol", "Pyrogallol derivative"]
Spectra from Phytohub
Food Sources
Role as Biomarker of intake
No roles as Biomarker of intake found