precursor

Showing entry for Cyanidin

Identification

PhytoHub ID
PHUB000483
Name
Cyanidin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
287.246
Monoisotopic Mass
287.055014494
Chemical Formula
C15H11O6
IUPAC Name
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-1lambda4-chromen-1-ylium
InChI Key
VEVZSMAEJFVWIL-UHFFFAOYSA-O
InChI Identifier
InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1
SMILES
OC1=CC(O)=C2C=C(O)C(=[O+]C2=C1)C1=CC(O)=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.89e-02 g/l
LogS (ALOGPS)
-3.82
LogP (ALOGPS)
2.41
Hydrogen Acceptors
6
Hydrogen Donors
5
Rotatable Bond Count
1
Polar Surface Area
114.29
Refractivity
84.1131
Polarizability
28.100296783256358
Formal Charge
1
Physiological Charge
-1
pKa (strongest basic)
-5.871469355134586
pKa (strongest acidic)
6.009911357059808
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", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "Anthocyanidins", "Benzene and substituted derivatives", "Catechols", "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", "3-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Anthocyanidin", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Catechol", "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

Metabolism

Inter-Individual Variations in Metabolism

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