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

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 Online Resources

Record IDSourceDescriptionView
PR040005MassBankLC-ESI-QTOF Spectrum - 30 eV, [M]+View Spectra
PR040006MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 eV, [M]+View Spectra
PS039601ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS039602ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS039606ReSpectN/A Spectrum - 60, [M+H]+View Spectra

Food Sources

NameGroup
AcerolaFruit, Tropical fruits PublicationsShow
AppleFruit, Pomes PublicationsShow
BilberryFruit, Berries PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Cyanidin CyanidinhumanurineunchangedNo dataNo data<1%C15H11O6287.055014494 Detailed Intervention Studies Publications
Cyanidin 3-(1-Carboxy-4-hydroxyphenyl)beta-D-glucuronic acidNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC13H14O10330.058696651 Publications
Cyanidin 4-(1-Carboxy-3-hydroxyphenyl)beta-D-glucuronic acidNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC13H14O10330.058696651 Publications
Cyanidin 4-(1-Carboxyphenyl)beta-D-glucuronic acidNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC13H14O9314.063782031 Publications
Cyanidin Cyanidin glucuronidehumanplasma, urinehost metabolism1h-3h<20 nmol/L<1%C22H21O12477.4019678 Detailed Intervention Studies Publications
Cyanidin Methylcyanidin glucuronidehumanserum, urinehost metabolism1h-3h50-200 nmol/L<1%C23H23O12491.4289566 Detailed Intervention Studies Publications
Cyanidin Cyanidin-diglucuronideNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot Available Detailed Intervention Studies
Cyanidin Cyanidin-3-glucoside-disulfateNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot Available Detailed Intervention Studies
Cyanidin Cyanidin-3-glucoside-sulfatehumanplasmahost metabolism1h-3h50-200 nmol/LNot Available Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Cyanidin CyanidinAgeNo effect
Cyanidin CyanidinBmiNo effect
Cyanidin CyanidinEthnicityNo effect
Cyanidin CyanidinGenotypeNo effect
Cyanidin CyanidinHealth_statusNo effect
Cyanidin CyanidinMicrobiotaNo effect
Cyanidin CyanidinSexNo effect
Cyanidin CyanidinSmokingNo effect
Cyanidin Cyanidin glucuronideAgeNot studied
Cyanidin Cyanidin glucuronideBmiEffect, continuous Publications
Cyanidin Cyanidin glucuronideEthnicityNot studied
Cyanidin Cyanidin glucuronideGenotypeNot studied
Cyanidin Cyanidin glucuronideHealth_statusNot studied
Cyanidin Cyanidin glucuronideMicrobiotaNot studied
Cyanidin Cyanidin glucuronideSexNot studied
Cyanidin Cyanidin glucuronideSmokingNot studied
Cyanidin Methylcyanidin glucuronideAgeNot studied
Cyanidin Methylcyanidin glucuronideBmiEffect, continuous Publications
Cyanidin Methylcyanidin glucuronideEthnicityNot studied
Cyanidin Methylcyanidin glucuronideGenotypeNot studied
Cyanidin Methylcyanidin glucuronideHealth_statusNot studied
Cyanidin Methylcyanidin glucuronideMicrobiotaNot studied
Cyanidin Methylcyanidin glucuronideSexNot studied
Cyanidin Methylcyanidin glucuronideSmokingNot studied
Cyanidin Cyanidin-3-glucoside-sulfateAgeNot studied
Cyanidin Cyanidin-3-glucoside-sulfateBmiEffect, continuous Publications
Cyanidin Cyanidin-3-glucoside-sulfateEthnicityNot studied
Cyanidin Cyanidin-3-glucoside-sulfateGenotypeNot studied
Cyanidin Cyanidin-3-glucoside-sulfateHealth_statusNot studied
Cyanidin Cyanidin-3-glucoside-sulfateMicrobiotaNot studied
Cyanidin Cyanidin-3-glucoside-sulfateSexNot studied
Cyanidin Cyanidin-3-glucoside-sulfateSmokingNot studied
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