precursor

Showing entry for Cyanidin

Identification

PhytoHub ID
PHUB000483
Name
Cyanidin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
287.2442
Monoisotopic Mass
287.055563084
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=CC2=[O+]C(=C(O)C=C2C(O)=C1)C1=CC=C(O)C(O)=C1
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
4.89e-02 g/l
LogS (ALOGPS)
-3.82
LogP (ALOGPS)
1.85
Hydrogen Acceptors
5
Hydrogen Donors
5
Rotatable Bond Count
1
Polar Surface Area
114.29
Refractivity
74.1603
Polarizability
28.088202763192164
Formal Charge
1
Physiological Charge
0
pKa (strongest basic)
-2.910543538519334
pKa (strongest acidic)
6.469078880289808
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Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Anthocyanins

Spectra

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
AppleFruit, Pomes PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Cyanidin 3-(1-Carboxy-4-hydroxyphenyl)beta-D-glucuronic acidNot AvailableNot AvailableC13H14O10330.058696651 Publications
Cyanidin 4-(1-Carboxy-3-hydroxyphenyl)beta-D-glucuronic acidNot AvailableNot AvailableC13H14O10330.058696651 Publications
Cyanidin 4-(1-Carboxyphenyl)beta-D-glucuronic acidNot AvailableNot AvailableC13H14O9314.063782031 Publications
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