metabolite

Showing entry for 4'-Methoxycyanidin

Identification

PhytoHub ID
PHUB002695
Name
4'-Methoxycyanidin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
301.273
Monoisotopic Mass
301.070664559
Chemical Formula
C16H13O6
IUPAC Name
3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1lambda4-chromen-1-ylium
InChI Key
WWYPDVCAOKXSSR-UHFFFAOYSA-O
InChI Identifier
InChI=1S/C16H12O6/c1-21-14-3-2-8(4-12(14)19)16-13(20)7-10-11(18)5-9(17)6-15(10)22-16/h2-7H,1H3,(H3-,17,18,19,20)/p+1
SMILES
COC1=C(O)C=C(C=C1)C1=C(O)C=C2C(O)=CC(O)=CC2=[O+]1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.49e-02 g/l
LogS (ALOGPS)
-4.13
LogP (ALOGPS)
1.92
Hydrogen Acceptors
6
Hydrogen Donors
4
Rotatable Bond Count
2
Polar Surface Area
103.29
Refractivity
88.59539999999998
Polarizability
30.216997626883558
Formal Charge
1
Physiological Charge
-1
pKa (strongest basic)
-4.911088088125941
pKa (strongest acidic)
6.012970950722837
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Flavonoid metabolites
Sub-class
Anthocyanidins (parent and host metabolites)

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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