precursor metabolite

Showing entry for Methylcyanidin 3-O-glucoside

Identification

PhytoHub ID
PHUB002697
Name
Methylcyanidin 3-O-glucoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
463.414
Monoisotopic Mass
463.123487981
Chemical Formula
C22H23O11
IUPAC Name
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
InChI Key
ZZWPMFROUHHAKY-JCCRHKSSNA-O
InChI Identifier
InChI=1/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22?/s2
SMILES
[H][C@]1(CO)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.18e-01 g/l
LogS (ALOGPS)
-3.08
LogP (ALOGPS)
1.18
Hydrogen Acceptors
11
Hydrogen Donors
7
Rotatable Bond Count
5
Polar Surface Area
182.44
Refractivity
120.73979999999997
Polarizability
44.38788116677597
Formal Charge
1
Physiological Charge
-1
pKa (strongest basic)
-2.9810923799280262
pKa (strongest acidic)
6.395525209261993
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Anthocyanins

Taxonomy as Metabolite

Metabolite Family
(Poly)phenol metabolites
Metabolite Class
Flavonoid metabolites
Metabolite 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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