precursor

Showing entry for Cyanidin 3-O-(6''-p-coumaroyl-glucoside)

Identification

PhytoHub ID
PHUB001604
Name
Cyanidin 3-O-(6''-p-coumaroyl-glucoside)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
595.532
Monoisotopic Mass
595.14461735
Chemical Formula
C30H27O13
IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
InChI Key
QAOBEOXFSUJDJL-UHFFFAOYSA-O
InChI Identifier
InChI=1S/C30H26O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-26(37)27(38)28(39)30(43-24)42-23-12-18-20(34)10-17(32)11-22(18)41-29(23)15-4-7-19(33)21(35)9-15/h1-12,24,26-28,30,37-39H,13H2,(H4-,31,32,33,34,35,36)/p+1
SMILES
OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.99e-02 g/l
LogS (ALOGPS)
-4.02
LogP (ALOGPS)
3.23
Hydrogen Acceptors
12
Hydrogen Donors
8
Rotatable Bond Count
8
Polar Surface Area
219.73999999999998
Refractivity
157.80610000000001
Polarizability
58.38573170776647
Formal Charge
1
Physiological Charge
-1
pKa (strongest basic)
-3.6491103548953903
pKa (strongest acidic)
6.387905724304622
Number of Rings
5
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Anthocyanins

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

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

Back