precursor

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

Identification

PhytoHub ID
PHUB001601
Name
Cyanidin 3-O-(6''-dioxalyl-glucoside)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
592.418
Monoisotopic Mass
592.070049184
Chemical Formula
C25H20O17
IUPAC Name
3-({6-[({2-[(carboxylatocarbonyl)oxy]-2-oxoacetyl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium
InChI Key
NVVPFBWPZCYUJK-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C25H20O17/c26-9-4-12(28)10-6-15(20(39-14(10)5-9)8-1-2-11(27)13(29)3-8)40-25-19(32)18(31)17(30)16(41-25)7-38-23(36)24(37)42-22(35)21(33)34/h1-6,16-19,25,30-32H,7H2,(H4-,26,27,28,29,33,34,36,37)
SMILES
OC1C(O)C(COC(=O)C(=O)OC(=O)C([O-])=O)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.59e-01 g/l
LogS (ALOGPS)
-3.40
LogP (ALOGPS)
2.22
Hydrogen Acceptors
15
Hydrogen Donors
7
Rotatable Bond Count
10
Polar Surface Area
283.00999999999993
Refractivity
149.27420000000004
Polarizability
52.58922682208875
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.649112314374945
pKa (strongest acidic)
1.5789343248527037
Number of Rings
4
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

NameGroup
BlackberryFruit, Berries PublicationsShow

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