precursor

Showing entry for Cyanidin 3-O-xylosyl-rutinoside

Identification

PhytoHub ID
PHUB001611
Name
Cyanidin 3-O-xylosyl-rutinoside
Systematic Name
Not Available
Synonyms
  • Cyanidin 3-(2G-xylosylrutinoside)
CAS Number
Not Available
Average Mass
727.644
Monoisotopic Mass
727.208005456
Chemical Formula
C32H39O19
IUPAC Name
3-[(4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium
InChI Key
ZSWXIMXLLJRVFT-UHFFFAOYSA-O
InChI Identifier
InChI=1S/C32H38O19/c1-10-21(38)24(41)27(44)30(47-10)46-9-20-23(40)25(42)29(51-31-26(43)22(39)17(37)8-45-31)32(50-20)49-19-7-13-15(35)5-12(33)6-18(13)48-28(19)11-2-3-14(34)16(36)4-11/h2-7,10,17,20-27,29-32,37-44H,8-9H2,1H3,(H3-,33,34,35,36)/p+1
SMILES
CC1OC(OCC2OC(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.74e+00 g/l
LogS (ALOGPS)
-2.45
LogP (ALOGPS)
0.10
Hydrogen Acceptors
19
Hydrogen Donors
12
Rotatable Bond Count
8
Polar Surface Area
311.28
Refractivity
173.57790000000006
Polarizability
69.77246023220964
Formal Charge
1
Physiological Charge
-1
pKa (strongest basic)
-3.676496932449043
pKa (strongest acidic)
6.388326302917651
Number of Rings
6
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
RedcurrantFruit, Berries PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Cyanidin 3-O-xylosyl-rutinoside Cyanidin 3-O-xylosyl-rutinosidehumanplasma, urineunchanged1h-3h<20 nmol/L<1%C32H39O19727.208005456 Detailed Intervention Studies Publications
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