PhytoHub: Showing entry for Cyanidin 3-O-glucosyl-rutinoside

Cyanidin 3-O-glucosyl-rutinoside

Identification

PhytoHub ID

PHUB001606

Name

Cyanidin 3-O-glucosyl-rutinoside

Systematic Name

Not Available

Synonyms

2-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[3,4,5-trihydroxy-
Cyanidin 3-(2G-glucosylrutinoside)

CAS Number

55028-57-4

Average Mass

757.67

Monoisotopic Mass

757.21857014

Chemical Formula

C₃₃H₄₁O₂₀

IUPAC Name

3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium

InChI Key

MSUVUDCULKNUJL-UHFFFAOYSA-O

InChI Identifier

InChI=1S/C33H40O20/c1-10-21(39)24(42)27(45)31(48-10)47-9-20-23(41)26(44)30(53-32-28(46)25(43)22(40)19(8-34)51-32)33(52-20)50-18-7-13-15(37)5-12(35)6-17(13)49-29(18)11-2-3-14(36)16(38)4-11/h2-7,10,19-28,30-34,39-46H,8-9H2,1H3,(H3-,35,36,37,38)/p+1

SMILES

CC1OC(OCC2OC(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 4.16e+00 g/l
LogS (ALOGPS): -2.28
LogP (ALOGPS): -0.05
Hydrogen Acceptors: 20
Hydrogen Donors: 13
Rotatable Bond Count: 9
Polar Surface Area: 331.51
Refractivity: 179.54040000000006
Polarizability: 72.47885106731817
Formal Charge: 1
Physiological Charge: -1
pKa (strongest basic): -3.6786228441183995
pKa (strongest acidic): 6.388326300212073
Number of Rings: 6
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: Yes

External Links

No external links

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Flavonoids
Sub-class: Anthocyanins

Spectra from Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Food Sources

	Name	Group
	Red raspberry	Fruit, Berries	Publications	Show
	Redcurrant	Fruit, Berries	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Cyanidin 3-O-glucosyl-rutinoside		Cyanidin 3-O-glucosyl-rutinoside	human	plasma, urine	unchanged	3h-5h	No data	<1%	C₃₃H₄₁O₂₀	757.21857014		Publications

Inter-Individual Variations in Metabolism

Food Phytochemical	Metabolite	Effect	Value
Cyanidin 3-O-glucosyl-rutinoside	Cyanidin 3-O-glucosyl-rutinoside	Age	Not studied
Cyanidin 3-O-glucosyl-rutinoside	Cyanidin 3-O-glucosyl-rutinoside	Bmi	Not studied
Cyanidin 3-O-glucosyl-rutinoside	Cyanidin 3-O-glucosyl-rutinoside	Ethnicity	Not studied
Cyanidin 3-O-glucosyl-rutinoside	Cyanidin 3-O-glucosyl-rutinoside	Genotype	Not studied
Cyanidin 3-O-glucosyl-rutinoside	Cyanidin 3-O-glucosyl-rutinoside	Health_status	Not studied
Cyanidin 3-O-glucosyl-rutinoside	Cyanidin 3-O-glucosyl-rutinoside	Microbiota	Not studied
Cyanidin 3-O-glucosyl-rutinoside	Cyanidin 3-O-glucosyl-rutinoside	Sex	Not studied
Cyanidin 3-O-glucosyl-rutinoside	Cyanidin 3-O-glucosyl-rutinoside	Smoking	Not studied

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Showing entry for Cyanidin 3-O-glucosyl-rutinoside