PhytoHub: Showing entry for Myricetin 3-O-rutinoside

Myricetin 3-O-rutinoside

Identification

PhytoHub ID

PHUB000698

Name

Myricetin 3-O-rutinoside

Systematic Name

Not Available

Synonyms

Myricetin 3-O-rhamnosyl-glucoside

CAS Number

Not Available

Average Mass

626.52

Monoisotopic Mass

626.148299506

Chemical Formula

C₂₇H₃₀O₁₇

IUPAC Name

5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one

InChI Key

QCIILLDRJZPUDI-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C27H30O17/c1-7-16(32)20(36)22(38)26(41-7)40-6-14-18(34)21(37)23(39)27(43-14)44-25-19(35)15-10(29)4-9(28)5-13(15)42-24(25)8-2-11(30)17(33)12(31)3-8/h2-5,7,14,16,18,20-23,26-34,36-39H,6H2,1H3

SMILES

CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 4.45e+00 g/l
LogS (ALOGPS): -2.15
LogP (ALOGPS): 0.23
Hydrogen Acceptors: 17
Hydrogen Donors: 11
Rotatable Bond Count: 6
Polar Surface Area: 285.75
Refractivity: 142.12599999999998
Polarizability: 58.758634239359544
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -3.678956693701124
pKa (strongest acidic): 6.36730207591528
Number of Rings: 5
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: Yes

External Links

Phenol-Explorer: 308

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Flavonoids
Sub-class: Flavonols

Spectra from Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

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

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Showing entry for Myricetin 3-O-rutinoside