ChemFOnt: Showing chemical card for Myricetin 3-rutinoside (CFc000336933)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:30:22 UTC

Chemfont ID

CFc000336933

Molecule Identification

Common Name

Myricetin 3-rutinoside

Definition

Myricetin 3-robinobioside is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Myricetin 3-robinobioside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Myricetin 3-robinobioside can be found in fruits and java plum, which makes myricetin 3-robinobioside a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranosyl]oxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one	HMDB

Chemical Formula

C₂₇H₃₀O₁₇

Average Molecular Weight

626.5169

Monoisotopic Molecular Weight

626.148299534

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

Traditional 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)chromen-4-one

CAS Registry Number

41093-68-9

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

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

InChI Key

QCIILLDRJZPUDI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Benzenetriol
Pyrogallol derivative
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Oxane
Pyran
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0040861)

Food

Fruit

Berry

Blackcurrant (FooDB: FOOD00155)

Tea

Tea (FooDB: FOOD00038)
Black tea (FooDB: FOOD00907)
Green tea (FooDB: FOOD00908)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.45 g/L	ALOGPS
logP	0.23	ALOGPS
logP	-1.2	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	285.75 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	142.13 m³·mol⁻¹	ChemAxon
Polarizability	58.76 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0040861

DrugBank ID

Not Available

Phenol Explorer Compound ID

308

FooDB ID

FDB020689

KNApSAcK ID

C00005735

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73803273

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Myricetin 3-rutinoside (CFc000336933)

MOL for CFc000336933 (Myricetin 3-rutinoside)

3D MOL for CFc000336933 (Myricetin 3-rutinoside)

3D SDF for CFc000336933 (Myricetin 3-rutinoside)

3D-SDF for CFc000336933 (Myricetin 3-rutinoside)

PDB for CFc000336933 (Myricetin 3-rutinoside)

3D PDB for CFc000336933 (Myricetin 3-rutinoside)

SMILES for CFc000336933 (Myricetin 3-rutinoside)

INCHI for CFc000336933 (Myricetin 3-rutinoside)

Structure for CFc000336933 (Myricetin 3-rutinoside)

3D Structure for CFc000336933 (Myricetin 3-rutinoside)