ChemFOnt: Showing chemical card for beta-Phenylethanol beta-D-rutinoside (CFc000282574)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:03 UTC

Chemfont ID

CFc000282574

Molecule Identification

Common Name

beta-Phenylethanol beta-D-rutinoside

Definition

Beta-phenylethanol beta-d-rutinoside is a member of the class of compounds known as O-glycosyl compounds. O-glycosyl compounds are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Beta-phenylethanol beta-d-rutinoside is soluble (in water) and a very weakly acidic compound (based on its pKa). Beta-phenylethanol beta-d-rutinoside can be found in common grape, which makes beta-phenylethanol beta-d-rutinoside a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
b-Phenylethanol b-D-rutinoside	Generator
Β-phenylethanol β-D-rutinoside	Generator

Chemical Formula

C₂₀H₃₀O₁₀

Average Molecular Weight

430.4462

Monoisotopic Molecular Weight

430.18389718

IUPAC Name

(2S,3R,4R,5R,6R)-2-methyl-6-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy}oxane-3,4,5-triol

Traditional Name

(2S,3R,4R,5R,6R)-2-methyl-6-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy}oxane-3,4,5-triol

CAS Registry Number

None

SMILES

C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCC3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C20H30O10/c1-10-13(21)15(23)17(25)20(29-10)28-9-12-14(22)16(24)18(26)19(30-12)27-8-7-11-5-3-2-4-6-11/h2-6,10,12-26H,7-9H2,1H3/t10-,12+,13-,14+,15+,16-,17+,18+,19+,20+/m0/s1

InChI Key

OKUGUNDXBGUFPA-OCGSKHJZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Disaccharide
Benzenoid
Oxane
Monocyclic benzene moiety
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303058)

Food

Fruit

Berry

Common grape (FooDB: FOOD00204)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	13 g/L	ALOGPS
logP	-0.73	ALOGPS
logP	-1	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	158.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	100.91 m³·mol⁻¹	ChemAxon
Polarizability	43.23 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0303058

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007546

KNApSAcK ID

Not Available

Chemspider ID

9341398

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for beta-Phenylethanol beta-D-rutinoside (CFc000282574)

MOL for CFc000282574 (beta-Phenylethanol beta-D-rutinoside)

3D MOL for CFc000282574 (beta-Phenylethanol beta-D-rutinoside)

3D SDF for CFc000282574 (beta-Phenylethanol beta-D-rutinoside)

3D-SDF for CFc000282574 (beta-Phenylethanol beta-D-rutinoside)

PDB for CFc000282574 (beta-Phenylethanol beta-D-rutinoside)

3D PDB for CFc000282574 (beta-Phenylethanol beta-D-rutinoside)

SMILES for CFc000282574 (beta-Phenylethanol beta-D-rutinoside)

INCHI for CFc000282574 (beta-Phenylethanol beta-D-rutinoside)

Structure for CFc000282574 (beta-Phenylethanol beta-D-rutinoside)

3D Structure for CFc000282574 (beta-Phenylethanol beta-D-rutinoside)