ChemFOnt: Showing chemical card for Dihydrozeatin O-beta-D-Glucoside (CFc000282165)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:16 UTC

Chemfont ID

CFc000282165

Molecule Identification

Common Name

Dihydrozeatin O-beta-D-Glucoside

Definition

Dihydrozeatin o-beta-d-glucoside is a member of the class of compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Dihydrozeatin o-beta-d-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Dihydrozeatin o-beta-d-glucoside can be found in soy bean, which makes dihydrozeatin o-beta-d-glucoside a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Dihydrozeatin O-b-D-glucoside	Generator
Dihydrozeatin O-β-D-glucoside	Generator

Chemical Formula

C₁₆H₂₅N₅O₆

Average Molecular Weight

383.3996

Monoisotopic Molecular Weight

383.180483557

IUPAC Name

2-(hydroxymethyl)-6-{2-methyl-4-[(7H-purin-6-yl)amino]butoxy}oxane-3,4,5-triol

Traditional Name

2-(hydroxymethyl)-6-[2-methyl-4-(7H-purin-6-ylamino)butoxy]oxane-3,4,5-triol

CAS Registry Number

None

SMILES

CC(CCNC1=NC=NC2=C1NC=N2)COC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C16H25N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h6-9,11-13,16,22-25H,2-5H2,1H3,(H2,17,18,19,20,21)

InChI Key

QRZHDHJUYBONQQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
6-alkylaminopurine
6-aminopurine
Imidazopyrimidine
Purine
Aminopyrimidine
Secondary aliphatic/aromatic amine
Monosaccharide
Oxane
Pyrimidine
Imidolactam
Azole
Heteroaromatic compound
Imidazole
Secondary alcohol
Organoheterocyclic compound
Secondary amine
Polyol
Acetal
Azacycle
Oxacycle
Primary alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organopnictogen compound
Amine
Alcohol
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a glucoside (CPD-4617 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302649)

Food

Soy

Soy bean (FooDB: FOOD00085)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	5.06 g/L	ALOGPS
logP	-0.55	ALOGPS
logP	-1.8	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	10.22	ChemAxon
pKa (Strongest Basic)	5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	165.87 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	96.4 m³·mol⁻¹	ChemAxon
Polarizability	39.27 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

HMDB0302649

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005602

KNApSAcK ID

Not Available

Chemspider ID

24784719

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 Dihydrozeatin O-beta-D-Glucoside (CFc000282165)

MOL for CFc000282165 (Dihydrozeatin O-beta-D-Glucoside)

3D MOL for CFc000282165 (Dihydrozeatin O-beta-D-Glucoside)

3D SDF for CFc000282165 (Dihydrozeatin O-beta-D-Glucoside)

3D-SDF for CFc000282165 (Dihydrozeatin O-beta-D-Glucoside)

PDB for CFc000282165 (Dihydrozeatin O-beta-D-Glucoside)

3D PDB for CFc000282165 (Dihydrozeatin O-beta-D-Glucoside)

SMILES for CFc000282165 (Dihydrozeatin O-beta-D-Glucoside)

INCHI for CFc000282165 (Dihydrozeatin O-beta-D-Glucoside)

Structure for CFc000282165 (Dihydrozeatin O-beta-D-Glucoside)

3D Structure for CFc000282165 (Dihydrozeatin O-beta-D-Glucoside)