ChemFOnt: Showing chemical card for Verbacose (CFc000333979)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:14:38 UTC

Chemfont ID

CFc000333979

Molecule Identification

Common Name

Verbacose

Definition

Verbacose is a member of the class of compounds known as oligosaccharides. Oligosaccharides are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Verbacose is soluble (in water) and a very weakly acidic compound (based on its pKa). Verbacose can be found in soy bean, which makes verbacose a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₀H₅₂O₂₆

Average Molecular Weight

828.7183

Monoisotopic Molecular Weight

828.274681836

IUPAC Name

2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

OCC1OC(CO)(OC2OC(COC3OC(COC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C30H52O26/c31-1-7-12(34)17(39)21(43)26(51-7)48-3-9-13(35)18(40)22(44)27(52-9)49-4-10-14(36)19(41)23(45)28(53-10)50-5-11-15(37)20(42)24(46)29(54-11)56-30(6-33)25(47)16(38)8(2-32)55-30/h7-29,31-47H,1-6H2

InChI Key

FLUADVWHMHPUCG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Primary alcohol
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

a pentasaccharide (CPD-8065 )

Functional Ontology

Not Available

Exogenous (FooDB: )

Food

Soy

Soy bean (FooDB: FOOD00085)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	289 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-9.8	ChemAxon
logS	-0.46	ALOGPS
pKa (Strongest Acidic)	11.57	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	426.98 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	166.01 m³·mol⁻¹	ChemAxon
Polarizability	78.84 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

HMDB0259784

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005665

KNApSAcK ID

Not Available

Chemspider ID

3775062

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4582575

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Verbacose (CFc000333979)

MOL for CFc000333979 (Verbacose)

3D MOL for CFc000333979 (Verbacose)

3D SDF for CFc000333979 (Verbacose)

3D-SDF for CFc000333979 (Verbacose)

PDB for CFc000333979 (Verbacose)

3D PDB for CFc000333979 (Verbacose)

SMILES for CFc000333979 (Verbacose)

INCHI for CFc000333979 (Verbacose)

Structure for CFc000333979 (Verbacose)

3D Structure for CFc000333979 (Verbacose)