ChemFOnt: Showing chemical card for beta-D-Glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->4)-D-mannose (CFc000336444)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:29:35 UTC

Chemfont ID

CFc000336444

Molecule Identification

Common Name

beta-D-Glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->4)-D-mannose

Definition

Isolated from partial acid hydrolysates of Cassia tora (charota). beta-D-Glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->4)-D-mannose is found in coffee and coffee products, herbs and spices, and pulses.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-a-Isomaltosylglucose	HMDB
alpha-D-GLCP-(1->6)-alpha-D-GLCP-(1->4)-D-GLCP	HMDB
O-a-D-Glucopyranosyl-(1->6)-O-a-D-glucopyranosyl-(1->4)-D-glucose, 9ci	HMDB

Chemical Formula

C₁₈H₃₂O₁₆

Average Molecular Weight

504.4371

Monoisotopic Molecular Weight

504.169034976

IUPAC Name

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

Traditional Name

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

CAS Registry Number

61237-56-7

SMILES

OCC1OC(OCC2OC(OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C18H32O16/c19-1-4-7(21)9(23)13(27)17(32-4)30-3-6-8(22)10(24)14(28)18(33-6)34-15-5(2-20)31-16(29)12(26)11(15)25/h4-29H,1-3H2

InChI Key

OWEGMIWEEQEYGQ-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
O-glycosyl compound
Glycosyl compound
Oxane
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

a small molecule (CPD-13556 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0029937)

Food

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Pulse

Pulses (FooDB: FOOD00867)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
logP	-6.5	ChemAxon
pKa (Strongest Acidic)	11.22	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	268.68 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	100.75 m³·mol⁻¹	ChemAxon
Polarizability	46.53 Å³	ChemAxon
Number of Rings	3	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

HMDB0029937

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

PANOSE

METLIN ID

Not Available

PubChem Compound

4120027

PDB ID

Not Available

ChEBI ID

7912

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for beta-D-Glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->4)-D-mannose (CFc000336444)

MOL for CFc000336444 (beta-D-Glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->4)-D-mannose)

3D MOL for CFc000336444 (beta-D-Glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->4)-D-mannose)

3D SDF for CFc000336444 (beta-D-Glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->4)-D-mannose)

3D-SDF for CFc000336444 (beta-D-Glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->4)-D-mannose)

PDB for CFc000336444 (beta-D-Glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->4)-D-mannose)

3D PDB for CFc000336444 (beta-D-Glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->4)-D-mannose)

SMILES for CFc000336444 (beta-D-Glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->4)-D-mannose)

INCHI for CFc000336444 (beta-D-Glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->4)-D-mannose)

Structure for CFc000336444 (beta-D-Glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->4)-D-mannose)

3D Structure for CFc000336444 (beta-D-Glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->4)-D-mannose)