ChemFOnt: Showing chemical card for 4-Methyl-umbelliferyl-N-acetyl-chitobiose (CFc000226467)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:50:44 UTC

Chemfont ID

CFc000226467

Molecule Identification

Common Name

4-Methyl-umbelliferyl-N-acetyl-chitobiose

Definition

4-Methyl-umbelliferyl-N-acetyl-chitobiose belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. Based on a literature review very few articles have been published on 4-Methyl-umbelliferyl-N-acetyl-chitobiose.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₆H₃₄N₂O₁₃

Average Molecular Weight

582.559

Monoisotopic Molecular Weight

582.206089163

IUPAC Name

N-(5-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl)acetamide

Traditional Name

N-(5-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxochromen-7-yl)oxy]oxan-3-yl)acetamide

CAS Registry Number

Not Available

SMILES

CC(=O)NC1C(O)C(O)C(CO)OC1OC1C(O)C(NC(C)=O)C(OC2=CC3=C(C=C2)C(C)=CC(=O)O3)OC1CO

InChI Identifier

InChI=1S/C26H34N2O13/c1-10-6-18(33)38-15-7-13(4-5-14(10)15)37-25-20(28-12(3)32)23(36)24(17(9-30)40-25)41-26-19(27-11(2)31)22(35)21(34)16(8-29)39-26/h4-7,16-17,19-26,29-30,34-36H,8-9H2,1-3H3,(H,27,31)(H,28,32)

InChI Key

UPSFMJHZUCSEHU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Coumarin glycosides

Direct Parent

Coumarin glycosides

Alternative Parents

Substituents

Coumarin-7-o-glycoside
Coumarin o-glycoside
N-acyl-alpha-hexosamine
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Pyranone
Oxane
Pyran
Benzenoid
Acetamide
Heteroaromatic compound
Secondary alcohol
Secondary carboxylic acid amide
Carboxamide group
Lactone
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Oxacycle
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	5.55 g/L	ALOGPS
logP	-0.81	ALOGPS
logP	-2.8	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	222.57 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	134.57 m³·mol⁻¹	ChemAxon
Polarizability	57.21 Å³	ChemAxon
Number of Rings	4	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

HMDB0246931

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3396629

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4185783

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Methyl-umbelliferyl-N-acetyl-chitobiose (CFc000226467)

MOL for CFc000226467 (4-Methyl-umbelliferyl-N-acetyl-chitobiose)

3D MOL for CFc000226467 (4-Methyl-umbelliferyl-N-acetyl-chitobiose)

3D SDF for CFc000226467 (4-Methyl-umbelliferyl-N-acetyl-chitobiose)

3D-SDF for CFc000226467 (4-Methyl-umbelliferyl-N-acetyl-chitobiose)

PDB for CFc000226467 (4-Methyl-umbelliferyl-N-acetyl-chitobiose)

3D PDB for CFc000226467 (4-Methyl-umbelliferyl-N-acetyl-chitobiose)

SMILES for CFc000226467 (4-Methyl-umbelliferyl-N-acetyl-chitobiose)

INCHI for CFc000226467 (4-Methyl-umbelliferyl-N-acetyl-chitobiose)

Structure for CFc000226467 (4-Methyl-umbelliferyl-N-acetyl-chitobiose)

3D Structure for CFc000226467 (4-Methyl-umbelliferyl-N-acetyl-chitobiose)