ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{[4-({4-[(2E)-4-methyl-5-oxooxolan-2-ylidene]butyl}amino)butanoyl]oxy}oxane-2-carboxylic acid (CFc000144805)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:23:12 UTC

Chemfont ID

CFc000144805

Molecule Identification

Common Name

3,4,5-trihydroxy-6-{[4-({4-[(2E)-4-methyl-5-oxooxolan-2-ylidene]butyl}amino)butanoyl]oxy}oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-{[4-({4-[(2E)-4-methyl-5-oxooxolan-2-ylidene]butyl}amino)butanoyl]oxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-{[4-({4-[(2E)-4-methyl-5-oxooxolan-2-ylidene]butyl}amino)butanoyl]oxy}oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{[4-({4-[(2E)-4-methyl-5-oxooxolan-2-ylidene]butyl}amino)butanoyl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₁₉H₂₉NO₁₀

Average Molecular Weight

431.438

Monoisotopic Molecular Weight

431.179146138

IUPAC Name

3,4,5-trihydroxy-6-{[4-({4-[(2E)-4-methyl-5-oxooxolan-2-ylidene]butyl}amino)butanoyl]oxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{[4-({4-[(2E)-4-methyl-5-oxooxolan-2-ylidene]butyl}amino)butanoyl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCNCCCC(=O)OC1OC(C(O)C(O)C1O)C(O)=O)=C1\CC(C)C(=O)O1

InChI Identifier

InChI=1S/C19H29NO10/c1-10-9-11(28-18(10)27)5-2-3-7-20-8-4-6-12(21)29-19-15(24)13(22)14(23)16(30-19)17(25)26/h5,10,13-16,19-20,22-24H,2-4,6-9H2,1H3,(H,25,26)/b11-5+

InChI Key

WPCDDQJRQLAYBW-VZUCSPMQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

1-o-glucuronide
O-glucuronide
Gamma amino acid or derivatives
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Fatty acid ester
Hydroxy acid
Monosaccharide
Fatty acyl
Oxane
Pyran
Enol ester
Tetrahydrofuran
Secondary alcohol
Amino acid or derivatives
Lactone
Amino acid
Carboxylic acid ester
Polyol
Secondary amine
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Secondary aliphatic amine
Carboxylic acid
Alcohol
Organopnictogen compound
Organic oxide
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	5.56 g/L	ALOGPS
logP	-0.87	ALOGPS
logP	-3.3	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.04	ChemAxon
pKa (Strongest Basic)	10.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	171.85 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	100.72 m³·mol⁻¹	ChemAxon
Polarizability	44.23 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0164397

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

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 3,4,5-trihydroxy-6-{[4-({4-[(2E)-4-methyl-5-oxooxolan-2-ylidene]butyl}amino)butanoyl]oxy}oxane-2-carboxylic acid (CFc000144805)

MOL for CFc000144805 (3,4,5-trihydroxy-6-{[4-({4-[(2E)-4-methyl-5-oxooxolan-2-ylidene]butyl}amino)butanoyl]oxy}oxane-2-carboxylic acid)

3D MOL for CFc000144805 (3,4,5-trihydroxy-6-{[4-({4-[(2E)-4-methyl-5-oxooxolan-2-ylidene]butyl}amino)butanoyl]oxy}oxane-2-carboxylic acid)

3D SDF for CFc000144805 (3,4,5-trihydroxy-6-{[4-({4-[(2E)-4-methyl-5-oxooxolan-2-ylidene]butyl}amino)butanoyl]oxy}oxane-2-carboxylic acid)

3D-SDF for CFc000144805 (3,4,5-trihydroxy-6-{[4-({4-[(2E)-4-methyl-5-oxooxolan-2-ylidene]butyl}amino)butanoyl]oxy}oxane-2-carboxylic acid)

PDB for CFc000144805 (3,4,5-trihydroxy-6-{[4-({4-[(2E)-4-methyl-5-oxooxolan-2-ylidene]butyl}amino)butanoyl]oxy}oxane-2-carboxylic acid)

3D PDB for CFc000144805 (3,4,5-trihydroxy-6-{[4-({4-[(2E)-4-methyl-5-oxooxolan-2-ylidene]butyl}amino)butanoyl]oxy}oxane-2-carboxylic acid)

SMILES for CFc000144805 (3,4,5-trihydroxy-6-{[4-({4-[(2E)-4-methyl-5-oxooxolan-2-ylidene]butyl}amino)butanoyl]oxy}oxane-2-carboxylic acid)

INCHI for CFc000144805 (3,4,5-trihydroxy-6-{[4-({4-[(2E)-4-methyl-5-oxooxolan-2-ylidene]butyl}amino)butanoyl]oxy}oxane-2-carboxylic acid)

Structure for CFc000144805 (3,4,5-trihydroxy-6-{[4-({4-[(2E)-4-methyl-5-oxooxolan-2-ylidene]butyl}amino)butanoyl]oxy}oxane-2-carboxylic acid)

3D Structure for CFc000144805 (3,4,5-trihydroxy-6-{[4-({4-[(2E)-4-methyl-5-oxooxolan-2-ylidene]butyl}amino)butanoyl]oxy}oxane-2-carboxylic acid)