ChemFOnt: Showing chemical card for 2-[2-({16-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6,11,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid (CFc000159538)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:47:32 UTC

Chemfont ID

CFc000159538

Molecule Identification

Common Name

2-[2-({16-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6,11,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid

Definition

2-[2-({16-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6,11,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid 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. Based on a literature review very few articles have been published on 2-[2-({16-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6,11,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[2-({16-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6,11,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioate	Generator

Chemical Formula

C₃₆H₆₃NO₁₇

Average Molecular Weight

781.89

Monoisotopic Molecular Weight

781.409599573

IUPAC Name

2-[2-({16-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6,11,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid

Traditional Name

2-[2-({16-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6,11,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid

CAS Registry Number

Not Available

SMILES

CCCCC(C)C(O)C(CC(C)CC(O)CCCCC(CC(O)C(C)N=C(C)O)OC1OC(C(O)C(O)C1O)C(O)=O)OC(=O)CC(CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C36H63NO17/c1-6-7-10-19(3)29(44)26(53-28(43)16-22(34(48)49)15-27(41)42)14-18(2)13-23(39)11-8-9-12-24(17-25(40)20(4)37-21(5)38)52-36-32(47)30(45)31(46)33(54-36)35(50)51/h18-20,22-26,29-33,36,39-40,44-47H,6-17H2,1-5H3,(H,37,38)(H,41,42)(H,48,49)(H,50,51)

InChI Key

WWZWOSROEALZSJ-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
O-glucuronide
1-o-glucuronide
Tetracarboxylic acid or derivatives
Glucuronic acid or derivatives
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty acid ester
Beta-hydroxy acid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	0.12 g/L	ALOGPS
logP	0.19	ALOGPS
logP	0.44	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.51	ChemAxon
pKa (Strongest Basic)	3.02	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	310.63 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	187.07 m³·mol⁻¹	ChemAxon
Polarizability	82.72 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0179130

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 2-[2-({16-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6,11,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid (CFc000159538)

MOL for CFc000159538 (2-[2-({16-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6,11,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid)

3D MOL for CFc000159538 (2-[2-({16-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6,11,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid)

3D SDF for CFc000159538 (2-[2-({16-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6,11,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid)

3D-SDF for CFc000159538 (2-[2-({16-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6,11,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid)

PDB for CFc000159538 (2-[2-({16-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6,11,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid)

3D PDB for CFc000159538 (2-[2-({16-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6,11,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid)

SMILES for CFc000159538 (2-[2-({16-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6,11,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid)

INCHI for CFc000159538 (2-[2-({16-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6,11,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid)

Structure for CFc000159538 (2-[2-({16-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6,11,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid)

3D Structure for CFc000159538 (2-[2-({16-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6,11,18-trihydroxy-19-[(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid)