ChemFOnt: Showing chemical card for 6-({2-[(1,5-diamino-5-carboxypentan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000140895)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:17:07 UTC

Chemfont ID

CFc000140895

Molecule Identification

Common Name

6-({2-[(1,5-diamino-5-carboxypentan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-({2-[(1,5-diamino-5-carboxypentan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic 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 6-({2-[(1,5-diamino-5-carboxypentan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-({2-[(1,5-diamino-5-carboxypentan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₈H₃₂N₂O₁₄

Average Molecular Weight

500.454

Monoisotopic Molecular Weight

500.185353718

IUPAC Name

6-({2-[(1,5-diamino-5-carboxypentan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-({2-[(1,5-diamino-5-carboxypentan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

NCC(CCC(N)C(O)=O)OC1OC(CO)C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C18H32N2O14/c19-3-5(1-2-6(20)15(27)28)31-18-14(10(24)8(22)7(4-21)32-18)34-17-12(26)9(23)11(25)13(33-17)16(29)30/h5-14,17-18,21-26H,1-4,19-20H2,(H,27,28)(H,29,30)

InChI Key

OADXNYZQAYEYPH-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
Glucuronic acid or derivatives
O-glycosyl compound
Disaccharide
Glycosyl compound
Alpha-amino acid
Alpha-amino acid or derivatives
Medium-chain fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Beta-hydroxy acid
Amino fatty acid
Fatty acid
Pyran
Hydroxy acid
Oxane
Dicarboxylic acid or derivatives
Amino acid or derivatives
Amino acid
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Alcohol
Primary aliphatic amine
Organooxygen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Primary amine
Primary alcohol
Amine
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	59.6 g/L	ALOGPS
logP	-3.5	ALOGPS
logP	-9.5	ChemAxon
logS	-0.92	ALOGPS
pKa (Strongest Acidic)	1.72	ChemAxon
pKa (Strongest Basic)	9.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	284.94 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	103.86 m³·mol⁻¹	ChemAxon
Polarizability	47.07 Å³	ChemAxon
Number of Rings	2	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

HMDB0160487

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 6-({2-[(1,5-diamino-5-carboxypentan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000140895)

MOL for CFc000140895 (6-({2-[(1,5-diamino-5-carboxypentan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000140895 (6-({2-[(1,5-diamino-5-carboxypentan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000140895 (6-({2-[(1,5-diamino-5-carboxypentan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000140895 (6-({2-[(1,5-diamino-5-carboxypentan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000140895 (6-({2-[(1,5-diamino-5-carboxypentan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000140895 (6-({2-[(1,5-diamino-5-carboxypentan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000140895 (6-({2-[(1,5-diamino-5-carboxypentan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000140895 (6-({2-[(1,5-diamino-5-carboxypentan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000140895 (6-({2-[(1,5-diamino-5-carboxypentan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000140895 (6-({2-[(1,5-diamino-5-carboxypentan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)