ChemFOnt: Showing chemical card for 6-({6-[(5-amino-1-carboxypentyl)(hydroxy)amino]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000140905)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:17:08 UTC

Chemfont ID

CFc000140905

Molecule Identification

Common Name

6-({6-[(5-amino-1-carboxypentyl)(hydroxy)amino]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-({6-[(5-amino-1-carboxypentyl)(hydroxy)amino]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as glycosyl-amino acids. Glycosyl-amino acids are compounds consisting of saccharide linked through a glycosyl linkage (O-, N-, or S-) to an amino acid. Based on a literature review very few articles have been published on 6-({6-[(5-amino-1-carboxypentyl)(hydroxy)amino]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-({6-[(5-amino-1-carboxypentyl)(hydroxy)amino]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₈H₃₂N₂O₁₄

Average Molecular Weight

500.454

Monoisotopic Molecular Weight

500.185353718

IUPAC Name

6-({6-[(5-amino-1-carboxypentyl)(hydroxy)amino]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-({6-[(5-amino-1-carboxypentyl)(hydroxy)amino]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

NCCCCC(N(O)C1OC(COC2OC(C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C18H32N2O14/c19-4-2-1-3-6(16(27)28)20(31)15-12(25)9(22)8(21)7(33-15)5-32-18-13(26)10(23)11(24)14(34-18)17(29)30/h6-15,18,21-26,31H,1-5,19H2,(H,27,28)(H,29,30)

InChI Key

SHNYTAAGZXBSJG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosyl-amino acids. Glycosyl-amino acids are compounds consisting of saccharide linked through a glycosyl linkage (O-, N-, or S-) to an amino acid.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glycosyl-amino acids

Alternative Parents

Substituents

Glycosyl-amino-acid
Saccharolipid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Disaccharide
Glycosyl compound
N-glycosyl compound
O-glycosyl compound
N-hydroxyl-alpha-amino acid
Alpha-amino acid or derivatives
Medium-chain fatty acid
Amino fatty acid
Beta-hydroxy acid
Heterocyclic fatty acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Dicarboxylic acid or derivatives
Hydroxy acid
Pyran
Oxane
Secondary alcohol
Amino acid
Polyol
Oxacycle
Organoheterocyclic compound
Carboxylic acid
N-organohydroxylamine
Acetal
Primary amine
Organic oxygen compound
Organic nitrogen compound
Alcohol
Amine
Carbonyl group
Primary aliphatic amine
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organic oxide
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	41.7 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-7	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	2.83	ChemAxon
pKa (Strongest Basic)	10.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	273.16 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	104.29 m³·mol⁻¹	ChemAxon
Polarizability	47.56 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

HMDB0160497

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-({6-[(5-amino-1-carboxypentyl)(hydroxy)amino]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000140905)

MOL for CFc000140905 (6-({6-[(5-amino-1-carboxypentyl)(hydroxy)amino]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000140905 (6-({6-[(5-amino-1-carboxypentyl)(hydroxy)amino]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000140905 (6-({6-[(5-amino-1-carboxypentyl)(hydroxy)amino]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000140905 (6-({6-[(5-amino-1-carboxypentyl)(hydroxy)amino]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000140905 (6-({6-[(5-amino-1-carboxypentyl)(hydroxy)amino]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000140905 (6-({6-[(5-amino-1-carboxypentyl)(hydroxy)amino]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000140905 (6-({6-[(5-amino-1-carboxypentyl)(hydroxy)amino]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000140905 (6-({6-[(5-amino-1-carboxypentyl)(hydroxy)amino]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000140905 (6-({6-[(5-amino-1-carboxypentyl)(hydroxy)amino]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000140905 (6-({6-[(5-amino-1-carboxypentyl)(hydroxy)amino]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)