ChemFOnt: Showing chemical card for 6-{[2-(diethylamino)acetyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000125075)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:51:39 UTC

Chemfont ID

CFc000125075

Molecule Identification

Common Name

6-{[2-(diethylamino)acetyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-{[2-(diethylamino)acetyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-(diethylamino)acetic acid. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an aliphatic-acyl-O-glucuronidation reaction. This aliphatic-acyl-O-glucuronidation occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-{[2-(diethylamino)acetyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₂H₂₁NO₈

Average Molecular Weight

307.299

Monoisotopic Molecular Weight

307.12671664

IUPAC Name

6-{[2-(diethylamino)acetyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{[2-(diethylamino)acetyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCN(CC)CC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C12H21NO8/c1-3-13(4-2)5-6(14)20-12-9(17)7(15)8(16)10(21-12)11(18)19/h7-10,12,15-17H,3-5H2,1-2H3,(H,18,19)

InChI Key

LOVVHZPZPOWXAC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha-amino acyl ester of carbohydrates. Alpha-amino acyl ester of carbohydrates are compounds containing an amino acid esterified with a carbohydrate.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha-amino acyl ester of carbohydrates

Alternative Parents

Substituents

Alpha-amino acyl ester of carbohydrate
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Pyran
Oxane
Carboxylic acid ester
Amino acid
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Acetal
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Organic oxygen compound
Carbonyl group
Amine
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0144666)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	133 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-4.3	ChemAxon
logS	-0.36	ALOGPS
pKa (Strongest Acidic)	2.99	ChemAxon
pKa (Strongest Basic)	7.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	136.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	67.87 m³·mol⁻¹	ChemAxon
Polarizability	29.6 Å³	ChemAxon
Number of Rings	1	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

HMDB0144666

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-(diethylamino)acetyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000125075)

MOL for CFc000125075 (6-{[2-(diethylamino)acetyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000125075 (6-{[2-(diethylamino)acetyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000125075 (6-{[2-(diethylamino)acetyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000125075 (6-{[2-(diethylamino)acetyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000125075 (6-{[2-(diethylamino)acetyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000125075 (6-{[2-(diethylamino)acetyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000125075 (6-{[2-(diethylamino)acetyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000125075 (6-{[2-(diethylamino)acetyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000125075 (6-{[2-(diethylamino)acetyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000125075 (6-{[2-(diethylamino)acetyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)