ChemFOnt: Showing chemical card for 6-[(1-carboxyundecan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000138709)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:14:02 UTC

Chemfont ID

CFc000138709

Molecule Identification

Common Name

6-[(1-carboxyundecan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-[(1-carboxyundecan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as rhamnolipids. These are glycolipids structurally characterized by a glycosyl head group, in this case a rhamnose moiety, and a 3-(hydroxyalkanoyloxy)alkanoic acid (HAA) fatty acid tail. Based on a literature review very few articles have been published on 6-[(1-carboxyundecan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-[(1-Carboxyundecan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₈H₃₂O₉

Average Molecular Weight

392.445

Monoisotopic Molecular Weight

392.20463261

IUPAC Name

6-[(1-carboxyundecan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[(1-carboxyundecan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C18H32O9/c1-2-3-4-5-6-7-8-9-11(10-12(19)20)26-18-15(23)13(21)14(22)16(27-18)17(24)25/h11,13-16,18,21-23H,2-10H2,1H3,(H,19,20)(H,24,25)

InChI Key

TUCJHPMXNBHBRQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as rhamnolipids. These are glycolipids structurally characterized by a glycosyl head group, in this case a rhamnose moiety, and a 3-(hydroxyalkanoyloxy)alkanoic acid (HAA) fatty acid tail.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Rhamnolipids

Alternative Parents

Substituents

Rhamnolipid
Mono-rhamnolipid
Fatty acyl glycoside of mono- or disaccharide
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Medium-chain fatty acid
Beta-hydroxy acid
Heterocyclic fatty acid
Hydroxy fatty acid
Fatty acid
Dicarboxylic acid or derivatives
Pyran
Hydroxy acid
Monosaccharide
Oxane
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Polyol
Acetal
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen 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	2.75 g/L	ALOGPS
logP	1.57	ALOGPS
logP	1.8	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	92.48 m³·mol⁻¹	ChemAxon
Polarizability	41.51 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0158301

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-[(1-carboxyundecan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000138709)

MOL for CFc000138709 (6-[(1-carboxyundecan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000138709 (6-[(1-carboxyundecan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000138709 (6-[(1-carboxyundecan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000138709 (6-[(1-carboxyundecan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000138709 (6-[(1-carboxyundecan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000138709 (6-[(1-carboxyundecan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000138709 (6-[(1-carboxyundecan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000138709 (6-[(1-carboxyundecan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000138709 (6-[(1-carboxyundecan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000138709 (6-[(1-carboxyundecan-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)