ChemFOnt: Showing chemical card for 6-(hept-6-en-1-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000155593)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:41:05 UTC

Chemfont ID

CFc000155593

Molecule Identification

Common Name

6-(hept-6-en-1-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-(hept-6-en-1-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as fatty acyl glycosides. Fatty acyl glycosides are compounds containing fatty acyl chain linked to a carbohydrate moiety through a glycosidic bond. Fatty acyl glycosides are composed of a glycosyl moiety (one or several units) 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-(hept-6-en-1-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-(Hept-6-en-1-yloxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₃H₂₂O₇

Average Molecular Weight

290.312

Monoisotopic Molecular Weight

290.136553048

IUPAC Name

6-(hept-6-en-1-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-(hept-6-en-1-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OCCCCCC=C)OC(C1O)C(O)=O

InChI Identifier

InChI=1S/C13H22O7/c1-2-3-4-5-6-7-19-13-10(16)8(14)9(15)11(20-13)12(17)18/h2,8-11,13-16H,1,3-7H2,(H,17,18)

InChI Key

PKHLSEXYJVKMRO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides. Fatty acyl glycosides are compounds containing fatty acyl chain linked to a carbohydrate moiety through a glycosidic bond. Fatty acyl glycosides are composed of a glycosyl moiety (one or several units) 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

Alternative Parents

Substituents

Fatty acyl glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Short-chain hydroxy acid
Hydroxy fatty acid
Heterocyclic fatty acid
Beta-hydroxy acid
Pyran
Oxane
Hydroxy acid
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	27.8 g/L	ALOGPS
logP	0.3	ALOGPS
logP	0.38	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	3.53	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	68.26 m³·mol⁻¹	ChemAxon
Polarizability	30.27 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

HMDB0175185

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-(hept-6-en-1-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000155593)

MOL for CFc000155593 (6-(hept-6-en-1-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000155593 (6-(hept-6-en-1-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000155593 (6-(hept-6-en-1-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000155593 (6-(hept-6-en-1-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000155593 (6-(hept-6-en-1-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000155593 (6-(hept-6-en-1-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000155593 (6-(hept-6-en-1-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000155593 (6-(hept-6-en-1-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000155593 (6-(hept-6-en-1-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000155593 (6-(hept-6-en-1-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)