ChemFOnt: Showing chemical card for 6-{[(3Z)-21-carboxyhenicosa-3,6,9-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000165414)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:57:48 UTC

Chemfont ID

CFc000165414

Molecule Identification

Common Name

6-{[(3Z)-21-carboxyhenicosa-3,6,9-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-{[(3Z)-21-carboxyhenicosa-3,6,9-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Based on a literature review very few articles have been published on 6-{[(3Z)-21-carboxyhenicosa-3,6,9-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-{[(3Z)-21-carboxyhenicosa-3,6,9-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₈H₄₆O₉

Average Molecular Weight

526.667

Monoisotopic Molecular Weight

526.314183061

IUPAC Name

6-{[(3Z,6Z,9Z)-21-carboxyhenicosa-3,6,9-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{[(3Z,6Z,9Z)-21-carboxyhenicosa-3,6,9-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CC)=C(/[H])C(OC1OC(C(O)C(O)C1O)C(O)=O)C([H])=C([H])CC([H])=C([H])CCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C28H46O9/c1-2-3-18-21(36-28-25(33)23(31)24(32)26(37-28)27(34)35)19-16-14-12-10-8-6-4-5-7-9-11-13-15-17-20-22(29)30/h3,10,12,16,18-19,21,23-26,28,31-33H,2,4-9,11,13-15,17,20H2,1H3,(H,29,30)(H,34,35)/b12-10-,18-3-,19-16-

InChI Key

IMCWJXNQXBDOLH-ZTYVQTHVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Saccharolipid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Heterocyclic fatty acid
Hydroxy fatty acid
Dicarboxylic acid or derivatives
Hydroxy acid
Unsaturated fatty acid
Monosaccharide
Pyran
Oxane
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid
Polyol
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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	0.013 g/L	ALOGPS
logP	4.56	ALOGPS
logP	5.31	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.59	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	20	ChemAxon
Refractivity	141.68 m³·mol⁻¹	ChemAxon
Polarizability	59.5 Å³	ChemAxon
Number of Rings	1	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

HMDB0185142

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-{[(3Z)-21-carboxyhenicosa-3,6,9-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000165414)

MOL for CFc000165414 (6-{[(3Z)-21-carboxyhenicosa-3,6,9-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000165414 (6-{[(3Z)-21-carboxyhenicosa-3,6,9-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000165414 (6-{[(3Z)-21-carboxyhenicosa-3,6,9-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000165414 (6-{[(3Z)-21-carboxyhenicosa-3,6,9-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000165414 (6-{[(3Z)-21-carboxyhenicosa-3,6,9-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000165414 (6-{[(3Z)-21-carboxyhenicosa-3,6,9-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000165414 (6-{[(3Z)-21-carboxyhenicosa-3,6,9-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000165414 (6-{[(3Z)-21-carboxyhenicosa-3,6,9-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000165414 (6-{[(3Z)-21-carboxyhenicosa-3,6,9-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000165414 (6-{[(3Z)-21-carboxyhenicosa-3,6,9-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)