ChemFOnt: Showing chemical card for (7E,9E,11Z)-6-[(2-amino-2-carboxyethyl)sulfanyl]-5-(sulfooxy)icosa-7,9,11-trienoic acid (CFc000163898)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:55:07 UTC

Chemfont ID

CFc000163898

Molecule Identification

Common Name

(7E,9E,11Z)-6-[(2-amino-2-carboxyethyl)sulfanyl]-5-(sulfooxy)icosa-7,9,11-trienoic acid

Definition

(7E,9E,11Z)-6-[(2-amino-2-carboxyethyl)sulfanyl]-5-(sulfooxy)icosa-7,9,11-trienoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review very few articles have been published on (7E,9E,11Z)-6-[(2-amino-2-carboxyethyl)sulfanyl]-5-(sulfooxy)icosa-7,9,11-trienoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(7E,9E,11Z)-6-[(2-Amino-2-carboxyethyl)sulfanyl]-5-(sulfooxy)icosa-7,9,11-trienoate	Generator
(7E,9E,11Z)-6-[(2-Amino-2-carboxyethyl)sulphanyl]-5-(sulphooxy)icosa-7,9,11-trienoate	Generator
(7E,9E,11Z)-6-[(2-Amino-2-carboxyethyl)sulphanyl]-5-(sulphooxy)icosa-7,9,11-trienoic acid	Generator

Chemical Formula

C₂₃H₃₉NO₈S₂

Average Molecular Weight

521.68

Monoisotopic Molecular Weight

521.211709568

IUPAC Name

(7E,9E,11Z)-6-[(2-amino-2-carboxyethyl)sulfanyl]-5-(sulfooxy)icosa-7,9,11-trienoic acid

Traditional Name

(7E,9E,11Z)-6-[(2-amino-2-carboxyethyl)sulfanyl]-5-(sulfooxy)icosa-7,9,11-trienoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCC)=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C(SCC(N)C(O)=O)C(CCCC(O)=O)OS(O)(=O)=O

InChI Identifier

InChI=1S/C23H39NO8S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(33-18-19(24)23(27)28)20(32-34(29,30)31)15-14-17-22(25)26/h9-13,16,19-21H,2-8,14-15,17-18,24H2,1H3,(H,25,26)(H,27,28)(H,29,30,31)/b10-9-,12-11+,16-13+

InChI Key

MGSLIIYKBOTMRY-RNRGTVSSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Cysteine or derivatives
Sulfated fatty acid
Alpha-amino acid
Alpha-amino acid or derivatives
Thia fatty acid
Dicarboxylic acid or derivatives
Sulfuric acid monoester
Sulfate-ester
Unsaturated fatty acid
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Amino acid
Amino acid or derivatives
Thioether
Dialkylthioether
Sulfenyl compound
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Primary aliphatic amine
Organopnictogen compound
Organosulfur compound
Primary amine
Amine
Organic oxide
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0016 g/L	ALOGPS
logP	0.85	ALOGPS
logP	3.76	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	9.13	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	164.22 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	136.49 m³·mol⁻¹	ChemAxon
Polarizability	58.02 Å³	ChemAxon
Number of Rings	0	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

HMDB0183608

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 (7E,9E,11Z)-6-[(2-amino-2-carboxyethyl)sulfanyl]-5-(sulfooxy)icosa-7,9,11-trienoic acid (CFc000163898)

MOL for CFc000163898 ((7E,9E,11Z)-6-[(2-amino-2-carboxyethyl)sulfanyl]-5-(sulfooxy)icosa-7,9,11-trienoic acid)

3D MOL for CFc000163898 ((7E,9E,11Z)-6-[(2-amino-2-carboxyethyl)sulfanyl]-5-(sulfooxy)icosa-7,9,11-trienoic acid)

3D SDF for CFc000163898 ((7E,9E,11Z)-6-[(2-amino-2-carboxyethyl)sulfanyl]-5-(sulfooxy)icosa-7,9,11-trienoic acid)

3D-SDF for CFc000163898 ((7E,9E,11Z)-6-[(2-amino-2-carboxyethyl)sulfanyl]-5-(sulfooxy)icosa-7,9,11-trienoic acid)

PDB for CFc000163898 ((7E,9E,11Z)-6-[(2-amino-2-carboxyethyl)sulfanyl]-5-(sulfooxy)icosa-7,9,11-trienoic acid)

3D PDB for CFc000163898 ((7E,9E,11Z)-6-[(2-amino-2-carboxyethyl)sulfanyl]-5-(sulfooxy)icosa-7,9,11-trienoic acid)

SMILES for CFc000163898 ((7E,9E,11Z)-6-[(2-amino-2-carboxyethyl)sulfanyl]-5-(sulfooxy)icosa-7,9,11-trienoic acid)

INCHI for CFc000163898 ((7E,9E,11Z)-6-[(2-amino-2-carboxyethyl)sulfanyl]-5-(sulfooxy)icosa-7,9,11-trienoic acid)

Structure for CFc000163898 ((7E,9E,11Z)-6-[(2-amino-2-carboxyethyl)sulfanyl]-5-(sulfooxy)icosa-7,9,11-trienoic acid)

3D Structure for CFc000163898 ((7E,9E,11Z)-6-[(2-amino-2-carboxyethyl)sulfanyl]-5-(sulfooxy)icosa-7,9,11-trienoic acid)