ChemFOnt: Showing chemical card for 18-carboxy dinor Leukotriene B4 (CFc000042713)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:22 UTC

Chemfont ID

CFc000042713

Molecule Identification

Common Name

18-carboxy dinor Leukotriene B4

Definition

18-carboxy dinor Leukotriene B4, also known as 18-COOH-19,20-LTB4, is classified as a member of the Long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. 18-carboxy dinor Leukotriene B4 is considered to be practically insoluble (in water) and acidic

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7,14-Dihydroxyoctadeca-4,8,10,12-tetraenedioate	Generator
18-Carboxy-19,20-dinorleukotriene b4	HMDB
18-COOH-19,20-LTB4	HMDB

Chemical Formula

C₁₈H₂₆O₆

Average Molecular Weight

338.4

Monoisotopic Molecular Weight

338.172938557

IUPAC Name

7,14-dihydroxyoctadeca-4,8,10,12-tetraenedioic acid

Traditional Name

7,14-dihydroxyoctadeca-4,8,10,12-tetraenedioic acid

CAS Registry Number

Not Available

SMILES

OC(CCCC(O)=O)C=CC=CC=CC(O)CC=CCCC(O)=O

InChI Identifier

InChI=1S/C18H26O6/c19-15(11-6-3-7-13-17(21)22)9-4-1-2-5-10-16(20)12-8-14-18(23)24/h1-6,9-10,15-16,19-20H,7-8,11-14H2,(H,21,22)(H,23,24)

InChI Key

XWRIIHRGMKHPHN-UHFFFAOYSA-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
Hydroxy fatty acid
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062301)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.088 g/L	ALOGPS
logP	2.3	ALOGPS
logP	1.92	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	4.34	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	95.45 m³·mol⁻¹	ChemAxon
Polarizability	38.23 Å³	ChemAxon
Number of Rings	0	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

HMDB0062301

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

53393937

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 18-carboxy dinor Leukotriene B4 (CFc000042713)

MOL for CFc000042713 (18-carboxy dinor Leukotriene B4)

3D MOL for CFc000042713 (18-carboxy dinor Leukotriene B4)

3D SDF for CFc000042713 (18-carboxy dinor Leukotriene B4)

3D-SDF for CFc000042713 (18-carboxy dinor Leukotriene B4)

PDB for CFc000042713 (18-carboxy dinor Leukotriene B4)

3D PDB for CFc000042713 (18-carboxy dinor Leukotriene B4)

SMILES for CFc000042713 (18-carboxy dinor Leukotriene B4)

INCHI for CFc000042713 (18-carboxy dinor Leukotriene B4)

Structure for CFc000042713 (18-carboxy dinor Leukotriene B4)

3D Structure for CFc000042713 (18-carboxy dinor Leukotriene B4)