ChemFOnt: Showing chemical card for (5S,12R,18R)-5,12,18-Trihydroxyicosa-6,8,10,14,16-pentaenoic acid (CFc000237194)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:21 UTC

Chemfont ID

CFc000237194

Molecule Identification

Common Name

(5S,12R,18R)-5,12,18-Trihydroxyicosa-6,8,10,14,16-pentaenoic acid

Definition

Resolvin E1 belongs to the class of organic compounds known as hydroxyeicosapentaenoic acids. These are eicosanoic acids with an attached hydroxyl group and five CC double bonds. Based on a literature review a significant number of articles have been published on Resolvin E1.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₅

Average Molecular Weight

350.4492

Monoisotopic Molecular Weight

350.20932407

IUPAC Name

5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoic acid

Traditional Name

5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoic acid

CAS Registry Number

Not Available

SMILES

CCC(O)C=CC=CCC(O)C=CC=CC=CC(O)CCCC(O)=O

InChI Identifier

InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)

InChI Key

AOPOCGPBAIARAV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyeicosapentaenoic acids. These are eicosanoic acids with an attached hydroxyl group and five CC double bonds.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Hydroxyeicosapentaenoic acids

Alternative Parents

Substituents

Hydroxyeicosapentaenoic acid
Long-chain fatty acid
Hydroxy fatty acid
Fatty acid
Unsaturated fatty acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.045 g/L	ALOGPS
logP	4.24	ALOGPS
logP	2.53	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.65	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	105.62 m³·mol⁻¹	ChemAxon
Polarizability	41.82 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

HMDB0257670

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB027561

KNApSAcK ID

Not Available

Chemspider ID

21236203

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72781525

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (5S,12R,18R)-5,12,18-Trihydroxyicosa-6,8,10,14,16-pentaenoic acid (CFc000237194)

MOL for CFc000237194 ((5S,12R,18R)-5,12,18-Trihydroxyicosa-6,8,10,14,16-pentaenoic acid)

3D MOL for CFc000237194 ((5S,12R,18R)-5,12,18-Trihydroxyicosa-6,8,10,14,16-pentaenoic acid)

3D SDF for CFc000237194 ((5S,12R,18R)-5,12,18-Trihydroxyicosa-6,8,10,14,16-pentaenoic acid)

3D-SDF for CFc000237194 ((5S,12R,18R)-5,12,18-Trihydroxyicosa-6,8,10,14,16-pentaenoic acid)

PDB for CFc000237194 ((5S,12R,18R)-5,12,18-Trihydroxyicosa-6,8,10,14,16-pentaenoic acid)

3D PDB for CFc000237194 ((5S,12R,18R)-5,12,18-Trihydroxyicosa-6,8,10,14,16-pentaenoic acid)

SMILES for CFc000237194 ((5S,12R,18R)-5,12,18-Trihydroxyicosa-6,8,10,14,16-pentaenoic acid)

INCHI for CFc000237194 ((5S,12R,18R)-5,12,18-Trihydroxyicosa-6,8,10,14,16-pentaenoic acid)

Structure for CFc000237194 ((5S,12R,18R)-5,12,18-Trihydroxyicosa-6,8,10,14,16-pentaenoic acid)

3D Structure for CFc000237194 ((5S,12R,18R)-5,12,18-Trihydroxyicosa-6,8,10,14,16-pentaenoic acid)