ChemFOnt: Showing chemical card for Methyl Arachidonate (CFc000043006)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:49 UTC

Chemfont ID

CFc000043006

Molecule Identification

Common Name

Methyl Arachidonate

Definition

Methyl Arachidonate, also known as Arachidonate methyl ester or (5Z,8Z,11Z,14Z)-Icosatetraenoate methyl ester, is classified as a member of the Fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Methyl Arachidonate is considered to be practically insoluble (in water) and basic. Methyl Arachidonate can be synthesized from arachidonic acid. Methyl Arachidonate can be synthesized into 12(R)-HPETE methyl ester and 12(S)-HPETE methyl ester

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methyl (5Z)-icosa-5,8,11,14-tetraenoic acid	Generator
Methyl arachidonic acid	Generator
(5Z,8Z,11Z,14Z)-Icosatetraenoate methyl ester	HMDB
(5Z,8Z,11Z,14Z)-Icosatetraenoic acid methyl ester	HMDB
1-O-Methyl (5Z,8Z,11Z,14Z)-eicosatetraenoate	HMDB
1-O-Methyl (5Z,8Z,11Z,14Z)-eicosatetraenoic acid	HMDB
Arachidonate methyl ester	HMDB
Arachidonic acid methyl ester	HMDB
Methyl all-cis-5,8,11,14-eicosatetraenoate	HMDB
Methyl all-cis-5,8,11,14-eicosatetraenoic acid	HMDB

Chemical Formula

C₂₁H₃₄O₂

Average Molecular Weight

318.501

Monoisotopic Molecular Weight

318.255880335

IUPAC Name

methyl (5Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

Traditional Name

methyl (5Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

CAS Registry Number

2566-89-4

SMILES

[H]C(CCCCC)=C([H])CC([H])=C([H])CC([H])=C([H])C\C([H])=C(\[H])CCCC(=O)OC

InChI Identifier

InChI=1S/C21H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-20H2,1-2H3/b8-7-,11-10-,14-13?,17-16-

InChI Key

OFIDNKMQBYGNIW-HQLLQHLWSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062594)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.8e-05 g/L	ALOGPS
logP	6.85	ALOGPS
logP	6.73	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	104.72 m³·mol⁻¹	ChemAxon
Polarizability	40.14 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

HMDB0062594

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 Methyl Arachidonate (CFc000043006)

MOL for CFc000043006 (Methyl Arachidonate)

3D MOL for CFc000043006 (Methyl Arachidonate)

3D SDF for CFc000043006 (Methyl Arachidonate)

3D-SDF for CFc000043006 (Methyl Arachidonate)

PDB for CFc000043006 (Methyl Arachidonate)

3D PDB for CFc000043006 (Methyl Arachidonate)

SMILES for CFc000043006 (Methyl Arachidonate)

INCHI for CFc000043006 (Methyl Arachidonate)

Structure for CFc000043006 (Methyl Arachidonate)

3D Structure for CFc000043006 (Methyl Arachidonate)