Cannabis Compound Database: Showing Compound Card for eicosadienic acid (CDB000282)

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Record Information

Version

1.0

Created at

2020-03-19 00:28:46 UTC

Updated at

2020-11-18 16:35:00 UTC

CannabisDB ID

CDB000282

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

eicosadienic acid

Description

Eicosadienic acid, also known as eicosadienate, 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. Eicosadienic acid is a weakly acidic compound (based on its pKa). Eicosadienic acid is one of the fatty acids that have are known in the hemp (cannabis) seed oil. (PMID: 28448475 )

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Icosa-2,4-dienoate	Generator
Eicosadienate	Generator

Chemical Formula

C₂₀H₃₆O₂

Average Molecular Weight

308.51

Monoisotopic Molecular Weight

308.2715

IUPAC Name

icosa-2,4-dienoic acid

Traditional Name

icosa-2,4-dienoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC=CC=CC(O)=O

InChI Identifier

InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h16-19H,2-15H2,1H3,(H,21,22)

InChI Key

LNAVIIOBBICBIS-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
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
logP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	8.49	ALOGPS
logP	7.67	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	4.94	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	97.7 m³·mol⁻¹	ChemAxon
Polarizability	41.2 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

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	eicosadienic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	eicosadienic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-052n-6940000000-15da277d9864762ce3f5	Spectrum
Predicted GC-MS	eicosadienic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	eicosadienic acid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2020-06-30	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2020-06-30	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2020-06-30	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2020-06-30	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2020-06-30	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2020-06-30	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4l-1195000000-d474da35f0611b2873d6	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fu-8491000000-0d50a5d2a3343122b8eb	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a5d-9100000000-0a7b5f65d9d62b8a90c7	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0019000000-85b787c8f079d2d8e33d	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-1079000000-5aad1be57bf7041df516	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000f-9171000000-70d6817325a6ee00e2e2	2021-10-12	View Spectrum

NMR

Not Available

Pathways

Not Available

Protein Targets

Enzymes

Not Available

Transporters

Not Available

Metal Bindings

Not Available

Receptors

Not Available

Transcriptional Factors

Not Available

Concentrations Data

Not Available

External Links

HMDB ID

HMDB0251719

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23255327

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54042050

PDB ID

Not Available

ChEBI ID

Not Available

References

General References

Not Available

Showing Compound Card for eicosadienic acid (CDB000282)

Structure for CDB000282 (eicosadienic acid)