Bovine Metabolome Database: Showing metabocard for 7Z,14Z-eicosadienoic acid (BMDB0062594)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-08-27 17:30:17 UTC

Update Date

2020-03-13 17:37:08 UTC

BMDB ID

BMDB0062594

Secondary Accession Numbers

BMDB62594

Metabolite Identification

Common Name

7Z,14Z-eicosadienoic acid

Description

7Z,14Z-eicosadienoic acid, also known as 7Z,14Z-eicosadienoate, 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 7Z,14Z-eicosadienoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7Z,14Z-Eicosadienoate	Generator

Chemical Formula

C₂₀H₃₆O₂

Average Molecular Weight

308.506

Monoisotopic Molecular Weight

308.271530399

IUPAC Name

(7Z,14Z)-icosa-7,14-dienoic acid

Traditional Name

(7Z,14Z)-icosa-7,14-dienoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCC)=C(/[H])CCCCC\C([H])=C(\[H])CCCCCC(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/h6-7,13-14H,2-5,8-12,15-19H2,1H3,(H,21,22)/b7-6-,14-13-

InChI Key

LYJCLHKKCLWCLC-ZBXVJARNSA-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

Unsaturated fatty acids (LMFA01030859 )

Ontology

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

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	7.83	ALOGPS
logP	7.31	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	4.89	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	97.72 m³·mol⁻¹	ChemAxon
Polarizability	39.8 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0092000000-6a671063118966973569	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01pp-4691000000-9daadf6eceb085f75352	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0005-7950000000-f2ff4a05cd010d5720ac	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0039000000-46defe7a3a5473b710fd	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bti-1096000000-e40fcb7619384e0ab379	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9140000000-c1bc3d1f6ad55d29da48	View in MoNA

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Milk

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Milk	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Jinhui YANG, Nan ...	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB097403

KNApSAcK ID

Not Available

Chemspider ID

75319903

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52921830

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Jinhui YANG, Nan ZHENG, Jiaqi WANG and Yongxin YANG (2018). Jinhui YANG, Nan ZHENG, Jiaqi WANG and Yongxin YANG. Comparative milk fatty acid analysis of different dairy species. International Journal of Dairy Technology (2018) 71(2) p.544-550. doi: 10.1111/1471-0307.12443. International Journal of Dairy Technology.

Showing metabocard for 7Z,14Z-eicosadienoic acid (BMDB0062594)

Structure for BMDB0062594 (7Z,14Z-eicosadienoic acid)