ChemFOnt: Showing chemical card for 12E, 14E-Octadecadienoic acid (CFc000284272)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:38:17 UTC

Chemfont ID

CFc000284272

Molecule Identification

Common Name

12E, 14E-Octadecadienoic acid

Definition

(2S)-2-(nonadecanoyloxy)-3-(tridecanoyloxy)propyl (5Z)-icosa-5,8,11,14,17-pentaenoate belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Based on a literature review very few articles have been published on (2S)-2-(nonadecanoyloxy)-3-(tridecanoyloxy)propyl (5Z)-icosa-5,8,11,14,17-pentaenoate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-2-(Nonadecanoyloxy)-3-(tridecanoyloxy)propyl (5Z)-icosa-5,8,11,14,17-pentaenoic acid	Generator

Chemical Formula

C₅₅H₉₆O₆

Average Molecular Weight

853.367

Monoisotopic Molecular Weight

852.720690811

IUPAC Name

(2S)-2-(nonadecanoyloxy)-3-(tridecanoyloxy)propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

Traditional Name

(2S)-2-(nonadecanoyloxy)-3-(tridecanoyloxy)propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

CAS Registry Number

None

SMILES

[H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-24-26-28-30-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h7,10,16,19,24,26,30-31,36,39,52H,4-6,8-9,11-15,17-18,20-23,25,27-29,32-35,37-38,40-51H2,1-3H3/b10-7-,19-16-,26-24-,31-30-,39-36-/t52-/m0/s1

InChI Key

KTDQXVPKYOJWOG-SUMWWSLLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

Alternative Parents

Substituents

Triacyl-sn-glycerol
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
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

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0304756)

Food

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	6.4e-06 g/L	ALOGPS
logP	10.76	ALOGPS
logP	18.89	ChemAxon
logS	-8.1	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	49	ChemAxon
Refractivity	265.28 m³·mol⁻¹	ChemAxon
Polarizability	111.03 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

HMDB0304756

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 12E, 14E-Octadecadienoic acid (CFc000284272)

MOL for CFc000284272 (12E, 14E-Octadecadienoic acid)

3D MOL for CFc000284272 (12E, 14E-Octadecadienoic acid)

3D SDF for CFc000284272 (12E, 14E-Octadecadienoic acid)

3D-SDF for CFc000284272 (12E, 14E-Octadecadienoic acid)

PDB for CFc000284272 (12E, 14E-Octadecadienoic acid)

3D PDB for CFc000284272 (12E, 14E-Octadecadienoic acid)

SMILES for CFc000284272 (12E, 14E-Octadecadienoic acid)

INCHI for CFc000284272 (12E, 14E-Octadecadienoic acid)

Structure for CFc000284272 (12E, 14E-Octadecadienoic acid)

3D Structure for CFc000284272 (12E, 14E-Octadecadienoic acid)