Showing Compound DG(20:2n6/0:0/20:4n3) (FDB098777)

Record Information

Version

1.0

Creation date

2020-04-05 06:14:48 UTC

Update date

2020-04-06 23:42:09 UTC

Primary ID

FDB098777

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

DG(20:2n6/0:0/20:4n3)

Description

DG(20:2n6/0:0/20:4n3) belongs to the family of Diacylglycerols. These are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. It is involved in the phospholipid metabolic pathway.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(2R)-2-Hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoic acid	HMDB
1-(11Z,14Z-Eicosadienoyl)-3-(8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerol	HMDB
1-Eicosadienoyl-3-eicsoatetraenoyl-sn-glycerol	HMDB
DAG(20:2/0:0/20:4)	HMDB
DAG(20:2N6/0:0/20:4N3)	HMDB
DAG(20:2W6/0:0/20:4W3)	HMDB
DAG(40:6)	HMDB
DG(20:2/0:0/20:4)	HMDB
DG(20:2n6/0:0/20:4n3)	Lipid Annotator
DG(20:2W6/0:0/20:4W3)	HMDB

Showing 1 to 10 of 17 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.3e-05 g/L	ALOGPS
logP	9.65	ALOGPS
logP	13.39	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Acidic)	13.63	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	211.21 m³·mol⁻¹	ChemAxon
Polarizability	84.8 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

Chemical Formula

C43H72O5

IUPAC name

(2R)-2-hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

InChI Identifier

InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23,25,41,44H,3-4,6,8-10,15-16,21-22,24,26-40H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-/t41-/m0/s1

InChI Key

ZLEJYIVDPRFANO-WUIAEINNSA-N

Isomeric SMILES

[H][C@@](O)(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

Average Molecular Weight

669.044

Monoisotopic Molecular Weight

668.537975418

Classification

Description

Belongs to the class of organic compounds known as other hydroxyeicosapolyenoic acids. These are hydroxyeicosapolyenoic acids which do not belong to the Hydroxyeicosapentaenoic acids, the Hydroxyeicosatetraenoic acids, or the Hydroxyeicosatrienoic acids.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Other hydroxyeicosapolyenoic acids

Alternative Parents

Substituents

Hydroxyeicosapolyenoic acid
1,3-acyl-sn-glycerol
Diacylglycerol
Diradylglycerol
Fatty acid ester
Glycerolipid
Dicarboxylic acid or derivatives
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	DG(20:2n6/0:0/20:4n3), TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	DG(20:2n6/0:0/20:4n3), 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	splash10-02tc-1067009000-0c7de490a8cdffaff2e3	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ox-3195011000-ef5fa6116380bd535f29	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0005-0191020000-9cc379eb5c8f064a9b20	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ap0-0069006000-24f404f10fa5620f5e7d	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-1059000000-40c85225d82848da7cb7	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0k9i-3098000000-d4e215cbb57410a44afd	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0300-3027096000-ea49bca9d37f3d013705	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01t9-1049031000-10547e2f6039c9410e2a	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0019000000-d47c6908b63cdedcc66f	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0aor-1009003000-c835399b6ea254e5bddb	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0m50-5049000000-11cd3c05e8ed6f22051b	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udr-3049000000-28fe54dc88cffd837942	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound DG(20:2n6/0:0/20:4n3) (FDB098777)

Structure for FDB098777 (DG(20:2n6/0:0/20:4n3))