Showing Compound DG(20:0/16:0/0:0) (FDB024552)

Record Information

Version

1.0

Creation date

2011-09-21 00:45:50 UTC

Update date

2020-04-06 23:43:30 UTC

Primary ID

FDB024552

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

DG(20:0/16:0/0:0)

Description

DG(20:0/16:0/0:0) 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. DG(20:0/16:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Search:

Synonym	Source
1-Arachidonyl-2-palmitoyl-sn-glycerol	HMDB
1-arachidonyl-2-palmitoyl-sn-glycerol	hmdb
1-Eicosanoyl-2-hexadecanoyl-sn-glycerol	HMDB
DAG(20:0/16:0)	HMDB
DAG(36:0)	HMDB
DG(20:0/16:0)	HMDB
DG(20:0/16:0/0:0)	Lipid Annotator
DG(36:0)	HMDB
Diacylglycerol	HMDB
Diacylglycerol(20:0/16:0)	HMDB

Showing 1 to 10 of 12 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.7e-05 g/L	ALOGPS
logP	10.36	ALOGPS
logP	13.78	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	14.58	ChemAxon
pKa (Strongest Basic)	-3	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	38	ChemAxon
Refractivity	186.1 m³·mol⁻¹	ChemAxon
Polarizability	83.98 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

C39H76O5

IUPAC name

(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl icosanoate

InChI Identifier

InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3/t37-/m0/s1

InChI Key

AAWNBEJOCRYVJE-QNGWXLTQSA-N

Isomeric SMILES

[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

Average Molecular Weight

625.0177

Monoisotopic Molecular Weight

624.569275542

Classification

Description

Belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Diradylglycerols

Direct Parent

1,2-diacylglycerols

Alternative Parents

Substituents

1,2-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Ingestion

Source:

Biological:

Animal

Biological location:

Tissue and substructures:

All tissues

Biofluid and excreta:

Blood

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

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(20:0/16:0/0:0), 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0079-6185579000-5410849b0d355d4bde2d	Spectrum
Predicted GC-MS	DG(20:0/16:0/0:0), TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	DG(20:0/16:0/0:0), "DG(20:0/16:0/0:0),1TMS,#1" TMS, 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	splash10-0006-0000009000-b7a4da88d31b5bcc2c45	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-09k9-0009004000-175820d6a1dc8414bd67	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-04i3-0009004000-f83ccd7e5f968b84321d	2017-10-04	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	splash10-0002-0000009000-0c5603e78a419f79d9c2	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000009000-0c5603e78a419f79d9c2	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000l-0009000000-00e0283b6154b1e7036f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000009000-4f85695573a777cd0fb7	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-09k9-0009004000-1b013aed9df805042249	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-04i3-0009004000-e49939b610506391f76d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ri-0296006000-464b560219f37c347c20	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01pa-2594002000-2e6369b866df6fdee1cf	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052k-9763000000-bcd94f1f5ec750637a68	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05fr-2079007000-ee0ba153ac3e44cb195c	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08fr-3097000000-0fbf9223b1690d1f2aed	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0btc-2194000000-a879c13e0fbb116cfd1f	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

24766096

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

53478188

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB07359

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

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Name	Gene Name	UniProt ID
2-acylglycerol O-acyltransferase 1	MOGAT1	Q96PD6
2-acylglycerol O-acyltransferase 2	MOGAT2	Q3SYC2
2-acylglycerol O-acyltransferase 3	MOGAT3	Q86VF5
Acyl-CoA wax alcohol acyltransferase 1	AWAT1	Q58HT5
Acyl-CoA wax alcohol acyltransferase 2	AWAT2	Q6E213
CDC42 binding protein kinase beta (DMPK-like)	CDC42BPB	A9JR72
CDC42-binding protein kinase beta	CDC42BPA	Q8IWQ7
Choline-phosphate cytidylyltransferase A	PCYT1A	P49585
Diacylglycerol O-acyltransferase 1	DGAT1	O75907
Diacylglycerol O-acyltransferase 2	DGAT2	Q96PD7