Showing Compound DG(18:0e/2:0/0:0) (FDB027922)

Record Information

Version

1.0

Creation date

2011-09-21 01:32:02 UTC

Update date

2015-07-21 06:59:16 UTC

Primary ID

FDB027922

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

DG(18:0e/2:0/0:0)

Description

2-Acetyl-1-octadecyl-sn-glycerol is an intermediate in ether lipid metabolism. 2-Acetyl-1-octadecyl-sn-glycerol is converted from 1-octadecyl-glycerone-3-phosphate. This is an ether lipid with a structure similar to platelet-activating factor which has an acetyl group instead of an acyl chain at the second position (SN-2). Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. [HMDB]

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 4 of 4 entries

Predicted Properties

Property	Value	Source
Water Solubility	9.8e-05 g/L	ALOGPS
logP	7.98	ALOGPS
logP	6.79	ChemAxon
logS	-6.6	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	55.76 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	112.71 m³·mol⁻¹	ChemAxon
Polarizability	50.7 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

C23H46O4

IUPAC name

(2S)-1-hydroxy-3-(octadecyloxy)propan-2-yl acetate

InChI Identifier

InChI=1S/C23H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-21-23(20-24)27-22(2)25/h23-24H,3-21H2,1-2H3/t23-/m0/s1

InChI Key

HUQABGDIJUXLRG-QHCPKHFHSA-N

Isomeric SMILES

[H][C@](CO)(COCCCCCCCCCCCCCCCCCC)OC(C)=O

Average Molecular Weight

386.6089

Monoisotopic Molecular Weight

386.33960996

Classification

Description

Belongs to the class of organic compounds known as 1-alkyl,2-acylglycerols. These are glycerides consisting of two fatty acyl chains covalently bonded to a glycerol molecule at the 1- and 2-positions through an ether and an ester linkage, respectively.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Diradylglycerols

Direct Parent

1-alkyl,2-acylglycerols

Alternative Parents

Substituents

1-alkyl,2-acylglycerol
Glycerol ether
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
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

Disposition

Route of exposure:

Enteral:

Ingestion

Animal

Process

Naturally occurring process:

Biological process:

Biochemical process:

Biochemical pathway:

Lipid metabolism pathway

Chemical reaction:

Lipid peroxidation

Role

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(18:0e/2:0/0:0), 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0udl-8941000000-8cb2d7a88d725caf4f5d	Spectrum
Predicted GC-MS	DG(18:0e/2:0/0:0), non-derivatized, 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	splash10-0670-9627000000-7c9853a7a9d5588a20f9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0690-9327000000-f5c7f9ffd36f8b2847cb	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4m-9100000000-6da2d1afb6f7eded1236	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9023000000-79d41c80f28d5627b418	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9120000000-9b18161c5955799e631f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-f5a58325622853386dc9	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

18558312

ChEMBL ID

Not Available

KEGG Compound ID

C03820

Pubchem Compound ID

13341683

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB11147

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