ContaminantDB: DG(18:0/18:0/0:0)

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 07:41:41 UTC

Update Date

2016-11-09 01:21:31 UTC

Accession Number

CHEM036508

Identification

Common Name

DG(18:0/18:0/0:0)

Class

Small Molecule

Description

DG(18:0/18:0/0:0), also known as dg(18:0/18:0/0:0) or DAG(18:0/18:0), belongs to the class of organic compounds known as 1,2-dg(18:0/18:0/0:0)s. These are dg(18:0/18:0/0:0)s containing a glycerol acylated at positions 1 and 2. Thus, DG(18:0/18:0/0:0) is considered to be a diradylglycerol lipid molecule. DG(18:0/18:0/0:0) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. DG(18:0/18:0/0:0) exists in all living organisms, ranging from bacteria to humans. DG(18:0/18:0/0:0) participates in a number of enzymatic reactions, within cattle. In particular, CDP-Ethanolamine and DG(18:0/18:0/0:0) can be converted into cytidine monophosphate and PE(18:0/18:0) through its interaction with the enzyme choline/ethanolaminephosphotransferase. In addition, CDP-Choline and DG(18:0/18:0/0:0) can be converted into cytidine monophosphate and PC(18:0/18:0); which is catalyzed by the enzyme choline/ethanolaminephosphotransferase. In cattle, DG(18:0/18:0/0:0) is involved in the metabolic pathway called phosphatidylcholine biosynthesis PC(18:0/18:0) pathway.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(-)-(S)-Glycerin-1,2-distearat	HMDB
(2S)-1,2-Bis-O-stearylglycerol	HMDB
(2S)-3-Hydroxypropane-1,2-diyl distearoate	HMDB
(S)-(-)-1,2-Distearoyl-sn-glycerol	HMDB
(S)-1,2-Dioctadecanoylglycerol	HMDB
(S)-1,2-Distearoylglycerol	HMDB
(S)-2,3-Bis-stearoyloxy-propan-1-ol	HMDB
1,2-Di-O-stearoyl-sn-glycerol	HMDB
1,2-Distearoyl-sn-glycerol	HMDB
Diacyl glycerol	HMDB
(2S)-3-Hydroxypropane-1,2-diyl distearoic acid	HMDB
DAG(36:0)	HMDB
DAG(18:0/18:0)	HMDB
Diacylglycerol(36:0)	HMDB
Diacylglycerol(18:0/18:0)	HMDB
Diglyceride	HMDB
DG(18:0/18:0)	HMDB
1,2-Distearoyl-rac-glycerol	HMDB
Diacylglycerol	HMDB
1,2-Dioctadecanoyl-rac-glycerol	HMDB
DG(36:0)	HMDB
DG(18:0/18:0/0:0)	Lipid Annotator

Chemical Formula

C₃₉H₇₆O₅

Average Molecular Mass

625.018 g/mol

Monoisotopic Mass

624.569 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl octadecanoate

Traditional Name

diacyl glycerol

SMILES

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

InChI Identifier

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

InChI Key

UHUSDOQQWJGJQS-QNGWXLTQSA-N

Chemical Taxonomy

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

1,2-diacyl-sn-glycerol (CHEBI:41847 )
diacylglycerol 36:0 (CHEBI:41847 )
Diacylglycerols (LMGL02010037 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	83.2 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-03dr-5151956000-f3cfe411b34b1c221b64	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("DG(18:0/18:0/0:0),1TMS,#1" TMS) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 22V, positive	splash10-0a4i-0000009000-8e2b49808d5e3ba8021b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 29V, positive	splash10-0a4i-7440009000-7ae5fe88175fdeb6fb5f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 37V, positive	splash10-0a5a-9310001000-85fce82520a3cc11397a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 52V, positive	splash10-0ac1-9100000000-a1f2263667fdc881e94c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 59V, positive	splash10-0ac1-9100000000-3d9ba6996495929e12f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000009000-b7a4da88d31b5bcc2c45	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-0009009000-1ba3fc9d6773d912e0ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0009009000-e19946aa33b3b6470f09	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05r3-1049008000-49dcad482d1f6cdbdb6c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-066u-3197102000-2f093b5f0a07bfed3cb4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0693-9373000000-93a030c229e94346a6e1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00e9-1054009000-050434164c58cd42a01a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-2095001000-85b9d03fc704e33c4ca1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00lr-1091000000-17b8d9f52bf6076415d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000009000-4f85695573a777cd0fb7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-0008009000-7bc5dee7fe55e1f72047	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0008009000-0348034e2d9f82dbea4a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000009000-0c5603e78a419f79d9c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000009000-0c5603e78a419f79d9c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0009001000-1fc1ebe517eccab43dab	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0007158

FooDB ID

FDB024352

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

41847

PubChem Compound ID

9543705

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

ECMDB21466

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

DG(18:0/18:0/0:0) (CHEM036508)

Structure for CHEM036508: DG(18:0/18:0/0:0)