ContaminantDB: DG(16:0/16:0/0:0)

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

Record Information

Version

1.0

Creation Date

2016-05-26 07:34:32 UTC

Update Date

2016-11-09 01:21:30 UTC

Accession Number

CHEM036448

Identification

Common Name

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

Class

Small Molecule

Description

DG(16:0/16:0/0:0), also known as DAG(16:0/16:0) or dg(16:0/16:0/0:0), belongs to the class of organic compounds known as 1,2-dg(16:0/16:0/0:0)s. These are dg(16:0/16:0/0:0)s containing a glycerol acylated at positions 1 and 2. Thus, DG(16:0/16:0/0:0) is considered to be a diradylglycerol lipid molecule. DG(16:0/16:0/0:0) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. DG(16:0/16:0/0:0) exists in all living species, ranging from bacteria to humans. In cattle, DG(16:0/16:0/0:0) is involved in the metabolic pathway called the glycerolipid metabolism pathway.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(S)-1-(Hydroxymethyl)ethane-1,2-diyl dipalmitate	ChEBI
1,2-Dihexadecanoyl-sn-glycerol	ChEBI
DAG(16:0/16:0)	ChEBI
DAG(32:0)	ChEBI
DG(16:0/16:0)	ChEBI
DG(32:0)	ChEBI
Diacylglycerol(16:0/16:0)	ChEBI
Diacylglycerol(32:0)	ChEBI
(S)-1-(Hydroxymethyl)ethane-1,2-diyl dipalmitic acid	Generator
1,2-Dipalmitoyl-rac-glycerol	HMDB
Diacylglycerol	HMDB
Diglyceride	HMDB
1,2-Dihexadecanoyl-rac-glycerol	HMDB
DG(16:0/16:0/0:0)	Lipid Annotator

Chemical Formula

C₃₅H₆₈O₅

Average Molecular Mass

568.911 g/mol

Monoisotopic Mass

568.507 g/mol

CAS Registry Number

30334-71-5

IUPAC Name

(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl hexadecanoate

Traditional Name

diacylglycerol

SMILES

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

InChI Identifier

InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m0/s1

InChI Key

JEJLGIQLPYYGEE-XIFFEERXSA-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:82929 )
1,2-dipalmitoylglycerol (CHEBI:82929 )
Diacylglycerols (LMGL02010009 )

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	2.0e-05 g/L	ALOGPS
logP	9.91	ALOGPS
logP	12	ChemAxon
logS	-7.4	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	34	ChemAxon
Refractivity	167.7 m³·mol⁻¹	ChemAxon
Polarizability	75.44 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	splash10-0079-6359564000-2102dfe43fc5237291c4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("DG(16:0/16:0/0:0),1TMS,#1" TMS) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000090000-a6675419407dc9ffb69c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ik9-0009090000-0478d1b0b5fd64fb5417	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dr-0009090000-16d28a11ff66f8962cde	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000090000-83d3342f154c7f0771aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000090000-83d3342f154c7f0771aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0019010000-421057e3c0bc72207de0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000090000-2d16a013111540b8e126	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ik9-0008090000-edcaa6212db303a0cd31	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dr-0008090000-ac3e6604283616c64aa7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-02t9-1058090000-6a6e8437c83167cdf120	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01p9-4296130000-5ced98b657cb3473b85e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-059i-9872000000-2be02712c2db933cdcae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-1055090000-3d1e60ad379348a1a41a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-1091000000-78e78390731db63b8a58	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4r-0090000000-e4ea24e9dbd60f401937	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