Showing Compound DG(16:0/16:0/0:0) (FDB024292)

Record Information

Version

1.0

Creation date

2011-09-21 00:42:31 UTC

Update date

2020-02-24 19:11:10 UTC

Primary ID

FDB024292

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

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

Description

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

CAS Number

30334-71-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(S)-1-(Hydroxymethyl)ethane-1,2-diyl dipalmitate	ChEBI
(S)-1-(Hydroxymethyl)ethane-1,2-diyl dipalmitic acid	Generator
1,2-Dihexadecanoyl-sn-glycerol	ChEBI
1,2-dipalmitoyl-rac-glycerol	hmdb
2,3-Dihexadecanoyl-sn-glycerol	ChEBI
2,3-Dipalmitin	ChEBI
DAG(16:0/16:0)	hmdb
DG 0:0/16:0/16:0	ChEBI
DG(16:0/16:0)	hmdb
Diacylglycerol(16:0/16:0)	hmdb

Showing 1 to 10 of 10 entries

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	76.12 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

C35H68O5

IUPAC name

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

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-/m1/s1

InChI Key

JEJLGIQLPYYGEE-MGBGTMOVSA-N

Isomeric SMILES

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

Average Molecular Weight

568.9114

Monoisotopic Molecular Weight

568.506675286

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

2,3-diacyl-sn-glycerol (CHEBI:77394 )

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(16:0/16:0/0:0), 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	splash10-03fr-0097070000-33ef2c8d94f2d517968e	2016-09-19	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

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB07098

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