Showing Compound DG(21:0/0:0/i-15:0) (FDB066252)

Record Information

Version

1.0

Creation date

2019-08-09 22:55:01 UTC

Update date

2020-04-06 23:40:32 UTC

Primary ID

FDB066252

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

DG(21:0/0:0/i-15:0)

Description

DG(21:0/0:0/i-15:0) 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. It is involved in the phospholipid metabolic pathway.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1-Heneicosyloyl-3-isopentadecanoyl-sn-glycerol	HMDB
DAG(21:0/0:0/I-15:0)	HMDB
DAG(36:0)	HMDB
DG(21:0/0:0/i-15:0)	Lipid Annotator
DG(36:0)	HMDB
Diacylglycerol	HMDB
Diacylglycerol(21:0/0:0/i-15:0)	HMDB
Diacylglycerol(36:0)	HMDB
Diglyceride	HMDB

Showing 1 to 9 of 9 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.7e-05 g/L	ALOGPS
logP	10.27	ALOGPS
logP	13.62	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	13.63	ChemAxon
pKa (Strongest Basic)	-3.4	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	37	ChemAxon
Refractivity	186.05 m³·mol⁻¹	ChemAxon
Polarizability	84.26 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

(2R)-2-hydroxy-3-[(13-methyltetradecanoyl)oxy]propyl henicosanoate

InChI Identifier

InChI=1S/C39H76O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26-29-32-38(41)43-34-37(40)35-44-39(42)33-30-27-24-21-18-19-22-25-28-31-36(2)3/h36-37,40H,4-35H2,1-3H3/t37-/m1/s1

InChI Key

JKNZKCPQASGQKD-DIPNUNPCSA-N

Isomeric SMILES

[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC(C)C

Average Molecular Weight

625.032

Monoisotopic Molecular Weight

624.569275547

Classification

Description

Belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Diradylglycerols

Direct Parent

1,3-diacylglycerols

Alternative Parents

Substituents

1,3-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Ingestion

Biological location:

Subcellular:

Cell membrane

Source:

Biological:

Animal

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

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(21:0/0:0/i-15:0), 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05as-7912201000-f90e100eb8e0eb50fafb	Spectrum
Predicted GC-MS	DG(21:0/0:0/i-15:0), TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	DG(21:0/0:0/i-15:0), "DG(21:0/0:0/i-15:0),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	splash10-004i-5156109000-773edb40276d969745cf	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9135102000-9bcbbe2a26c39d653635	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9211000000-76d2894498d25d9e3ad9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0046009000-635c811528ecb0bbf46f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00fu-3079002000-cc9d0d66511b2c287120	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0adl-2289000000-b46879cafd4751430085	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

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

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound DG(21:0/0:0/i-15:0) (FDB066252)

Structure for FDB066252 (DG(21:0/0:0/i-15:0))