Showing Compound DG(i-24:0/i-20:0/0:0) (FDB066522)

Record Information

Version

1.0

Creation date

2019-08-09 23:28:47 UTC

Update date

2020-04-06 23:40:34 UTC

Primary ID

FDB066522

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

DG(i-24:0/i-20:0/0:0)

Description

DG(i-24:0/i-20:0/0:0) 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(i-24:0/i-20:0/0:0) is also a substrate of diacylglycerol kinase. 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
(2S)-3-Hydroxy-2-[(18-methylnonadecanoyl)oxy]propyl 22-methyltricosanoic acid	Generator, HMDB
1-isotetracosanoyl-2-isoeicosanoyl-sn-glycerol	SMPDB, HMDB
Dag(44:0)	SMPDB, HMDB
Dag(i-24:0/i-20:0)	SMPDB, HMDB
DG(44:0)	SMPDB, HMDB
DG(i-24:0/i-20:0)	SMPDB, HMDB
DG(i-24:0/i-20:0/0:0)	SMPDB
Diacylglycerol	SMPDB, HMDB
Diacylglycerol(44:0)	SMPDB, HMDB
Diacylglycerol(i-24:0/i-20:0)	SMPDB, HMDB

Showing 1 to 10 of 11 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.3e-05 g/L	ALOGPS
logP	10.58	ALOGPS
logP	17.02	ChemAxon
logS	-7.8	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	44	ChemAxon
Refractivity	222.81 m³·mol⁻¹	ChemAxon
Polarizability	100.06 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

C47H92O5

IUPAC name

(2S)-3-hydroxy-2-[(18-methylnonadecanoyl)oxy]propyl 22-methyltricosanoate

InChI Identifier

InChI=1S/C47H92O5/c1-43(2)37-33-29-25-21-17-13-9-7-5-6-8-10-15-19-23-27-31-35-39-46(49)51-42-45(41-48)52-47(50)40-36-32-28-24-20-16-12-11-14-18-22-26-30-34-38-44(3)4/h43-45,48H,5-42H2,1-4H3/t45-/m0/s1

InChI Key

OXROBBFCHLDRDW-GWHBCOKCSA-N

Isomeric SMILES

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

Average Molecular Weight

737.248

Monoisotopic Molecular Weight

736.694476062

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

Not Available

Ontology

Disposition

Source:

Endogenous

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(i-24:0/i-20:0/0:0), TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	DG(i-24:0/i-20:0/0:0), TBDMS_1_1, 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	splash10-0udi-0000000900-471203bec85cd15112fd	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-016r-0009900900-4e8b1705dce7bcb88bd6	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gdi-0009900900-64b733442be1d89ff41a	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000900-a2748a9f97c9302a930f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-016r-0008800900-b05ba1554d9ca2ef9ee4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gdi-0008800900-85e3684170b1dc16f160	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-029i-1009200500-ee672582437b1be635ab	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014r-2009000000-e185660f6b0b7e849bc0	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02td-1019000000-ddb35faf3f6e19439534	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000900-18f8c50dd7f77c625b40	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000900-18f8c50dd7f77c625b40	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0007-0009600100-89161a0c1177f1db5a11	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kk-1098100700-901ede5e91eec1613e2d	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00mk-3295200200-15be7ef348cbea3c8009	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kbb-9434100000-a1564334cf23b95d4d7f	2021-09-25	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

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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(i-24:0/i-20:0/0:0) (FDB066522)

Structure for FDB066522 (DG(i-24:0/i-20:0/0:0))