Showing Compound DG(8:0/14:0/0:0) (FDB064875)

Record Information

Version

1.0

Creation date

2019-08-09 19:50:09 UTC

Update date

2020-04-06 23:40:24 UTC

Primary ID

FDB064875

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

DG(8:0/14:0/0:0)

Description

DG(8:0/14:0/0:0) 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(8:0/14:0/0:0) 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)-1-Hydroxy-3-(octanoyloxy)propan-2-yl tetradecanoic acid	HMDB
1-Capryloyl-2-myristoyl-sn-glycerol	HMDB
1-capryloyl-2-myristoyl-sn-glycerol	SMPDB, HMDB
1-Capryloyl-2-tetradecanoyl-sn-glycerol	HMDB
1-Octanoyl-2-myristoyl-sn-glycerol	HMDB
DAG(22:0)	HMDB
Dag(22:0)	SMPDB, HMDB
DAG(8:0/14:0)	HMDB
DAG(8:0/14:0/0:0)	HMDB
Dag(8:0/14:0/0:0)	SMPDB, HMDB

Showing 1 to 10 of 22 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.00015 g/L	ALOGPS
logP	7.53	ALOGPS
logP	7.56	ChemAxon
logS	-6.5	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	24	ChemAxon
Refractivity	121.69 m³·mol⁻¹	ChemAxon
Polarizability	53.75 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

C25H48O5

IUPAC name

(2S)-1-hydroxy-3-(octanoyloxy)propan-2-yl tetradecanoate

InChI Identifier

InChI=1S/C25H48O5/c1-3-5-7-9-10-11-12-13-14-16-18-20-25(28)30-23(21-26)22-29-24(27)19-17-15-8-6-4-2/h23,26H,3-22H2,1-2H3/t23-/m0/s1

InChI Key

ROYCWMXNUZXVLE-QHCPKHFHSA-N

Isomeric SMILES

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

Average Molecular Weight

428.654

Monoisotopic Molecular Weight

428.350174646

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(8:0/14:0/0:0), 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0h50-8933700000-fbe47abd50fa805751d1	Spectrum
Predicted GC-MS	DG(8:0/14:0/0:0), non-derivatized, 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	splash10-0002-0000900000-250946eae5c5cc181e29	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0w2r-0090400000-3985ed03456e00dac437	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ue1-0090400000-af19d72942d2dfff469e	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000900000-4c8a6520a175e3513901	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000900000-4c8a6520a175e3513901	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ai0-0197100000-e1c92145e8ca0f811714	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03g0-1290300000-97219d1f0bed104d41d0	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dr-5490000000-12696c3dc1632397f951	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bvj-9420000000-8688253b4047fc77b929	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-3592600000-d595bd376a335879cb86	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004l-3980000000-c9815a4b48b96706d32c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-1920000000-3e8134eede110d93b72b	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000900000-10aeaa4b173306c1cf7d	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0w2r-0090400000-869af3fafc4049d54af1	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ue1-0090400000-12a27cd8e082f9261ad5	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

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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

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Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound DG(8:0/14:0/0:0) (FDB064875)

Structure for FDB064875 (DG(8:0/14:0/0:0))