Showing Compound DG(18:1n9/0:0/18:3n3) (FDB098670)

Record Information

Version

1.0

Creation date

2020-04-05 06:03:12 UTC

Update date

2020-04-06 23:42:08 UTC

Primary ID

FDB098670

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

DG(18:1n9/0:0/18:3n3)

Description

DG(18:1n9/0:0/18:3n3) 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
(2R)-2-Hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid	HMDB
1-(9Z-Octadecenoyl)-3-(9Z,12Z,15Z-octadeatrienoyl)-sn-glycerol	HMDB
1-O-Oleoyl-3-O-a-linolenoyl-L-glycerol	HMDB
1-O-Oleoyl-3-O-α-linolenoyl-L-glycerol	HMDB
1-Oleoyl-3-a-linolenoyl-sn-glycerol	HMDB
DAG(18:1/0:0/18:3)	HMDB
DAG(18:1N9/0:0/18:3N3)	HMDB
DAG(18:1W9/0:0/18:3W3)	HMDB
DAG(36:4)	HMDB
DG(18:1/0:0/18:3)	HMDB

Showing 1 to 10 of 19 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.8e-05 g/L	ALOGPS
logP	9.81	ALOGPS
logP	12.33	ChemAxon
logS	-7.5	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	34	ChemAxon
Refractivity	190.57 m³·mol⁻¹	ChemAxon
Polarizability	79.36 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

C39H68O5

IUPAC name

(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

InChI Identifier

InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,37,40H,3-4,6,8-10,12,14-16,21-36H2,1-2H3/b7-5-,13-11-,19-17-,20-18-/t37-/m0/s1

InChI Key

GFFNKKHWIUCOAF-LGRGBMOQSA-N

Isomeric SMILES

[H][C@@](O)(COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

Average Molecular Weight

616.968

Monoisotopic Molecular Weight

616.50667529

Classification

Description

Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Lineolic acids and derivatives

Direct Parent

Lineolic acids and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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(18:1n9/0:0/18:3n3), 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00ds-5392202000-4c21727b6823d3b36e78	Spectrum
Predicted GC-MS	DG(18:1n9/0:0/18:3n3), non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	DG(18:1n9/0:0/18:3n3), TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	DG(18:1n9/0:0/18:3n3), "DG(18:1n9/0:0/18:3n3),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	splash10-014i-1097027000-44a07039fd742a346687	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00rj-2195010000-8eb5e02ce2d1e80f592f	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0191300000-0f9ff912b52c9ea13dc2	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-02ai-0091004000-3a74b3f753b492cdf87b	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01q9-1091000000-c6e0747a5a2b5aa4ec53	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08j0-2090000000-d80e4dcc2dbf3a1080c8	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00lr-2029005000-e86efb2931e40a6d407f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06dr-5069001000-4d32b88553c99f07fde8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-2091000000-143f69d8dc232e9e5097	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-2039266000-787ce1428a7f31516e91	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fri-2359150000-b1a8d2904009bb1978c4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-1459010000-cba67e1473f51820dee9	2021-09-22	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

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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(18:1n9/0:0/18:3n3) (FDB098670)

Structure for FDB098670 (DG(18:1n9/0:0/18:3n3))