P. aeruginosa Metabolome Database: DG(16:1(9Z)/19:0/0:0) (PAMDB006455)

Identification Taxonomy Physical Properties Biological Properties Spectra Concentrations Links References Enzymes Transporters

Proteins (3280)

Record Information

Version

1.0

Update Date

1/22/2018 12:54:54 PM

Metabolite ID

PAMDB006455

Identification

Name:

DG(16:1(9Z)/19:0/0:0)

Description:

DG(16:1(9Z)/19:0/0:0) 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(16:1(9Z)/19:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.

Structure

🔍MOL SDF PDB SMILES InChI View Structure

Synonyms:

Not Available

Chemical Formula:

C₃₈H₇₂O₅

Average Molecular Weight:

608.989

Monoisotopic Molecular Weight:

608.537975418

InChI Key:

YFMYUYNLURJGEB-MHQXOEDOSA-N

InChI:

InChI=1S/C38H72O5/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-38(41)43-35-36(39)34-42-37(40)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h14,16,36,39H,3-13,15,17-35H2,1-2H3/b16-14-/t36-/m0/s1

CAS number:

Not Available

IUPAC Name:

(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-hydroxypropyl nonadecanoate

Traditional IUPAC Name:

(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-hydroxypropyl nonadecanoate

SMILES:

[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCC

Chemical Taxonomy

Taxonomy Description

This compound 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 oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State:

Not Available

Charge:

Melting point:

Not Available

Experimental Properties:

Property	Value	Source

Predicted Properties

Property	Value	Source
Water Solubility	1.63e-05 mg/mL	ALOGPS
logP	10.26	ALOGPS
logP	12.97	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	36	ChemAxon
Refractivity	182.62 m³·mol^-1	ChemAxon
Polarizability	80.87 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations:

Membrane

Reactions:

Pathways:

Not Available

Spectra

Spectra:

Spectrum Type	Description	Splash Key
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-1096023000-6c85620be632ee8032a4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06s9-3093020000-eb640e33704d18b74be2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-2190220000-65983797bb0f3e1eb049	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zia-0091001000-3c3b32cba1b193b67fd0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ug1-1091000000-e60509b7e9c98ba76883	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zia-2090000000-daacdb4439a1c7ac4e28	View in MoNA

References

References:

Yurtsever D. (2007). Fatty acid methyl ester profiling of Enterococcus and Esherichia coli for microbial source tracking. M.sc. Thesis. Villanova University: U.S.A

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
CHEBI ID	Not Available
HMDB ID	Not Available
Pubchem Compound ID	Not Available
Kegg ID	Not Available
ChemSpider ID	Not Available
Wikipedia ID	Not Available
BioCyc ID	Not Available

DG(16:1(9Z)/19:0/0:0) (PAMDB006455)

Structure for DG(16:1(9Z)/19:0/0:0) (PAMDB006455)