P. aeruginosa Metabolome Database: DG(18:1(11Z)/0:0/18:1(9Z)) (PAMDB006459)

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

Proteins (3280)

Record Information

Version

1.0

Update Date

1/22/2018 11:54:54 AM

Metabolite ID

PAMDB006459

Identification

Name:

DG(18:1(11Z)/0:0/18:1(9Z))

Description:

DG(18:1(11Z)/0:0/18:1(9Z)) 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.

Structure

🔍MOL SDF PDB SMILES InChI View Structure

Synonyms:

Not Available

Chemical Formula:

C₃₉H₇₂O₅

Average Molecular Weight:

621

Monoisotopic Molecular Weight:

620.537975418

InChI Key:

SRHKYLVXCXLCRK-SLLMOJSDSA-N

InChI:

InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,18,20,37,40H,3-12,14,16-17,19,21-36H2,1-2H3/b15-13-,20-18-/t37-/m1/s1

CAS number:

Not Available

IUPAC Name:

(2R)-3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl (11Z)-octadec-11-enoate

Traditional IUPAC Name:

(2R)-3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl (11Z)-octadec-11-enoate

SMILES:

[H][C@@](CO)(COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

Chemical Taxonomy

Taxonomy Description

Not Available

Kingdom

Not Available

Super Class

Not Available

Class

Not Available

Sub Class

Not Available

Direct Parent

Not Available

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Not Available

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	1.25e-05 mg/mL	ALOGPS
logP	10.25	ALOGPS
logP	13.06	ChemAxon
logS	-7.7	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	36	ChemAxon
Refractivity	188.34 m³·mol^-1	ChemAxon
Polarizability	81.66 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	Not Available

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(18:1(11Z)/0:0/18:1(9Z)) (PAMDB006459)

Structure for DG(18:1(11Z)/0:0/18:1(9Z)) (PAMDB006459)