P. aeruginosa Metabolome Database: DG(12:0(3-OH)/18:1(9Z)/0:0) (PAMDB006876)

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

PAMDB006876

Identification

Name:

DG(12:0(3-OH)/18:1(9Z)/0:0)

Description:

DG(12:0(3-OH)/18:1(9Z)/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(12:0(3-OH)/18:1(9Z)/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:

C₃₃H₆₂O₆

Average Molecular Weight:

554.853

Monoisotopic Molecular Weight:

554.454639716

InChI Key:

BPODHYBQHQVWEP-RHKBQCMMSA-N

InChI:

InChI=1S/C33H62O6/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-32(36)38-28-31(35)29-39-33(37)27-30(34)25-23-21-19-10-8-6-4-2/h14-15,30-31,34-35H,3-13,16-29H2,1-2H3/b15-14-/t30?,31-/m1/s1

CAS number:

Not Available

IUPAC Name:

(2R)-2-hydroxy-3-[(3-hydroxydodecanoyl)oxy]propyl (9Z)-octadec-9-enoate

Traditional IUPAC Name:

(2R)-2-hydroxy-3-[(3-hydroxydodecanoyl)oxy]propyl (9Z)-octadec-9-enoate

SMILES:

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

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 alcohol
Beta-hydroxy acid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Hydroxy acid
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Alcohol
Organooxygen compound
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	7.24e-05 mg/mL	ALOGPS
logP	8.59	ALOGPS
logP	9.52	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	13.61	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	161.13 m³·mol^-1	ChemAxon
Polarizability	71.12 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:

2 DG(12:0(3-OH)/18:1(9Z)/0:0) + Cytidine triphosphate + Hydrogen ion >2 CDP-DG(12:0(3-OH)/18:1(9Z)) + Pyrophosphate

Pathways:

Not Available

Spectra

Spectra:

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(12:0(3-OH)/18:1(9Z)/0:0) (PAMDB006876)

Structure for DG(12:0(3-OH)/18:1(9Z)/0:0) (PAMDB006876)