P. aeruginosa Metabolome Database: Pseudopaline (PAMDB120661)

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

PAMDB120661

Identification

Name:

Pseudopaline

Description:

Not Available

Structure

🔍MOL SDF PDB SMILES InChI View Structure

Synonyms:

(1-carboxy-3-((1-carboxy-2-(1H-imidazol-4-yl)ethyl)amino)propyl)glutamic acid

Chemical Formula:

C₁₅H₂₂N₄O₈

Average Molecular Weight:

386.3572

Monoisotopic Molecular Weight:

386.1438

InChI Key:

RLSXUJSGKUUKFH-UHFFFAOYSA-N

InChI:

InChI=1S/C15H22N4O8/c20-12(21)2-1-9(13(22)23)19-10(14(24)25)3-4-17-11(15(26)27)5-8-6-16-7-18-8/h6-7,9-11,17,19H,1-5H2,(H,16,18)(H,20,21)(H,22,23)(H,24,25)(H,26,27)

CAS number:

Not Available

IUPAC Name:

Not Available

Traditional IUPAC Name:

Not Available

SMILES:

OC(C(NC(CCNC(CC1=CNC=N1)C(O)=O)C(O)=O)CCC(O)=O)=O

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:

Not Available

Melting point:

Not Available

Experimental Properties:

Not Available

Predicted Properties

Property	Value	Source
Boiling Point	1349.36 [K]	ChemDraw
Melting Point	1166.78 [K}	ChemDraw
Critical Temp	1130.12 [K]	ChemDraw
Critical Pres	26.14 [Bar]	ChemDraw
Critical Vol	1023.5 [cm3/mol]	ChemDraw
Gibbs Energy	-869.45 [kJ/mol]	ChemDraw
Log P	-2.9	ChemDraw
MR	87.2 [cm3/mol]	ChemDraw
Heat of Form	-1407.4 [kJ/mol]	ChemDraw
tPSA	197.65	ChemDraw
CLogP	5.0576	ChemDraw
CMR	8.9652	ChemDraw

Biological Properties

Cellular Locations:

Not Available

Reactions:

Not Available

Pathways:

Not Available

Spectra

Spectra:

Not Available

References

References:

Lepine F, Milot S, Deziel E, He J, Rahme LG. Electrospray/Mass Spectrometric Identification and Analysis of 4-Hydroxy-2-Alkylquinolines (HAQs) Produced by Pseudomonas aeruginosa . Appl Microbiol Biotechnol. 2010; 86(5):1323-36. Pubmed: 15144975

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Not Available

Pseudopaline (PAMDB120661)

Structure for 2-Ketobutyric acid (PAMDB120661)