ContaminantDB: Pseudomonine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 05:00:21 UTC

Update Date

2016-11-09 01:21:09 UTC

Accession Number

CHEM034550

Identification

Common Name

Pseudomonine

Class

Small Molecule

Description

Pseudomonine is found in fishes. Pseudomonine is an alkaloid from cultures of Pseudomonas fluorescens AH2 isolated from spoiled Nile perch from Lake Victoria.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy-N-{2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-3-oxo-1,2-oxazolidin-4-yl}benzene-1-carboximidate	HMDB
Pseudomonine	MeSH

Chemical Formula

C₁₆H₁₈N₄O₄

Average Molecular Mass

330.339 g/mol

Monoisotopic Mass

330.133 g/mol

CAS Registry Number

172923-94-3

IUPAC Name

2-hydroxy-N-{2-[2-(1H-imidazol-4-yl)ethyl]-5-methyl-3-oxo-1,2-oxazolidin-4-yl}benzamide

Traditional Name

2-hydroxy-N-{2-[2-(1H-imidazol-4-yl)ethyl]-5-methyl-3-oxo-1,2-oxazolidin-4-yl}benzamide

SMILES

CC1ON(CCC2=CNC=N2)C(=O)C1NC(=O)C1=C(O)C=CC=C1

InChI Identifier

InChI=1S/C16H18N4O4/c1-10-14(19-15(22)12-4-2-3-5-13(12)21)16(23)20(24-10)7-6-11-8-17-9-18-11/h2-5,8-10,14,21H,6-7H2,1H3,(H,17,18)(H,19,22)

InChI Key

XYEWTJQWOJBDBL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Salicylamide
Salicylic acid or derivatives
Benzamide
Benzoic acid or derivatives
Benzoyl
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Oxazolidinone
Benzenoid
Heteroaromatic compound
Azole
Vinylogous acid
Imidazole
Isoxazolidine
Carboxamide group
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Oxacycle
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.64 g/L	ALOGPS
logP	1.08	ALOGPS
logP	0.9	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	8.19	ChemAxon
pKa (Strongest Basic)	6.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	107.55 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	85 m³·mol⁻¹	ChemAxon
Polarizability	33.06 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9810000000-2afaeb864dbbccf9a295	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0006-9723000000-95363b07884822775aaf	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000t-9307000000-825490c91b72af8ddc63	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-2911000000-5df1831cc351f2211f47	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6t-9100000000-4fb6765e98ec90a6ffe7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0924000000-0231dc834b47ca7d6e10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-6912000000-15892bf148d7bdc37550	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9500000000-e62a606994d2c0a9e58f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-1409000000-44f247efb610e8327bd0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-9712000000-9696246936a231084222	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9200000000-edc685c91d5e6271196f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1619000000-fd28f0dab7a46b30955d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00ko-6962000000-51fc425c3ff1b2c1f462	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9210000000-2c5734b2390ae018c58e	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0041438

FooDB ID

FDB021389

Phenol Explorer ID

Not Available

KNApSAcK ID

C00057144

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

154353

ChEBI ID

Not Available

PubChem Compound ID

177258

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Pseudomonine (CHEM034550)

Structure for CHEM034550: Pseudomonine