Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:10:48 UTC

Update Date

2022-11-23 22:09:54 UTC

HMDB ID

HMDB0252302

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Flesinoxan

Description

Flesinoxan belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group. Based on a literature review a significant number of articles have been published on Flesinoxan. This compound has been identified in human blood as reported by (PMID: 31557052 ). Flesinoxan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Flesinoxan is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL SDF PDB SMILES InChI

View in JSmol View Stereo Labels

Synonyms

Value	Source
p-Fluoro-N-(2-(4-(2-(hydroxymethyl)-1,4-benzodioxan-5-yl)-1-piperazinyl)ethyl)benzamide	HMDB

Chemical Formula

C₂₂H₂₆FN₃O₄

Average Molecular Weight

415.465

Monoisotopic Molecular Weight

415.190734492

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C22H26FN3O4/c23-17-6-4-16(5-7-17)22(28)24-8-9-25-10-12-26(13-11-25)19-2-1-3-20-21(19)29-15-18(14-27)30-20/h1-7,18,27H,8-15H2,(H,24,28)

InChI Key

NYSDRDDQELAVKP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

N-arylpiperazines

Alternative Parents

Substituents

N-arylpiperazine
Benzo-1,4-dioxane
Benzodioxane
4-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Benzamide
Benzoic acid or derivatives
Benzoyl
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Alkyl aryl ether
Fluorobenzene
Halobenzene
N-alkylpiperazine
Benzenoid
Aryl fluoride
Aryl halide
Para-dioxin
Monocyclic benzene moiety
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Carboxamide group
Ether
Carboxylic acid derivative
Oxacycle
Azacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Organic nitrogen compound
Primary alcohol
Alcohol
Amine
Organohalogen compound
Organofluoride
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Not Available

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	196.583	30932474
DeepCCS	[M-H]-	194.225	30932474
DeepCCS	[M-2H]-	228.384	30932474
DeepCCS	[M+Na]+	203.611	30932474
AllCCS	[M+H]+	197.9	32859911
AllCCS	[M+H-H2O]+	195.6	32859911
AllCCS	[M+NH4]+	200.0	32859911
AllCCS	[M+Na]+	200.6	32859911
AllCCS	[M-H]-	194.4	32859911
AllCCS	[M+Na-2H]-	194.7	32859911
AllCCS	[M+HCOO]-	195.1	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8020461

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Flesinoxan

METLIN ID

Not Available

PubChem Compound

9844747

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Flesinoxan (HMDB0252302)

MOL for HMDB0252302 (Flesinoxan)

3D MOL for HMDB0252302 (Flesinoxan)

3D SDF for HMDB0252302 (Flesinoxan)

3D-SDF for HMDB0252302 (Flesinoxan)

PDB for HMDB0252302 (Flesinoxan)

3D PDB for HMDB0252302 (Flesinoxan)

SMILES for HMDB0252302 (Flesinoxan)

INCHI for HMDB0252302 (Flesinoxan)

Structure for HMDB0252302 (Flesinoxan)

3D Structure for HMDB0252302 (Flesinoxan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices