ContaminantDB: Questiomycin A

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:43:57 UTC

Update Date

2016-11-09 01:17:54 UTC

Accession Number

CHEM024487

Identification

Common Name

Questiomycin A

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Isophenoxazine	ChEBI
3-Aminophenoxazone	Kegg
2-Amino-3-phenoxazone	HMDB
2-Amino-3H-phenoxazin-3-one	HMDB
2-Amino-phenoxazin-3-one	HMDB
2-Aminophenoxazin-3-one	HMDB
2-Aminophenoxazon	HMDB
2-Aminophenoxazone	HMDB
Acrospermum viticola toxin C	HMDB
AV toxin C	HMDB
NSC 94945	HMDB
PHX-3 CPD	HMDB
2-Acetylamino-(3H)-phenoxazin-3-one	HMDB
2-Aminophenoxazine-3-one	HMDB
Questinomycine a	HMDB
Questiomycin a	ChEBI
Questiomycin A	HMDB

Chemical Formula

C₁₂H₈N₂O₂

Average Molecular Mass

212.204 g/mol

Monoisotopic Mass

212.059 g/mol

CAS Registry Number

1916-59-2

IUPAC Name

2-amino-3H-phenoxazin-3-one

Traditional Name

2-aminophenoxazin-3-one

SMILES

NC1=CC2=NC3=CC=CC=C3OC2=CC1=O

InChI Identifier

InChI=1S/C12H8N2O2/c13-7-5-9-12(6-10(7)15)16-11-4-2-1-3-8(11)14-9/h1-6H,13H2

InChI Key

RDJXPXHQENRCNG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenoxazines. These are polycyclic aromatic compounds containing a phenoxazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a 1,4-oxazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxazines

Sub Class

Phenoxazines

Direct Parent

Phenoxazines

Alternative Parents

Substituents

Phenoxazine
Benzenoid
Heteroaromatic compound
Cyclic ketone
Azacycle
Oxacycle
Amine
Organopnictogen compound
Organic oxygen compound
Primary amine
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

phenoxazine (CHEBI:17293 )
a small molecule (ISOPHENOXAZINE )

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	0.19 g/L	ALOGPS
logP	1.06	ALOGPS
logP	1.19	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	19.95	ChemAxon
pKa (Strongest Basic)	-0.29	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.68 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	63.57 m³·mol⁻¹	ChemAxon
Polarizability	21.36 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	splash10-03e9-3950000000-170e4f3cf8ec253fbb13	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
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-000i-0910000000-f6e8b189198fb21b8fbf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-000i-0910000000-f6e8b189198fb21b8fbf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0090000000-c592ec79c93eefd902e1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0190000000-f02aff344c005054cf3c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0w90-8930000000-22e0d3ec0ba2457a6eef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-0f3befc55c4faa386e5b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0090000000-88fa56ded28a83b40872	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0r09-3910000000-68edb98bc915f41d997f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-fb1be335f42676557e20	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0090000000-fb1be335f42676557e20	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03e9-0590000000-1ba841e0e4c2e8f3ebf5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0090000000-056698109127ac4a7b16	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0090000000-056698109127ac4a7b16	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0920000000-b6773186f686365fde82	Spectrum