Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 14:12:28 UTC |
---|
Update Date | 2021-09-26 23:08:59 UTC |
---|
HMDB ID | HMDB0254762 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | Mitonafide |
---|
Description | Mitonafide belongs to the class of organic compounds known as nitronaphthalenes. These are polycyclic aromatic compounds containing a naphthalene moiety substituted by one or more nitro groups. Based on a literature review a significant number of articles have been published on Mitonafide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Mitonafide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mitonafide 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 | CN(C)CCN1C(=O)C2=CC=CC3=CC(=CC(C1=O)=C23)[N+]([O-])=O InChI=1S/C16H15N3O4/c1-17(2)6-7-18-15(20)12-5-3-4-10-8-11(19(22)23)9-13(14(10)12)16(18)21/h3-5,8-9H,6-7H2,1-2H3 |
---|
Synonyms | Value | Source |
---|
2-(2-(Dimethylamino)ethyl)-5-nitro-1H-benz(de)isoquinoline-1,3(2H)-dione | MeSH | 2-Dimethylaminoethylbenzo(de)isoquinoline-1,3-dione hydrochloride | MeSH | 5-Nitro-2-(2-dimethylaminoethyl)benzo(de)isoquinoline-1,3-dione | MeSH | N-(2-Dimethylaminoethyl)-3-nitro-naphthalimide | MeSH | N-(2-Dimethylaminoethyl)-3-nitronaphthalimide | MeSH |
|
---|
Chemical Formula | C16H15N3O4 |
---|
Average Molecular Weight | 313.313 |
---|
Monoisotopic Molecular Weight | 313.106255975 |
---|
IUPAC Name | 3-[2-(dimethylamino)ethyl]-11-nitro-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione |
---|
Traditional Name | 3-[2-(dimethylamino)ethyl]-11-nitro-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione |
---|
CAS Registry Number | Not Available |
---|
SMILES | CN(C)CCN1C(=O)C2=CC=CC3=CC(=CC(C1=O)=C23)[N+]([O-])=O |
---|
InChI Identifier | InChI=1S/C16H15N3O4/c1-17(2)6-7-18-15(20)12-5-3-4-10-8-11(19(22)23)9-13(14(10)12)16(18)21/h3-5,8-9H,6-7H2,1-2H3 |
---|
InChI Key | XXVLKDRPHSFIIB-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as nitronaphthalenes. These are polycyclic aromatic compounds containing a naphthalene moiety substituted by one or more nitro groups. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Naphthalenes |
---|
Sub Class | Nitronaphthalenes |
---|
Direct Parent | Nitronaphthalenes |
---|
Alternative Parents | |
---|
Substituents | - 2-nitronaphthalene
- Isoquinolone
- Nitroaromatic compound
- Carboxylic acid imide, n-substituted
- Carboxylic acid imide
- Amino acid or derivatives
- C-nitro compound
- Tertiary amine
- Tertiary aliphatic amine
- Organic nitro compound
- Propargyl-type 1,3-dipolar organic compound
- Allyl-type 1,3-dipolar organic compound
- Azacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Organic oxoazanium
- Organic nitrogen compound
- Organic salt
- Organonitrogen compound
- Hydrocarbon derivative
- Amine
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Organic cation
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | 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 | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
---|