MiMeDB: Showing metabocard for 5-methyl-phenazine-1-carboxylic acid (MMDBc0055575)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:59:15 UTC

Update Date

2022-08-12 20:09:25 UTC

Metabolite ID

MMDBc0055575

Metabolite Identification

Common Name

5-methyl-phenazine-1-carboxylic acid

Description

5-methylphenazine-1-carboxylate belongs to the class of organic compounds known as phenazines and derivatives. These are polycyclic aromatic compounds containing a phenazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a pyrazine ring. Based on a literature review very few articles have been published on 5-methylphenazine-1-carboxylate.

Structure

MOL SDF PDB SMILES InChI

  Mrv1652306172221592D          

 18 20  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  2  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
 15 13  1  0  0  0  0
 16  1  1  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  2  0  0  0  0
M  CHG  2  16   1  17  -1
M  END
> <DATABASE_ID>
MMDBc0055575

> <DATABASE_NAME>
MIME

> <SMILES>
C[N+]1=C2C=CC=CC2=NC2=C(C=CC=C12)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H10N2O2/c1-16-11-7-3-2-6-10(11)15-13-9(14(17)18)5-4-8-12(13)16/h2-8H,1H3

> <INCHI_KEY>
WBQUROCKWAJPFB-UHFFFAOYSA-N

> <FORMULA>
C14H10N2O2

> <MOLECULAR_WEIGHT>
238.246

> <EXACT_MASS>
238.07422757

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
24.390614478439264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methylphenazin-5-ium-1-carboxylate

> <JCHEM_LOGP>
-1.9384280778050782

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.622087918367237

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2968370895926848

> <JCHEM_POLAR_SURFACE_AREA>
56.900000000000006

> <JCHEM_REFRACTIVITY>
77.9043

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-methylphenazin-5-ium-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       5.335   4.620   0.000  0.00  0.00           N+1
HETATM   17  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O-1
HETATM   18  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2    3    6                                                       
CONECT    3    2    7                                                       
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   11                                                       
CONECT    8    4   12                                                       
CONECT    9    5   13   14                                                  
CONECT   10    6   11   15                                                  
CONECT   11    7   10   16                                                  
CONECT   12    8   13   16                                                  
CONECT   13    9   12   15                                                  
CONECT   14    9   17   18                                                  
CONECT   15   10   13                                                       
CONECT   16    1   11   12                                                  
CONECT   17   14                                                            
CONECT   18   14                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

Synonyms

Value	Source
5-Methyl-phenazine-1-carboxylate	ChEBI
5-Methyl-phenazine-1-carboxylic acid	Generator
5-Methylphenazine-1-carboxylic acid	Generator

Molecular Formula

C₁₄H₁₀N₂O₂

Average Mass

238.246

Monoisotopic Mass

238.07422757

IUPAC Name

5-methylphenazin-5-ium-1-carboxylate

Traditional Name

5-methylphenazin-5-ium-1-carboxylate

CAS Registry Number

Not Available

SMILES

C[N+]1=C2C=CC=CC2=NC2=C(C=CC=C12)C([O-])=O

InChI Identifier

InChI=1S/C14H10N2O2/c1-16-11-7-3-2-6-10(11)15-13-9(14(17)18)5-4-8-12(13)16/h2-8H,1H3

InChI Key

WBQUROCKWAJPFB-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Physical Properties

Spectra

Biological Properties

Human Proteins and Enzymes

Human Pathways

Metabolic Reactions

Health Effects and Bioactivity

Microbial Sources

Exposure Sources

Host Biospecimen and Location

External Links

References

Showing metabocard for 5-methyl-phenazine-1-carboxylic acid (MMDBc0055575)

MOL for #<Metabolite:0x00007fd59b6d0088>

3D MOL for #<Metabolite:0x00007fd59b6d0088>

3D SDF for #<Metabolite:0x00007fd59b6d0088>

3D-SDF for #<Metabolite:0x00007fd59b6d0088>

PDB for #<Metabolite:0x00007fd59b6d0088>

3D PDB for #<Metabolite:0x00007fd59b6d0088>

SMILES for #<Metabolite:0x00007fd59b6d0088>

INCHI for #<Metabolite:0x00007fd59b6d0088>

Structure for #<Metabolite:0x00007fd59b6d0088>

3D Structure for #<Metabolite:0x00007fd59b6d0088>