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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:25:27 UTC

Update Date

2021-09-26 23:10:38 UTC

HMDB ID

HMDB0255640

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Nitrobenzantrone

Description

1-Nitrobenzantrone belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. Based on a literature review very few articles have been published on 1-Nitrobenzantrone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-nitrobenzantrone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Nitrobenzantrone 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 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0255640
     RDKit          3D
1-Nitrobenzantrone
 30 33  0  0  0  0  0  0  0  0999 V2000
    1.3602    3.1428   -0.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025    1.9848   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    0.8341   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268    1.0495    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9786    0.0107    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224   -1.2566    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989   -1.4814    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381   -0.4474    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1987   -0.6298   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234   -1.8860    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624   -3.1012   -0.0436 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5821   -4.0993    0.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539   -3.4085   -0.7263 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.1480   -1.9946    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528   -0.9000   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219    0.3704   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850    1.4444   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452    2.7049   -0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3915    2.8669   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    1.7574   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474    0.4906   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936    2.0745    0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192    0.1918    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1435   -2.0514    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7557   -2.4316    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643   -2.9671    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0390   -1.0671   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530    1.3602   -0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3855    3.5817   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476    3.8571   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20  2  1  0
  8  3  1  0
 21  9  2  0
 21 16  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
 14 26  1  0
 15 27  1  0
 17 28  1  0
 18 29  1  0
 19 30  1  0
M  CHG  2  11   1  13  -1
M  END

  Mrv1652309112117252D          

 21 24  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
    2.1434    1.2375    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
    1.4289    2.4750    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
    1.4289    0.8250    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   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
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  2  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  CHG  2  19   1  21  -1
M  END
> <DATABASE_ID>
HMDB0255640

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-][N+](=O)C1=C2C3=CC=CC=C3C(=O)C3=CC=CC(C=C1)=C23

> <INCHI_IDENTIFIER>
InChI=1S/C17H9NO3/c19-17-12-6-2-1-5-11(12)16-14(18(20)21)9-8-10-4-3-7-13(17)15(10)16/h1-9H

> <INCHI_KEY>
VFMBFOFHUNNEPB-UHFFFAOYSA-N

> <FORMULA>
C17H9NO3

> <MOLECULAR_WEIGHT>
275.263

> <EXACT_MASS>
275.058243154

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
27.69298889256916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
16-nitrotetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
4.036039345333333

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.55847014219526

> <JCHEM_POLAR_SURFACE_AREA>
60.209999999999994

> <JCHEM_REFRACTIVITY>
78.4824

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-nitrotetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255640
     RDKit          3D
1-Nitrobenzantrone
 30 33  0  0  0  0  0  0  0  0999 V2000
    1.3602    3.1428   -0.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025    1.9848   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    0.8341   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268    1.0495    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9786    0.0107    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224   -1.2566    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989   -1.4814    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381   -0.4474    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1987   -0.6298   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234   -1.8860    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624   -3.1012   -0.0436 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5821   -4.0993    0.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539   -3.4085   -0.7263 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.1480   -1.9946    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528   -0.9000   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219    0.3704   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850    1.4444   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452    2.7049   -0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3915    2.8669   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    1.7574   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474    0.4906   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936    2.0745    0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192    0.1918    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1435   -2.0514    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7557   -2.4316    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643   -2.9671    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0390   -1.0671   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530    1.3602   -0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3855    3.5817   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476    3.8571   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20  2  1  0
  8  3  1  0
 21  9  2  0
 21 16  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
 14 26  1  0
 15 27  1  0
 17 28  1  0
 18 29  1  0
 19 30  1  0
M  CHG  2  11   1  13  -1
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       5.335   4.620   0.000  0.00  0.00           N+1
HETATM   20  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O-1
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11    7   13                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   13    4   18                                                  
CONECT   18   17                                                            
CONECT   19    8   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   48    0
END

COMPND    HMDB0255640
HETATM    1  O1  UNL     1       1.360   3.143  -0.297  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.902   1.985  -0.199  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.786   0.834  -0.009  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.127   1.049   0.201  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.979   0.011   0.531  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.422  -1.257   0.649  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.099  -1.481   0.443  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.238  -0.447   0.093  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.199  -0.630  -0.004  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.723  -1.886   0.071  1.00  0.00           C  
HETATM   11  N1  UNL     1      -0.062  -3.101  -0.044  1.00  0.00           N1+
HETATM   12  O2  UNL     1      -0.582  -4.099   0.581  1.00  0.00           O  
HETATM   13  O3  UNL     1       1.054  -3.408  -0.726  1.00  0.00           O1-
HETATM   14  C10 UNL     1      -2.148  -1.995   0.012  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.953  -0.900  -0.131  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.422   0.370  -0.236  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.285   1.444  -0.387  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.745   2.705  -0.482  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.391   2.867  -0.429  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.532   1.757  -0.273  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.047   0.491  -0.175  1.00  0.00           C  
HETATM   22  H1  UNL     1       3.494   2.075   0.094  1.00  0.00           H  
HETATM   23  H2  UNL     1       5.019   0.192   0.683  1.00  0.00           H  
HETATM   24  H3  UNL     1       4.144  -2.051   0.924  1.00  0.00           H  
HETATM   25  H4  UNL     1       1.756  -2.432   0.723  1.00  0.00           H  
HETATM   26  H5  UNL     1      -2.564  -2.967   0.084  1.00  0.00           H  
HETATM   27  H6  UNL     1      -4.039  -1.067  -0.153  1.00  0.00           H  
HETATM   28  H7  UNL     1      -4.353   1.360  -0.433  1.00  0.00           H  
HETATM   29  H8  UNL     1      -3.385   3.582  -0.605  1.00  0.00           H  
HETATM   30  H9  UNL     1      -0.948   3.857  -0.504  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   20
CONECT    3    4    4    8
CONECT    4    5   22
CONECT    5    6    6   23
CONECT    6    7   24
CONECT    7    8    8   25
CONECT    8    9
CONECT    9   10   21   21
CONECT   10   11   14   14
CONECT   11   12   12   13
CONECT   14   15   26
CONECT   15   16   16   27
CONECT   16   17   21
CONECT   17   18   18   28
CONECT   18   19   29
CONECT   19   20   20   30
CONECT   20   21
END

HMDB0255640
     RDKit          3D
1-Nitrobenzantrone
 30 33  0  0  0  0  0  0  0  0999 V2000
    1.3602    3.1428   -0.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025    1.9848   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    0.8341   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268    1.0495    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9786    0.0107    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224   -1.2566    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989   -1.4814    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381   -0.4474    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1987   -0.6298   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234   -1.8860    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624   -3.1012   -0.0436 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5821   -4.0993    0.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539   -3.4085   -0.7263 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.1480   -1.9946    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528   -0.9000   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219    0.3704   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850    1.4444   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452    2.7049   -0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3915    2.8669   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    1.7574   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474    0.4906   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936    2.0745    0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192    0.1918    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1435   -2.0514    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7557   -2.4316    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643   -2.9671    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0390   -1.0671   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530    1.3602   -0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3855    3.5817   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476    3.8571   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20  2  1  0
  8  3  1  0
 21  9  2  0
 21 16  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
 14 26  1  0
 15 27  1  0
 17 28  1  0
 18 29  1  0
 19 30  1  0
M  CHG  2  11   1  13  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₉NO₃

Average Molecular Weight

275.263

Monoisotopic Molecular Weight

275.058243154

IUPAC Name

16-nitrotetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one

Traditional Name

16-nitrotetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one

CAS Registry Number

Not Available

SMILES

[O-][N+](=O)C1=C2C3=CC=CC=C3C(=O)C3=CC=CC(C=C1)=C23

InChI Identifier

InChI=1S/C17H9NO3/c19-17-12-6-2-1-5-11(12)16-14(18(20)21)9-8-10-4-3-7-13(17)15(10)16/h1-9H

InChI Key

VFMBFOFHUNNEPB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Anthracene
Phenanthrene
1-nitronaphthalene
2-nitronaphthalene
Nitroaromatic compound
Aryl ketone
Ketone
C-nitro compound
Organic nitro compound
Organic oxoazanium
Organic 1,3-dipolar compound
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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

Property	Value	Source
logP	3.99	ALOGPS
logP	4.04	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	-7.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.21 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	78.48 m³·mol⁻¹	ChemAxon
Polarizability	27.69 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	194.381	30932474
DeepCCS	[M+Na]+	169.622	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Nitrobenzantrone	[O-][N+](=O)C1=C2C3=CC=CC=C3C(=O)C3=CC=CC(C=C1)=C23	3995.6	Standard polar	33892256
1-Nitrobenzantrone	[O-][N+](=O)C1=C2C3=CC=CC=C3C(=O)C3=CC=CC(C=C1)=C23	2589.6	Standard non polar	33892256
1-Nitrobenzantrone	[O-][N+](=O)C1=C2C3=CC=CC=C3C(=O)C3=CC=CC(C=C1)=C23	2726.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Nitrobenzantrone GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-1090000000-6b5522b347ad85485c7d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Nitrobenzantrone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15321941

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 1-Nitrobenzantrone (HMDB0255640)

MOL for HMDB0255640 (1-Nitrobenzantrone)

3D MOL for HMDB0255640 (1-Nitrobenzantrone)

3D SDF for HMDB0255640 (1-Nitrobenzantrone)

3D-SDF for HMDB0255640 (1-Nitrobenzantrone)

PDB for HMDB0255640 (1-Nitrobenzantrone)

3D PDB for HMDB0255640 (1-Nitrobenzantrone)

SMILES for HMDB0255640 (1-Nitrobenzantrone)

INCHI for HMDB0255640 (1-Nitrobenzantrone)

Structure for HMDB0255640 (1-Nitrobenzantrone)

3D Structure for HMDB0255640 (1-Nitrobenzantrone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra