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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:51:56 UTC

Update Date

2021-09-26 22:54:30 UTC

HMDB ID

HMDB0245815

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Aminobenzanthrone

Description

3-Aminobenzanthrone 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 a significant number of articles have been published on 3-Aminobenzanthrone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-aminobenzanthrone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Aminobenzanthrone 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

HMDB0245815
     RDKit          3D
3-Aminobenzanthrone
 30 33  0  0  0  0  0  0  0  0999 V2000
   -3.7764   -1.8861    0.0106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -1.4843    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969   -2.4197    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478   -2.0672    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618   -0.7292    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440    0.2301   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622    1.5943   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826    2.5276   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7853    2.1244   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101    0.7771   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787   -0.1447   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418    1.9906   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650    3.2324   -0.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208    1.0178   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3401    1.4103   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598    0.4778    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0515   -0.8510    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107   -1.2363    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692   -0.3280    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2517   -2.0663    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3255   -2.0073   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581   -3.4762    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682   -2.8715    0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2673    3.5869   -0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5871    2.8255   -0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1483    0.4555   -0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920    2.4614   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4044    0.7711    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8257   -1.6239    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201   -2.2913    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  7 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 11  2  1  0
 19 14  1  0
 19  5  1  0
 11  6  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
M  END

  Mrv1652309112100522D          

 19 22  0  0  0  0            999 V2000
    4.2868   -0.0000    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
    3.5724    1.2375    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
    2.8579    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
    2.1434   -0.4125    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
   -0.0000   -1.6500    0.0000 N   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
    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
    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 O   0  0  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
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245815

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C2C=CC=C3C(=O)C4=CC=CC=C4C(C=C1)=C23

> <INCHI_IDENTIFIER>
InChI=1S/C17H11NO/c18-15-9-8-11-10-4-1-2-5-12(10)17(19)14-7-3-6-13(15)16(11)14/h1-9H,18H2

> <INCHI_KEY>
ZXPXRBDYCANCCU-UHFFFAOYSA-N

> <FORMULA>
C17H11NO

> <MOLECULAR_WEIGHT>
245.281

> <EXACT_MASS>
245.084063978

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
26.623662483959425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-aminotetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
3.267129202

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.343541975527

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
76.8623

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-aminotetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245815
     RDKit          3D
3-Aminobenzanthrone
 30 33  0  0  0  0  0  0  0  0999 V2000
   -3.7764   -1.8861    0.0106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -1.4843    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969   -2.4197    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478   -2.0672    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618   -0.7292    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440    0.2301   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622    1.5943   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826    2.5276   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7853    2.1244   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101    0.7771   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787   -0.1447   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418    1.9906   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650    3.2324   -0.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208    1.0178   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3401    1.4103   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598    0.4778    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0515   -0.8510    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107   -1.2363    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692   -0.3280    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2517   -2.0663    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3255   -2.0073   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581   -3.4762    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682   -2.8715    0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2673    3.5869   -0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5871    2.8255   -0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1483    0.4555   -0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920    2.4614   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4044    0.7711    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8257   -1.6239    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201   -2.2913    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  7 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 11  2  1  0
 19 14  1  0
 19  5  1  0
 11  6  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
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  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9   17                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10                                                            
CONECT   14    9   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    8   18                                                  
CONECT   18   17    4   19                                                  
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   44    0
END

COMPND    HMDB0245815
HETATM    1  N1  UNL     1      -3.776  -1.886   0.011  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.409  -1.484   0.010  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.397  -2.420   0.023  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.048  -2.067   0.023  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.262  -0.729   0.009  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.744   0.230  -0.005  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.462   1.594  -0.019  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.483   2.528  -0.032  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.785   2.124  -0.031  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.110   0.777  -0.017  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.079  -0.145  -0.004  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.942   1.991  -0.020  1.00  0.00           C  
HETATM   13  O1  UNL     1       1.165   3.232  -0.033  1.00  0.00           O  
HETATM   14  C12 UNL     1       2.021   1.018  -0.006  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.340   1.410  -0.007  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.360   0.478   0.006  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.051  -0.851   0.020  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.711  -1.236   0.021  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.669  -0.328   0.008  1.00  0.00           C  
HETATM   20  H1  UNL     1      -4.252  -2.066   0.904  1.00  0.00           H  
HETATM   21  H2  UNL     1      -4.326  -2.007  -0.873  1.00  0.00           H  
HETATM   22  H3  UNL     1      -1.658  -3.476   0.034  1.00  0.00           H  
HETATM   23  H4  UNL     1       0.668  -2.871   0.034  1.00  0.00           H  
HETATM   24  H5  UNL     1      -1.267   3.587  -0.044  1.00  0.00           H  
HETATM   25  H6  UNL     1      -3.587   2.826  -0.041  1.00  0.00           H  
HETATM   26  H7  UNL     1      -4.148   0.455  -0.017  1.00  0.00           H  
HETATM   27  H8  UNL     1       3.592   2.461  -0.018  1.00  0.00           H  
HETATM   28  H9  UNL     1       5.404   0.771   0.006  1.00  0.00           H  
HETATM   29  H10 UNL     1       4.826  -1.624   0.031  1.00  0.00           H  
HETATM   30  H11 UNL     1       2.520  -2.291   0.032  1.00  0.00           H  
CONECT    1    2   20   21
CONECT    2    3    3   11
CONECT    3    4   22
CONECT    4    5    5   23
CONECT    5    6   19
CONECT    6    7    7   11
CONECT    7    8   12
CONECT    8    9    9   24
CONECT    9   10   25
CONECT   10   11   11   26
CONECT   12   13   13   14
CONECT   14   15   15   19
CONECT   15   16   27
CONECT   16   17   17   28
CONECT   17   18   29
CONECT   18   19   19   30
END

HMDB0245815
     RDKit          3D
3-Aminobenzanthrone
 30 33  0  0  0  0  0  0  0  0999 V2000
   -3.7764   -1.8861    0.0106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -1.4843    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969   -2.4197    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478   -2.0672    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618   -0.7292    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440    0.2301   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622    1.5943   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826    2.5276   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7853    2.1244   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101    0.7771   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787   -0.1447   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418    1.9906   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650    3.2324   -0.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208    1.0178   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3401    1.4103   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598    0.4778    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0515   -0.8510    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107   -1.2363    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692   -0.3280    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2517   -2.0663    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3255   -2.0073   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581   -3.4762    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682   -2.8715    0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2673    3.5869   -0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5871    2.8255   -0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1483    0.4555   -0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920    2.4614   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4044    0.7711    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8257   -1.6239    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201   -2.2913    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  7 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 11  2  1  0
 19 14  1  0
 19  5  1  0
 11  6  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₁₁NO

Average Molecular Weight

245.281

Monoisotopic Molecular Weight

245.084063978

IUPAC Name

14-aminotetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one

Traditional Name

14-aminotetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one

CAS Registry Number

Not Available

SMILES

NC1=C2C=CC=C3C(=O)C4=CC=CC=C4C(C=C1)=C23

InChI Identifier

InChI=1S/C17H11NO/c18-15-9-8-11-10-4-1-2-5-12(10)17(19)14-7-3-6-13(15)16(11)14/h1-9H,18H2

InChI Key

ZXPXRBDYCANCCU-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

Phenanthrene
Anthracene
Aryl ketone
Ketone
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Amine
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	3.97	ALOGPS
logP	3.27	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	3.34	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	43.09 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	76.86 m³·mol⁻¹	ChemAxon
Polarizability	26.62 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]-	193.994	30932474
DeepCCS	[M+Na]+	169.237	30932474
AllCCS	[M+H]+	156.2	32859911
AllCCS	[M+H-H2O]+	152.3	32859911
AllCCS	[M+NH4]+	159.9	32859911
AllCCS	[M+Na]+	160.9	32859911
AllCCS	[M-H]-	161.1	32859911
AllCCS	[M+Na-2H]-	160.0	32859911
AllCCS	[M+HCOO]-	158.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Aminobenzanthrone	NC1=C2C=CC=C3C(=O)C4=CC=CC=C4C(C=C1)=C23	4102.4	Standard polar	33892256
3-Aminobenzanthrone	NC1=C2C=CC=C3C(=O)C4=CC=CC=C4C(C=C1)=C23	2821.6	Standard non polar	33892256
3-Aminobenzanthrone	NC1=C2C=CC=C3C(=O)C4=CC=CC=C4C(C=C1)=C23	2962.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Aminobenzanthrone,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3	2873.1	Semi standard non polar	33892256
3-Aminobenzanthrone,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3	2731.0	Standard non polar	33892256
3-Aminobenzanthrone,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3	3244.6	Standard polar	33892256
3-Aminobenzanthrone,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3)[Si](C)(C)C	2880.7	Semi standard non polar	33892256
3-Aminobenzanthrone,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3)[Si](C)(C)C	2809.4	Standard non polar	33892256
3-Aminobenzanthrone,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3)[Si](C)(C)C	3082.8	Standard polar	33892256
3-Aminobenzanthrone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3	3096.4	Semi standard non polar	33892256
3-Aminobenzanthrone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3	2933.2	Standard non polar	33892256
3-Aminobenzanthrone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3	3346.0	Standard polar	33892256
3-Aminobenzanthrone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3)[Si](C)(C)C(C)(C)C	3288.4	Semi standard non polar	33892256
3-Aminobenzanthrone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3)[Si](C)(C)C(C)(C)C	3217.0	Standard non polar	33892256
3-Aminobenzanthrone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C2C3=CC=CC=C3C(=O)C3=C2C1=CC=C3)[Si](C)(C)C(C)(C)C	3200.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Aminobenzanthrone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-0090000000-6d95c71c7d00ff3d2e97	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Aminobenzanthrone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Aminobenzanthrone 10V, Positive-QTOF	splash10-0002-0090000000-c4e29dff8fd93628e686	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Aminobenzanthrone 20V, Positive-QTOF	splash10-0002-0090000000-c4e29dff8fd93628e686	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Aminobenzanthrone 40V, Positive-QTOF	splash10-0002-0090000000-3e31856ad10b89840a51	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Aminobenzanthrone 10V, Negative-QTOF	splash10-0006-0090000000-efab9fa2080694429c4c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Aminobenzanthrone 20V, Negative-QTOF	splash10-0006-0090000000-efab9fa2080694429c4c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Aminobenzanthrone 40V, Negative-QTOF	splash10-014l-0090000000-78b4193c391003b0189e	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

21259243

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13143216

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 3-Aminobenzanthrone (HMDB0245815)

MOL for HMDB0245815 (3-Aminobenzanthrone)

3D MOL for HMDB0245815 (3-Aminobenzanthrone)

3D SDF for HMDB0245815 (3-Aminobenzanthrone)

3D-SDF for HMDB0245815 (3-Aminobenzanthrone)

PDB for HMDB0245815 (3-Aminobenzanthrone)

3D PDB for HMDB0245815 (3-Aminobenzanthrone)

SMILES for HMDB0245815 (3-Aminobenzanthrone)

INCHI for HMDB0245815 (3-Aminobenzanthrone)

Structure for HMDB0245815 (3-Aminobenzanthrone)

3D Structure for HMDB0245815 (3-Aminobenzanthrone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra