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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:26:18 UTC

Update Date

2021-09-26 22:59:33 UTC

HMDB ID

HMDB0248974

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzanthrone

Description

BENZANTHRONE 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. BENZANTHRONE is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzanthrone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzanthrone 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

HMDB0248974
     RDKit          3D
Benzanthrone
 28 31  0  0  0  0  0  0  0  0999 V2000
    0.7998    3.1043    0.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5794    1.8688    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    0.9088    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743    1.3149    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9774    0.3842   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859   -0.9579   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602   -1.3892   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737   -0.4384   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355   -0.9028   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3493   -2.2369   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6732   -2.6228   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6576   -1.6809   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653   -0.3416    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736    0.5940    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1457    1.9410    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343    2.3461    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8028    1.4082    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328    0.0596    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861    2.3707    0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0126    0.6967   -0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4992   -1.6688   -0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213   -2.4476   -0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467   -2.9524   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905   -3.6782   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6919   -1.9836   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3983    0.2581    0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9605    2.6453    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5717    3.4004    0.3395 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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17  2  1  0
  8  3  1  0
 18  9  2  0
 18 13  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
M  END

  Mrv1572004191602092D          

 18 21  0  0  0  0            999 V2000
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    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
    2.1434    2.0625    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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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   -0.4125    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
    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
    4.2868    0.0000    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14  8  2  0  0  0  0
 14 12  1  0  0  0  0
 15 10  2  0  0  0  0
 16 11  2  0  0  0  0
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248974

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1C2=CC=CC=C2C2=CC=CC3=C2C1=CC=C3

> <INCHI_IDENTIFIER>
InChI=1S/C17H10O/c18-17-14-8-2-1-7-12(14)13-9-3-5-11-6-4-10-15(17)16(11)13/h1-10H

> <INCHI_KEY>
HUKPVYBUJRAUAG-UHFFFAOYSA-N

> <FORMULA>
C17H10O

> <MOLECULAR_WEIGHT>
230.266

> <EXACT_MASS>
230.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
25.132752535353276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
4.096055156

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.5492973924087785

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
72.1619

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzanthrone

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0248974
     RDKit          3D
Benzanthrone
 28 31  0  0  0  0  0  0  0  0999 V2000
    0.7998    3.1043    0.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5794    1.8688    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    0.9088    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743    1.3149    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9774    0.3842   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859   -0.9579   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602   -1.3892   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737   -0.4384   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355   -0.9028   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3493   -2.2369   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6732   -2.6228   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6576   -1.6809   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653   -0.3416    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736    0.5940    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1457    1.9410    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343    2.3461    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8028    1.4082    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328    0.0596    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861    2.3707    0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0126    0.6967   -0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4992   -1.6688   -0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213   -2.4476   -0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467   -2.9524   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905   -3.6782   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6919   -1.9836   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3983    0.2581    0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9605    2.6453    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5717    3.4004    0.3395 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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17  2  1  0
  8  3  1  0
 18  9  2  0
 18 13  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    8                                                       
CONECT    3    5    9                                                       
CONECT    4    6   10                                                       
CONECT    5    3   11                                                       
CONECT    6    4   11                                                       
CONECT    7    1   12                                                       
CONECT    8    2   14                                                       
CONECT    9    3   13                                                       
CONECT   10    4   15                                                       
CONECT   11    5    6   16                                                  
CONECT   12    7   13   14                                                  
CONECT   13    9   12   16                                                  
CONECT   14    8   12   17                                                  
CONECT   15   10   16   17                                                  
CONECT   16   11   13   15                                                  
CONECT   17   14   15   18                                                  
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   42    0
END

COMPND    HMDB0248974
HETATM    1  O1  UNL     1       0.800   3.104   0.265  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.579   1.869   0.158  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.666   0.909   0.049  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.974   1.315   0.059  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.977   0.384  -0.045  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.686  -0.958  -0.161  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.360  -1.389  -0.173  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.374  -0.438  -0.067  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.036  -0.903  -0.081  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.349  -2.237  -0.196  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.673  -2.623  -0.204  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.658  -1.681  -0.099  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.365  -0.342   0.017  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.374   0.594   0.121  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.146   1.941   0.239  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.834   2.346   0.249  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.803   1.408   0.144  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.033   0.060   0.026  1.00  0.00           C  
HETATM   19  H1  UNL     1       3.186   2.371   0.151  1.00  0.00           H  
HETATM   20  H2  UNL     1       5.013   0.697  -0.037  1.00  0.00           H  
HETATM   21  H3  UNL     1       4.499  -1.669  -0.241  1.00  0.00           H  
HETATM   22  H4  UNL     1       2.221  -2.448  -0.266  1.00  0.00           H  
HETATM   23  H5  UNL     1       0.447  -2.952  -0.276  1.00  0.00           H  
HETATM   24  H6  UNL     1      -1.891  -3.678  -0.295  1.00  0.00           H  
HETATM   25  H7  UNL     1      -3.692  -1.984  -0.106  1.00  0.00           H  
HETATM   26  H8  UNL     1      -4.398   0.258   0.112  1.00  0.00           H  
HETATM   27  H9  UNL     1      -3.961   2.645   0.319  1.00  0.00           H  
HETATM   28  H10 UNL     1      -1.572   3.400   0.339  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   17
CONECT    3    4    4    8
CONECT    4    5   19
CONECT    5    6    6   20
CONECT    6    7   21
CONECT    7    8    8   22
CONECT    8    9
CONECT    9   10   18   18
CONECT   10   11   11   23
CONECT   11   12   24
CONECT   12   13   13   25
CONECT   13   14   18
CONECT   14   15   15   26
CONECT   15   16   27
CONECT   16   17   17   28
CONECT   17   18
END

HMDB0248974
     RDKit          3D
Benzanthrone
 28 31  0  0  0  0  0  0  0  0999 V2000
    0.7998    3.1043    0.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5794    1.8688    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    0.9088    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743    1.3149    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9774    0.3842   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859   -0.9579   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602   -1.3892   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737   -0.4384   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355   -0.9028   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3493   -2.2369   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6732   -2.6228   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6576   -1.6809   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653   -0.3416    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736    0.5940    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1457    1.9410    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343    2.3461    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8028    1.4082    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328    0.0596    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861    2.3707    0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0126    0.6967   -0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4992   -1.6688   -0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213   -2.4476   -0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467   -2.9524   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905   -3.6782   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6919   -1.9836   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3983    0.2581    0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9605    2.6453    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5717    3.4004    0.3395 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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17  2  1  0
  8  3  1  0
 18  9  2  0
 18 13  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Benzanthrone, dilithium salt (-2)	MeSH
Benzanthrone	MeSH

Chemical Formula

C₁₇H₁₀O

Average Molecular Weight

230.266

Monoisotopic Molecular Weight

230.073164942

IUPAC Name

tetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one

Traditional Name

benzanthrone

CAS Registry Number

Not Available

SMILES

O=C1C2=CC=CC=C2C2=CC=CC3=C2C1=CC=C3

InChI Identifier

InChI=1S/C17H10O/c18-17-14-8-2-1-7-12(14)13-9-3-5-11-6-4-10-15(17)16(11)13/h1-10H

InChI Key

HUKPVYBUJRAUAG-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 oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	4.54	ALOGPS
logP	4.1	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	72.16 m³·mol⁻¹	ChemAxon
Polarizability	25.13 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	152.199	30932474
DeepCCS	[M-H]-	149.821	30932474
DeepCCS	[M-2H]-	183.539	30932474
DeepCCS	[M+Na]+	158.49	30932474
AllCCS	[M+H]+	150.9	32859911
AllCCS	[M+H-H2O]+	146.8	32859911
AllCCS	[M+NH4]+	154.7	32859911
AllCCS	[M+Na]+	155.8	32859911
AllCCS	[M-H]-	155.7	32859911
AllCCS	[M+Na-2H]-	154.5	32859911
AllCCS	[M+HCOO]-	153.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzanthrone	O=C1C2=CC=CC=C2C2=CC=CC3=C2C1=CC=C3	3485.3	Standard polar	33892256
Benzanthrone	O=C1C2=CC=CC=C2C2=CC=CC3=C2C1=CC=C3	2353.3	Standard non polar	33892256
Benzanthrone	O=C1C2=CC=CC=C2C2=CC=CC3=C2C1=CC=C3	2321.0	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 - Benzanthrone GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-0090000000-8e958a6ca2b580ef560d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzanthrone 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benzanthrone 35V, Positive-QTOF	splash10-001i-0090000000-a60556f09fff9dc0a133	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Benzanthrone 35V, Positive-QTOF	splash10-0udi-0090000000-881a10430010f5b9dbe5	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzanthrone 10V, Positive-QTOF	splash10-001i-0090000000-2b434bf9be9e4c95e951	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzanthrone 20V, Positive-QTOF	splash10-001i-0090000000-2cc079beb11a7f900334	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzanthrone 40V, Positive-QTOF	splash10-001i-2090000000-55d5f537bc281b7e7ef7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzanthrone 10V, Negative-QTOF	splash10-004i-0090000000-787ede38a2be2a8851f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzanthrone 20V, Negative-QTOF	splash10-004i-0090000000-787ede38a2be2a8851f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzanthrone 40V, Negative-QTOF	splash10-004i-0090000000-53616fb8c210a8b758d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzanthrone 10V, Positive-QTOF	splash10-001i-0090000000-96a921da2977aadaa354	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzanthrone 20V, Positive-QTOF	splash10-001i-0090000000-96a921da2977aadaa354	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzanthrone 40V, Positive-QTOF	splash10-001i-0090000000-96a921da2977aadaa354	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzanthrone 10V, Negative-QTOF	splash10-004i-0090000000-4febbbae28a3815bc01a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzanthrone 20V, Negative-QTOF	splash10-004i-0090000000-4febbbae28a3815bc01a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzanthrone 40V, Negative-QTOF	splash10-004i-0090000000-4febbbae28a3815bc01a	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

6697

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 Benzanthrone (HMDB0248974)

MOL for HMDB0248974 (Benzanthrone)

3D MOL for HMDB0248974 (Benzanthrone)

3D SDF for HMDB0248974 (Benzanthrone)

3D-SDF for HMDB0248974 (Benzanthrone)

PDB for HMDB0248974 (Benzanthrone)

3D PDB for HMDB0248974 (Benzanthrone)

SMILES for HMDB0248974 (Benzanthrone)

INCHI for HMDB0248974 (Benzanthrone)

Structure for HMDB0248974 (Benzanthrone)

3D Structure for HMDB0248974 (Benzanthrone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra