Showing metabocard for benzil (MMDBc0032928)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:27:43 UTC
Update Date2022-08-31 21:48:42 UTC
Metabolite IDMMDBc0032928
Metabolite Identification
Common Namebenzil
Description
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f1241072290>


  Mrv0541 02241222062D          

 16 17  0  0  0  0            999 V2000
   -0.3510    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510    1.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -1.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799   -1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944   -0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944   -1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779    1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924    1.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  4  2  2  0  0  0  0
 11  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f1241072290>

HMDB0248990
     RDKit          3D
Benzil
 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0923   -0.9927   -1.4231 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4829   -0.3135   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673    0.3197    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0951    1.0020    1.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237    0.2505    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056   -0.4328   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9038   -0.4819   -0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6966    0.1760   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1116    0.8691    0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7525    0.9226    1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9270   -0.2342   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370   -0.9102   -1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1025   -0.8692   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139   -0.1908    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    0.4618    0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057    0.4463    0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9545   -0.9671   -1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3359   -1.0236   -1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7743    0.1397   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7339    1.4010    1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208    1.4673    1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858   -1.4530   -1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7553   -1.3948   -1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8077   -0.1835    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300    1.0128    1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273    0.9785    1.5704 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10  5  1  0
 16 11  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
 16 26  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f1241072290>


  Mrv0541 02241222062D          

 16 17  0  0  0  0            999 V2000
   -0.3510    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510    1.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -1.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799   -1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944   -0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944   -1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779    1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924    1.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  4  2  2  0  0  0  0
 11  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032928

> <DATABASE_NAME>
MIME

> <SMILES>
O=C(C(=O)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H

> <INCHI_KEY>
WURBFLDFSFBTLW-UHFFFAOYSA-N

> <FORMULA>
C14H10O2

> <MOLECULAR_WEIGHT>
210.228

> <EXACT_MASS>
210.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.38074607757406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diphenylethane-1,2-dione

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.244726528666667

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.553820023452328

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
62.072800000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzil

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f1241072290>

HMDB0248990
     RDKit          3D
Benzil
 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0923   -0.9927   -1.4231 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4829   -0.3135   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673    0.3197    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0951    1.0020    1.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237    0.2505    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056   -0.4328   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9038   -0.4819   -0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6966    0.1760   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1116    0.8691    0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7525    0.9226    1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9270   -0.2342   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370   -0.9102   -1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1025   -0.8692   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139   -0.1908    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    0.4618    0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057    0.4463    0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9545   -0.9671   -1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3359   -1.0236   -1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7743    0.1397   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7339    1.4010    1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208    1.4673    1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858   -1.4530   -1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7553   -1.3948   -1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8077   -0.1835    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300    1.0128    1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273    0.9785    1.5704 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10  5  1  0
 16 11  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
 16 26  1  0
M  END
Download

PDB for #<Metabolite:0x00007f1241072290>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.655   0.392   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.679  -0.378   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.655   1.932   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.679  -1.918   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.989  -0.378   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.989  -1.918   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.322   0.392   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.322  -2.688   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.656  -0.378   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.656  -1.918   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.012   0.392   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.012   1.932   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.346  -0.378   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.346   2.702   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.680   0.392   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.680   1.932   0.000  0.00  0.00           C+0
CONECT    1    2    3    5                                                  
CONECT    2    1    4   11                                                  
CONECT    3    1                                                            
CONECT    4    2                                                            
CONECT    5    1    6    7                                                  
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   10                                                       
CONECT   10    8    9                                                       
CONECT   11    2   12   13                                                  
CONECT   12   11   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   16                                                       
CONECT   16   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for #<Metabolite:0x00007f1241072290>

COMPND    HMDB0248990
HETATM    1  O1  UNL     1       0.092  -0.993  -1.423  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.483  -0.313  -0.408  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.467   0.320   0.446  1.00  0.00           C  
HETATM    4  O2  UNL     1      -0.095   1.002   1.464  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.924   0.250   0.244  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.506  -0.433  -0.790  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.904  -0.482  -0.959  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.697   0.176  -0.058  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.112   0.869   0.990  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.752   0.923   1.163  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.927  -0.234  -0.192  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.737  -0.910  -1.119  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.102  -0.869  -0.964  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.714  -0.191   0.065  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.908   0.462   0.957  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.506   0.446   0.837  1.00  0.00           C  
HETATM   17  H1  UNL     1      -1.954  -0.967  -1.529  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.336  -1.024  -1.777  1.00  0.00           H  
HETATM   19  H3  UNL     1      -5.774   0.140  -0.186  1.00  0.00           H  
HETATM   20  H4  UNL     1      -4.734   1.401   1.720  1.00  0.00           H  
HETATM   21  H5  UNL     1      -2.321   1.467   1.985  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.286  -1.453  -1.939  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.755  -1.395  -1.682  1.00  0.00           H  
HETATM   24  H8  UNL     1       5.808  -0.183   0.152  1.00  0.00           H  
HETATM   25  H9  UNL     1       4.330   1.013   1.788  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.927   0.978   1.570  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4    4    5
CONECT    5    6    6   10
CONECT    6    7   17
CONECT    7    8    8   18
CONECT    8    9   19
CONECT    9   10   10   20
CONECT   10   21
CONECT   11   12   12   16
CONECT   12   13   22
CONECT   13   14   14   23
CONECT   14   15   24
CONECT   15   16   16   25
CONECT   16   26
END
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SMILES for #<Metabolite:0x00007f1241072290>

O=C(C(=O)C1=CC=CC=C1)C1=CC=CC=C1
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INCHI for #<Metabolite:0x00007f1241072290>

InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H
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Synonyms
ValueSource
BibenzoylChEBI
DiphenylethanedioneChEBI
DiphenylglyoxalChEBI
1,2-Diphenylethane-1,2-dioneKegg
Diphenyl-alpha-beta-ketoneMeSH
Diphenylethane-1,2-dioneMeSH
Molecular FormulaC14H10O2
Average Mass210.228
Monoisotopic Mass210.068079564
IUPAC Namediphenylethane-1,2-dione
Traditional Namebenzil
CAS Registry Number134-81-6
SMILES
O=C(C(=O)C1=CC=CC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H
InChI KeyWURBFLDFSFBTLW-UHFFFAOYSA-N