Showing metabocard for Benzophenone (MMDBc0014480)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 05:29:30 UTC
Update Date2024-09-27 21:37:29 UTC
Metabolite IDMMDBc0014480
Metabolite Identification
Common NameBenzophenone
DescriptionBenzophenone is the organic compound with the formula (C6H5)2CO, generally abbreviated Ph2CO. It is a widely used building block in organic chemistry, being the parent diarylketone. Benzophenone is found in fruits. Benzophenone is present in grapes and it is also used as a flavouring agent. Benzophenone is a common photosensitizer in photochemistry. It crosses from the S1 state into the triplet state with nearly 100% yield. The resulting diradical will abstract a hydrogen atom from a suitable hydrogen donor to form a ketyl radical.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f923d4acdc0>


  Mrv1652303202019012D          

 14 15  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 O   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
    2.8579   -1.6500    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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    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
  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  2  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f923d4acdc0>

HMDB0032049
     RDKit          3D
Benzophenone
 24 25  0  0  0  0  0  0  0  0999 V2000
   -0.0001   -2.4112    0.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030   -1.1285    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2910   -0.5040    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552    0.8039    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367    1.3359    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8665    0.5850   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309   -0.7257   -0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759   -1.2335   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962   -0.4821    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481    0.7452   -0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8204    1.3202   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8687    0.6543    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -0.5765    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4009   -1.1143    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606    1.4301    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765    2.3819    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8686    0.9571   -0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4444   -1.3185   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770   -2.2718   -0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426    1.2885   -0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294    2.2986   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8392    1.1521    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844   -1.1020    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024   -2.0843    1.1153 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
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8  3  1  0
 14  9  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f923d4acdc0>


  Mrv1652303202019012D          

 14 15  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 O   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
    2.8579   -1.6500    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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    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
  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  2  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0014480

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H

> <INCHI_KEY>
RWCCWEUUXYIKHB-UHFFFAOYSA-N

> <FORMULA>
C13H10O

> <MOLECULAR_WEIGHT>
182.2179

> <EXACT_MASS>
182.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.185444456999598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diphenylmethanone

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.4325988533333334

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.4550150838738

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
56.63350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzophenone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f923d4acdc0>

HMDB0032049
     RDKit          3D
Benzophenone
 24 25  0  0  0  0  0  0  0  0999 V2000
   -0.0001   -2.4112    0.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030   -1.1285    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2910   -0.5040    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552    0.8039    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367    1.3359    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8665    0.5850   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309   -0.7257   -0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759   -1.2335   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962   -0.4821    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481    0.7452   -0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8204    1.3202   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8687    0.6543    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -0.5765    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4009   -1.1143    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606    1.4301    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765    2.3819    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8686    0.9571   -0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4444   -1.3185   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770   -2.2718   -0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426    1.2885   -0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294    2.2986   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8392    1.1521    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844   -1.1020    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024   -2.0843    1.1153 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
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8  3  1  0
 14  9  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
M  END
Download

PDB for #<Metabolite:0x00007f923d4acdc0>

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   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       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    2   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for #<Metabolite:0x00007f923d4acdc0>

COMPND    HMDB0032049
HETATM    1  O1  UNL     1      -0.000  -2.411   0.216  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.003  -1.129   0.105  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.291  -0.504   0.022  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.555   0.804   0.375  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.837   1.336   0.245  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.866   0.585  -0.233  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.631  -0.726  -0.592  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.376  -1.234  -0.461  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.296  -0.482   0.077  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.548   0.745  -0.490  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.820   1.320  -0.473  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.869   0.654   0.122  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.654  -0.577   0.699  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.401  -1.114   0.669  1.00  0.00           C  
HETATM   15  H1  UNL     1      -0.761   1.430   0.772  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.977   2.382   0.542  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.869   0.957  -0.349  1.00  0.00           H  
HETATM   18  H4  UNL     1      -4.444  -1.318  -0.969  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.177  -2.272  -0.741  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.743   1.288  -0.980  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.929   2.299  -0.945  1.00  0.00           H  
HETATM   22  H8  UNL     1       4.839   1.152   0.104  1.00  0.00           H  
HETATM   23  H9  UNL     1       4.484  -1.102   1.171  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.202  -2.084   1.115  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    9
CONECT    3    4    4    8
CONECT    4    5   15
CONECT    5    6    6   16
CONECT    6    7   17
CONECT    7    8    8   18
CONECT    8   19
CONECT    9   10   10   14
CONECT   10   11   20
CONECT   11   12   12   21
CONECT   12   13   22
CONECT   13   14   14   23
CONECT   14   24
END
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SMILES for #<Metabolite:0x00007f923d4acdc0>

O=C(C1=CC=CC=C1)C1=CC=CC=C1
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INCHI for #<Metabolite:0x00007f923d4acdc0>

InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
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Synonyms
ValueSource
alpha-OxodiphenylmethaneChEBI
alpha-OxoditaneChEBI
BenzoylbenzeneChEBI
Diphenyl ketoneChEBI
DIPHENYLMETHANONEChEBI
PH2COChEBI
a-OxodiphenylmethaneGenerator
Α-oxodiphenylmethaneGenerator
a-OxoditaneGenerator
Α-oxoditaneGenerator
1DZPHMDB
Adjutan 6016HMDB
ADK stab 1413HMDB
alpha -OxodiphenylmethaneHMDB
alpha -OxoditaneHMDB
BenzopheneoneHMDB
BENZOPHENONE (8ci)HMDB
Benzophenone (diphenyl-ketone)HMDB
Benzoyl-benzeneHMDB
BZQHMDB
Di(phenyl)methanoneHMDB
Diphenyl-methanonHMDB
Diphenyl-methanoneHMDB
DiphenylketoneHMDB
Diphenylmethanone, 9ciHMDB
FEMA 2134HMDB
Kayacure BPHMDB
Ketone, diphenylHMDB
METHANONE, diphenyl- (9ci)HMDB
Phenyl ketoneHMDB
Molecular FormulaC13H10O
Average Mass182.2179
Monoisotopic Mass182.073164942
IUPAC Namediphenylmethanone
Traditional Namebenzophenone
CAS Registry NumberNot Available
SMILES
O=C(C1=CC=CC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
InChI KeyRWCCWEUUXYIKHB-UHFFFAOYSA-N