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Showing metabocard for 4-Hydroxybenzophenone (HMDB0240708)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2020-11-01 17:54:58 UTC
Update Date2022-03-07 03:18:20 UTC
HMDB IDHMDB0240708
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Hydroxybenzophenone
Description4-Hydroxybenzophenone belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Based on a literature review very few articles have been published on 4-Hydroxybenzophenone.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240708 (4-Hydroxybenzophenone)

  Mrv1533004201504112D          

 15 16  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 O   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
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0240708 (4-Hydroxybenzophenone)

HMDB0240708
     RDKit          3D
4-Hydroxybenzophenone
 25 26  0  0  0  0  0  0  0  0999 V2000
    0.2059   -2.5524    0.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263   -1.2929    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847   -0.6192    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6863    0.7120    0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445    1.3089    0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436    0.5787   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497   -0.7586   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117   -1.3510   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656   -0.6167    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598   -1.1467    0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3744   -0.5364    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    0.6081   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8384    1.1718   -0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4825    1.1248   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2424    0.5107   -0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421    1.3146    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0568    2.3636    0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0211    1.0497   -0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180   -1.3246   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823   -2.4035   -0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285   -2.0351    1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2166   -0.9898    1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1427    1.8870    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283    2.0257   -1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201    0.9716   -1.1360 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
 12 14  1  0
 14 15  2  0
  8  3  1  0
 15  9  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
 10 21  1  0
 11 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
M  END
Download

3D SDF for HMDB0240708 (4-Hydroxybenzophenone)

  Mrv1533004201504112D          

 15 16  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 O   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
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240708

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(C=C1)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O2/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,14H

> <INCHI_KEY>
NPFYZDNDJHZQKY-UHFFFAOYSA-N

> <FORMULA>
C13H10O2

> <MOLECULAR_WEIGHT>
198.221

> <EXACT_MASS>
198.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
21.210948789467402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-benzoylphenol

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.1290335316666664

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8465492697381665

> <JCHEM_PKA_STRONGEST_BASIC>
-6.932349361622859

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
58.61440000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxybenzophenone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0240708 (4-Hydroxybenzophenone)

HMDB0240708
     RDKit          3D
4-Hydroxybenzophenone
 25 26  0  0  0  0  0  0  0  0999 V2000
    0.2059   -2.5524    0.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263   -1.2929    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847   -0.6192    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6863    0.7120    0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445    1.3089    0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436    0.5787   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497   -0.7586   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117   -1.3510   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656   -0.6167    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598   -1.1467    0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3744   -0.5364    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    0.6081   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8384    1.1718   -0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4825    1.1248   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2424    0.5107   -0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421    1.3146    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0568    2.3636    0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0211    1.0497   -0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180   -1.3246   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823   -2.4035   -0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285   -2.0351    1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2166   -0.9898    1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1427    1.8870    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283    2.0257   -1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201    0.9716   -1.1360 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
 12 14  1  0
 14 15  2  0
  8  3  1  0
 15  9  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
 10 21  1  0
 11 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
M  END
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PDB for HMDB0240708 (4-Hydroxybenzophenone)

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0240708 (4-Hydroxybenzophenone)

COMPND    HMDB0240708
HETATM    1  O1  UNL     1       0.206  -2.552   0.445  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.226  -1.293   0.275  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.485  -0.619   0.200  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.686   0.712   0.473  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.945   1.309   0.360  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.044   0.579  -0.032  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.850  -0.759  -0.307  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.612  -1.351  -0.198  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.066  -0.617   0.169  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.160  -1.147   0.833  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.374  -0.536   0.731  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.574   0.608  -0.019  1.00  0.00           C  
HETATM   13  O2  UNL     1      -4.838   1.172  -0.075  1.00  0.00           O  
HETATM   14  C12 UNL     1      -2.483   1.125  -0.674  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.242   0.511  -0.576  1.00  0.00           C  
HETATM   16  H1  UNL     1       0.842   1.315   0.796  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.057   2.364   0.586  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.021   1.050  -0.115  1.00  0.00           H  
HETATM   19  H4  UNL     1       4.718  -1.325  -0.613  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.482  -2.404  -0.417  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.029  -2.035   1.420  1.00  0.00           H  
HETATM   22  H7  UNL     1      -4.217  -0.990   1.277  1.00  0.00           H  
HETATM   23  H8  UNL     1      -5.143   1.887   0.602  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.628   2.026  -1.268  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.420   0.972  -1.136  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    9
CONECT    3    4    4    8
CONECT    4    5   16
CONECT    5    6    6   17
CONECT    6    7   18
CONECT    7    8    8   19
CONECT    8   20
CONECT    9   10   10   15
CONECT   10   11   21
CONECT   11   12   12   22
CONECT   12   13   14
CONECT   13   23
CONECT   14   15   15   24
CONECT   15   25
END
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SMILES for HMDB0240708 (4-Hydroxybenzophenone)

OC1=CC=C(C=C1)C(=O)C1=CC=CC=C1
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INCHI for HMDB0240708 (4-Hydroxybenzophenone)

InChI=1S/C13H10O2/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,14H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(4-Hydroxyphenyl)phenylmethanoneKegg
Para-hydroxybenzophenoneHMDB
4-Hydroxybenzophenone, ion(1-)HMDB
Chemical FormulaC13H10O2
Average Molecular Weight198.221
Monoisotopic Molecular Weight198.068079562
IUPAC Name4-benzoylphenol
Traditional Name4-hydroxybenzophenone
CAS Registry NumberNot Available
SMILES
OC1=CC=C(C=C1)C(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C13H10O2/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,14H
InChI KeyNPFYZDNDJHZQKY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzophenones
Direct ParentBenzophenones
Alternative Parents
Substituents
  • Benzophenone
  • Aryl-phenylketone
  • Diphenylmethane
  • Aryl ketone
  • Benzoyl
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID13708
KEGG Compound IDC14230
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14347
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available