Hmdb loader

Showing metabocard for Benzophenone (HMDB0032049)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 17:47:27 UTC
Update Date2023-02-21 17:21:33 UTC
HMDB IDHMDB0032049
Secondary Accession Numbers
  • HMDB32049
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
Data?1677000093
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032049 (Benzophenone)

  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 HMDB0032049 (Benzophenone)

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 HMDB0032049 (Benzophenone)

  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>
HMDB0032049

> <DATABASE_NAME>
hmdb

> <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 HMDB0032049 (Benzophenone)

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 HMDB0032049 (Benzophenone)

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
Download

3D PDB for HMDB0032049 (Benzophenone)

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
Download

SMILES for HMDB0032049 (Benzophenone)

O=C(C1=CC=CC=C1)C1=CC=CC=C1
Download

INCHI for HMDB0032049 (Benzophenone)

InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
Download
View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC13H10O
Average Molecular Weight182.2179
Monoisotopic Molecular Weight182.073164942
IUPAC Namediphenylmethanone
Traditional Namebenzophenone
CAS Registry Number119-61-9
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
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
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Health effectOrganoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological roleEnvironmental role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point26 °CNot Available
Boiling Point305.00 to 307.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.14 mg/mL at 25 °CNot Available
LogP3.18Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
  • Feces
  • Saliva
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not Specified
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.0141 (0.0110-0.0181) umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal
    • National Health a...
 details
UrineDetected and Quantified0.0160 (0.0121-0.0212) umol/mmol creatinineChildren (1-13 years old)Not SpecifiedNormal
    • National Health a...
 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01878
Phenol Explorer Compound IDNot Available
FooDB IDFDB008753
KNApSAcK IDC00055728
Chemspider ID2991
KEGG Compound IDC06354
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBenzophenone
METLIN IDNot Available
PubChem Compound3102
PDB IDBZQ
ChEBI ID41308
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1016331
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Vigorita MG, Previtera T, Trovato A, Monforte MT, Barbera R, Bisignano G: N-trifluoroacetyl derivatives as pharmacological agents. IV--Antiinflammatory and related properties; antimicrobial activity of some polyaromatic trifluoroacetamides. Farmaco. 1989 Feb;44(2):173-84. [PubMed:2775414 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .