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Showing metabocard for Diphenylcyclopropenone (HMDB0251457)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:48:58 UTC
Update Date2021-09-26 23:03:28 UTC
HMDB IDHMDB0251457
Secondary Accession NumbersNone
Metabolite Identification
Common NameDiphenylcyclopropenone
DescriptionDiphencyprone, also known as DPC, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Diphencyprone is an extremely weak basic (essentially neutral) compound (based on its pKa). A cyclopropenone compound having phenyl substituents at the 2- and 3-positions. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diphenylcyclopropenone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diphenylcyclopropenone 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0251457 (Diphenylcyclopropenone)


  Mrv1533004161515232D          

 16 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.1895    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
  2  4  1  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  3 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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
M  END
Download

3D MOL for HMDB0251457 (Diphenylcyclopropenone)

HMDB0251457
     RDKit          3D
Diphenylcyclopropenone
 26 28  0  0  0  0  0  0  0  0999 V2000
    0.3191   -2.8494    2.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775   -1.8627    1.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805   -0.8108    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931   -0.1086    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0119   -0.7201   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1774   -0.0557   -0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041    1.2883   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2687    1.8800    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1109    1.2175    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5950   -0.9997    0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104   -0.6027    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7347   -1.3965   -0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9807   -1.0002   -0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4410    0.2579   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350    1.0901    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925    0.6722    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730   -1.7755   -0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575   -0.5733   -1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2116    1.8086   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3383    2.9133    0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997    1.6845    1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862   -2.4015   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6066   -1.6742   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4115    0.6163   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9689    2.0871    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    1.3151    1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  3 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10  2  1  0
 16 11  1  0
  9  4  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 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 HMDB0251457 (Diphenylcyclopropenone)


  Mrv1533004161515232D          

 16 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.1895    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
  2  4  1  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  3 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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251457

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1C(=C1C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O/c16-15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10H

> <INCHI_KEY>
HCIBTBXNLVOFER-UHFFFAOYSA-N

> <FORMULA>
C15H10O

> <MOLECULAR_WEIGHT>
206.244

> <EXACT_MASS>
206.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
22.74212304406331

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diphenylcycloprop-2-en-1-one

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
3.848232496333333

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.29596596562743

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
64.41860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diphenylcyclopropenone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0251457 (Diphenylcyclopropenone)

HMDB0251457
     RDKit          3D
Diphenylcyclopropenone
 26 28  0  0  0  0  0  0  0  0999 V2000
    0.3191   -2.8494    2.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775   -1.8627    1.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805   -0.8108    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931   -0.1086    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0119   -0.7201   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1774   -0.0557   -0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041    1.2883   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2687    1.8800    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1109    1.2175    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5950   -0.9997    0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104   -0.6027    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7347   -1.3965   -0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9807   -1.0002   -0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4410    0.2579   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350    1.0901    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925    0.6722    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730   -1.7755   -0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575   -0.5733   -1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2116    1.8086   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3383    2.9133    0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997    1.6845    1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862   -2.4015   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6066   -1.6742   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4115    0.6163   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9689    2.0871    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    1.3151    1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  3 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10  2  1  0
 16 11  1  0
  9  4  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 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 HMDB0251457 (Diphenylcyclopropenone)

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.104  -3.644   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.564  -3.644   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -4.414   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770  -5.954   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.104  -6.724   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.437  -5.954   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.437  -4.414   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.104  -3.644   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.437  -4.414   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.771  -3.644   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.105  -4.414   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.105  -5.954   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.771  -6.724   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.437  -5.954   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    2    5                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    3   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END
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3D PDB for HMDB0251457 (Diphenylcyclopropenone)

COMPND    HMDB0251457
HETATM    1  O1  UNL     1       0.319  -2.849   2.302  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.177  -1.863   1.532  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.781  -0.811   0.813  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.993  -0.109   0.443  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.012  -0.720  -0.245  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.177  -0.056  -0.604  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.304   1.288  -0.243  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.269   1.880   0.447  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.111   1.218   0.803  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.595  -1.000   0.771  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.910  -0.603   0.291  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.735  -1.396  -0.460  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.981  -1.000  -0.908  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.441   0.258  -0.594  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.635   1.090   0.164  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.392   0.672   0.601  1.00  0.00           C  
HETATM   17  H1  UNL     1       2.873  -1.775  -0.509  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.958  -0.573  -1.147  1.00  0.00           H  
HETATM   19  H3  UNL     1       5.212   1.809  -0.522  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.338   2.913   0.738  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.300   1.684   1.344  1.00  0.00           H  
HETATM   22  H6  UNL     1      -2.386  -2.402  -0.720  1.00  0.00           H  
HETATM   23  H7  UNL     1      -4.607  -1.674  -1.509  1.00  0.00           H  
HETATM   24  H8  UNL     1      -5.411   0.616  -0.922  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.969   2.087   0.428  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.761   1.315   1.192  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4   10   10
CONECT    4    5    5    9
CONECT    5    6   17
CONECT    6    7    7   18
CONECT    7    8   19
CONECT    8    9    9   20
CONECT    9   21
CONECT   10   11
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 HMDB0251457 (Diphenylcyclopropenone)

O=C1C(=C1C1=CC=CC=C1)C1=CC=CC=C1
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INCHI for HMDB0251457 (Diphenylcyclopropenone)

InChI=1S/C15H10O/c16-15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10H
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Synonyms
ValueSource
2,3-Diphenylcycloprop-2-en-1-oneChEBI
2,3-DiphenylcyclopropenoneChEBI
DPCChEBI
DPCPChEBI
DiphencyproneChEBI
2,3-Diphenyl-2-cyclopropen-1-oneMeSH
Diphenylcyclopropenone monohydrateMeSH
Chemical FormulaC15H10O
Average Molecular Weight206.244
Monoisotopic Molecular Weight206.073164942
IUPAC Namediphenylcycloprop-2-en-1-one
Traditional Namediphenylcyclopropenone
CAS Registry NumberNot Available
SMILES
O=C1C(=C1C1=CC=CC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C15H10O/c16-15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10H
InChI KeyHCIBTBXNLVOFER-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Cyclic 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 location
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
PropertyValueSource
logP3.72ALOGPS
logP3.85ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)-8.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity64.42 m³·mol⁻¹ChemAxon
Polarizability22.74 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+149.12630932474
DeepCCS[M-H]-146.73130932474
DeepCCS[M-2H]-179.97630932474
DeepCCS[M+Na]+155.03930932474
AllCCS[M+H]+144.932859911
AllCCS[M+H-H2O]+140.532859911
AllCCS[M+NH4]+149.132859911
AllCCS[M+Na]+150.232859911
AllCCS[M-H]-148.432859911
AllCCS[M+Na-2H]-147.732859911
AllCCS[M+HCOO]-147.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DiphenylcyclopropenoneO=C1C(=C1C1=CC=CC=C1)C1=CC=CC=C12768.2Standard polar33892256
DiphenylcyclopropenoneO=C1C(=C1C1=CC=CC=C1)C1=CC=CC=C11838.1Standard non polar33892256
DiphenylcyclopropenoneO=C1C(=C1C1=CC=CC=C1)C1=CC=CC=C11817.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Diphenylcyclopropenone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-0980000000-d3257e509ffef2fbc9d42021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diphenylcyclopropenone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Diphenylcyclopropenone LC-ESI-qTof , Positive-QTOFsplash10-0a6r-0980000000-df3e8a9cbfaa4e19de322017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Diphenylcyclopropenone , positive-QTOFsplash10-0a6r-0980000000-df3e8a9cbfaa4e19de322017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Diphenylcyclopropenone 35V, Positive-QTOFsplash10-004i-0920000000-2012480e3689e8d918d62021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenylcyclopropenone 10V, Positive-QTOFsplash10-0a4i-0090000000-63e29cb75c5d5215b0ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenylcyclopropenone 20V, Positive-QTOFsplash10-0a6r-0590000000-8c201e7f09132dba49ab2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenylcyclopropenone 40V, Positive-QTOFsplash10-004l-5910000000-92f8c8704303161db6e62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenylcyclopropenone 10V, Negative-QTOFsplash10-0a4i-0090000000-9d0ad3542e8124d705532016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenylcyclopropenone 20V, Negative-QTOFsplash10-0a4i-0090000000-240005dbe8893058350f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenylcyclopropenone 40V, Negative-QTOFsplash10-0a70-3970000000-5a4ed3f8951da261a91d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenylcyclopropenone 10V, Positive-QTOFsplash10-0a4i-0090000000-8542e9f7b2f8832e90362021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenylcyclopropenone 20V, Positive-QTOFsplash10-0a4i-0090000000-8542e9f7b2f8832e90362021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenylcyclopropenone 40V, Positive-QTOFsplash10-004i-0900000000-30ce4a58a5ca739be38f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenylcyclopropenone 10V, Negative-QTOFsplash10-0a4i-0090000000-5c1dd72dd38edfd842472021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenylcyclopropenone 20V, Negative-QTOFsplash10-0a4i-0090000000-5c1dd72dd38edfd842472021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenylcyclopropenone 40V, Negative-QTOFsplash10-0pb9-0590000000-6420b71ed965cdf371ba2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB12173
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDiphenylcyclopropenone
METLIN IDNot Available
PubChem Compound65057
PDB IDNot Available
ChEBI ID53074
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 References
  1. 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 ]