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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 06:19:09 UTC

Update Date

2022-03-07 03:17:59 UTC

HMDB ID

HMDB0062791

Secondary Accession Numbers

HMDB62791

Metabolite Identification

Common Name

(2,3-diphenylcyclopropyl)methyl Phenyl Sulfoxide

Description

(2,3-diphenylcyclopropyl)methyl Phenyl Sulfoxide is classified as a member of the Stilbenes. Stilbenes are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. (2,3-diphenylcyclopropyl)methyl Phenyl Sulfoxide is considered to be practically insoluble (in water) and basic

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0062791
     RDKit          3D
(2,3-diphenylcyclopropyl)methyl Phenyl Sulfoxide
 44 47  0  0  0  0  0  0  0  0999 V2000
    1.3524    1.2747    2.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    1.2846    0.8882 S   0  0  0  0  0  4  0  0  0  0  0  0
    1.0540    1.7024   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1385    0.5368   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661    0.1274    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -1.3316    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629   -1.8369    1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635   -3.1741    1.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988   -4.0009    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   -3.4920   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277   -2.1389   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311    0.7056   -0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916    2.0109   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671    2.4628   -1.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4144    3.6645   -1.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2736    4.4368   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5197    4.0165    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    2.7943    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706   -0.1362    0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3073   -0.0814   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0092   -1.2440   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -2.4867    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041   -2.5360    0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799   -1.3737    0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964    2.6354   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    1.8617   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594   -0.2807   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7235    0.6539    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3447   -1.2086    2.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763   -3.5856    2.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360   -5.0445    0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633   -4.1531   -1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257   -1.7973   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523    0.0546   -1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524    1.8305   -2.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241    4.0412   -2.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7698    5.3877   -0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088    4.6138    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755    2.5020    1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    0.8702   -0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9971   -1.2208   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1382   -3.3823   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242   -3.5066    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250   -1.4563    1.4422 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  2 19  1  0
 19 20  2  0
 20 21  1  0
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 22 23  1  0
 23 24  2  0
 12  4  1  0
 18 13  1  0
 24 19  1  0
 11  6  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
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  8 30  1  0
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 17 38  1  0
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 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
M  END


  Mrv1652303231707192D          

 24 27  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   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
    1.4289   -2.4750    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
    1.0164   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -4.4270    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
   -0.4125   -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
    3.2704   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  5 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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062791

> <DATABASE_NAME>
hmdb

> <SMILES>
O=S(CC1C(C1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20OS/c23-24(19-14-8-3-9-15-19)16-20-21(17-10-4-1-5-11-17)22(20)18-12-6-2-7-13-18/h1-15,20-22H,16H2

> <INCHI_KEY>
MVULGCSHGFLUBH-UHFFFAOYSA-N

> <FORMULA>
C22H20OS

> <MOLECULAR_WEIGHT>
332.46

> <EXACT_MASS>
332.123486438

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.646866981140946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[(benzenesulfinyl)methyl]-3-phenylcyclopropyl}benzene

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
4.481073083333335

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.52445371478961

> <JCHEM_PKA_STRONGEST_BASIC>
-8.161752810784368

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
101.62100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-[(benzenesulfinyl)methyl]-3-phenylcyclopropyl}benzene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0062791
     RDKit          3D
(2,3-diphenylcyclopropyl)methyl Phenyl Sulfoxide
 44 47  0  0  0  0  0  0  0  0999 V2000
    1.3524    1.2747    2.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    1.2846    0.8882 S   0  0  0  0  0  4  0  0  0  0  0  0
    1.0540    1.7024   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1385    0.5368   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661    0.1274    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -1.3316    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629   -1.8369    1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635   -3.1741    1.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988   -4.0009    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   -3.4920   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277   -2.1389   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311    0.7056   -0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916    2.0109   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671    2.4628   -1.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4144    3.6645   -1.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2736    4.4368   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5197    4.0165    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    2.7943    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706   -0.1362    0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3073   -0.0814   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0092   -1.2440   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -2.4867    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041   -2.5360    0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799   -1.3737    0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964    2.6354   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    1.8617   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594   -0.2807   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7235    0.6539    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3447   -1.2086    2.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763   -3.5856    2.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360   -5.0445    0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633   -4.1531   -1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257   -1.7973   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523    0.0546   -1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524    1.8305   -2.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241    4.0412   -2.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7698    5.3877   -0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088    4.6138    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755    2.5020    1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    0.8702   -0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9971   -1.2208   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1382   -3.3823   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242   -3.5066    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250   -1.4563    1.4422 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  2 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 12  4  1  0
 18 13  1  0
 24 19  1  0
 11  6  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
M  END

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0       1.334  -2.310   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.437  -5.954   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.897  -5.954   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.564  -6.724   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.564  -8.264   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770  -9.034   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.104  -8.264   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.104  -6.724   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.770  -5.954   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.771  -6.724   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       7.438  -6.724   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.438  -8.264   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.105  -9.034   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.771  -8.264   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    4    7                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    5   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19    2   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0062791
HETATM    1  O1  UNL     1       1.352   1.275   2.186  1.00  0.00           O  
HETATM    2  S1  UNL     1       2.102   1.285   0.888  1.00  0.00           S  
HETATM    3  C1  UNL     1       1.054   1.702  -0.510  1.00  0.00           C  
HETATM    4  C2  UNL     1       0.139   0.537  -0.765  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.766   0.127   0.329  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.098  -1.332   0.490  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.363  -1.837   1.734  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.663  -3.174   1.870  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.699  -4.001   0.770  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.432  -3.492  -0.477  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.128  -2.139  -0.619  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.331   0.706  -0.920  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.992   2.011  -0.841  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.767   2.463  -1.902  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.414   3.664  -1.879  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.274   4.437  -0.747  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.520   4.017   0.306  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.866   2.794   0.275  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.071  -0.136   0.591  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.307  -0.081  -0.007  1.00  0.00           C  
HETATM   21  C19 UNL     1       5.009  -1.244  -0.204  1.00  0.00           C  
HETATM   22  C20 UNL     1       4.542  -2.487   0.168  1.00  0.00           C  
HETATM   23  C21 UNL     1       3.304  -2.536   0.766  1.00  0.00           C  
HETATM   24  C22 UNL     1       2.580  -1.374   0.974  1.00  0.00           C  
HETATM   25  H1  UNL     1       0.496   2.635  -0.376  1.00  0.00           H  
HETATM   26  H2  UNL     1       1.664   1.862  -1.435  1.00  0.00           H  
HETATM   27  H3  UNL     1       0.659  -0.281  -1.333  1.00  0.00           H  
HETATM   28  H4  UNL     1      -0.723   0.654   1.275  1.00  0.00           H  
HETATM   29  H5  UNL     1      -1.345  -1.209   2.638  1.00  0.00           H  
HETATM   30  H6  UNL     1      -1.876  -3.586   2.858  1.00  0.00           H  
HETATM   31  H7  UNL     1      -1.936  -5.045   0.897  1.00  0.00           H  
HETATM   32  H8  UNL     1      -1.463  -4.153  -1.336  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.926  -1.797  -1.629  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.752   0.055  -1.727  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.852   1.830  -2.769  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.024   4.041  -2.690  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.770   5.388  -0.697  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.409   4.614   1.186  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.276   2.502   1.153  1.00  0.00           H  
HETATM   40  H16 UNL     1       4.700   0.870  -0.309  1.00  0.00           H  
HETATM   41  H17 UNL     1       5.997  -1.221  -0.679  1.00  0.00           H  
HETATM   42  H18 UNL     1       5.138  -3.382  -0.010  1.00  0.00           H  
HETATM   43  H19 UNL     1       2.924  -3.507   1.064  1.00  0.00           H  
HETATM   44  H20 UNL     1       1.625  -1.456   1.442  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   19
CONECT    3    4   25   26
CONECT    4    5   12   27
CONECT    5    6   12   28
CONECT    6    7    7   11
CONECT    7    8   29
CONECT    8    9    9   30
CONECT    9   10   31
CONECT   10   11   11   32
CONECT   11   33
CONECT   12   13   34
CONECT   13   14   14   18
CONECT   14   15   35
CONECT   15   16   16   36
CONECT   16   17   37
CONECT   17   18   18   38
CONECT   18   39
CONECT   19   20   20   24
CONECT   20   21   40
CONECT   21   22   22   41
CONECT   22   23   42
CONECT   23   24   24   43
CONECT   24   44
END

HMDB0062791
     RDKit          3D
(2,3-diphenylcyclopropyl)methyl Phenyl Sulfoxide
 44 47  0  0  0  0  0  0  0  0999 V2000
    1.3524    1.2747    2.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    1.2846    0.8882 S   0  0  0  0  0  4  0  0  0  0  0  0
    1.0540    1.7024   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1385    0.5368   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661    0.1274    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -1.3316    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629   -1.8369    1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635   -3.1741    1.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988   -4.0009    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   -3.4920   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277   -2.1389   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311    0.7056   -0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916    2.0109   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671    2.4628   -1.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4144    3.6645   -1.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2736    4.4368   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5197    4.0165    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    2.7943    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706   -0.1362    0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3073   -0.0814   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0092   -1.2440   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -2.4867    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041   -2.5360    0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799   -1.3737    0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964    2.6354   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    1.8617   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594   -0.2807   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7235    0.6539    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3447   -1.2086    2.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763   -3.5856    2.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360   -5.0445    0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633   -4.1531   -1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257   -1.7973   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523    0.0546   -1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524    1.8305   -2.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241    4.0412   -2.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7698    5.3877   -0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088    4.6138    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755    2.5020    1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    0.8702   -0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9971   -1.2208   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1382   -3.3823   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242   -3.5066    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250   -1.4563    1.4422 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  2 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 12  4  1  0
 18 13  1  0
 24 19  1  0
 11  6  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,1'-{3-[(phenylsulfinyl)methyl]cyclopropane-1,2-diyl}dibenzene	ChEBI
1,1'-{3-[(phenylsulphinyl)methyl]cyclopropane-1,2-diyl}dibenzene	Generator
(2,3-Diphenylcyclopropyl)methyl phenyl sulphoxide	Generator

Chemical Formula

C₂₂H₂₀OS

Average Molecular Weight

332.46

Monoisotopic Molecular Weight

332.123486438

IUPAC Name

{2-[(benzenesulfinyl)methyl]-3-phenylcyclopropyl}benzene

Traditional Name

{2-[(benzenesulfinyl)methyl]-3-phenylcyclopropyl}benzene

CAS Registry Number

Not Available

SMILES

O=S(CC1C(C1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C22H20OS/c23-24(19-14-8-3-9-15-19)16-20-21(17-10-4-1-5-11-17)22(20)18-12-6-2-7-13-18/h1-15,20-22H,16H2

InChI Key

MVULGCSHGFLUBH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Phenyl sulfoxide
Benzenoid
Monocyclic benzene moiety
Sulfoxide
Sulfinyl compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

sulfoxide (CHEBI:84273 )
cyclopropanes (CHEBI:84273 )
benzenes (CHEBI:84273 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.011 g/l	ALOGPS
LogP	4.13	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.13	ALOGPS
logP	4.48	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	19.52	ChemAxon
pKa (Strongest Basic)	-8.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	101.62 m³·mol⁻¹	ChemAxon
Polarizability	37.65 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	177.714	31661259
DarkChem	[M-H]-	178.225	31661259
DeepCCS	[M+H]+	173.07	30932474
DeepCCS	[M-H]-	170.712	30932474
DeepCCS	[M-2H]-	204.588	30932474
DeepCCS	[M+Na]+	179.815	30932474
AllCCS	[M+H]+	181.7	32859911
AllCCS	[M+H-H2O]+	178.4	32859911
AllCCS	[M+NH4]+	184.7	32859911
AllCCS	[M+Na]+	185.5	32859911
AllCCS	[M-H]-	183.0	32859911
AllCCS	[M+Na-2H]-	182.3	32859911
AllCCS	[M+HCOO]-	181.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2,3-diphenylcyclopropyl)methyl Phenyl Sulfoxide	O=S(CC1C(C1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1	4282.2	Standard polar	33892256
(2,3-diphenylcyclopropyl)methyl Phenyl Sulfoxide	O=S(CC1C(C1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1	2851.7	Standard non polar	33892256
(2,3-diphenylcyclopropyl)methyl Phenyl Sulfoxide	O=S(CC1C(C1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1	2730.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2,3-diphenylcyclopropyl)methyl Phenyl Sulfoxide GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-2920000000-4d98b6a00099362ea690	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2,3-diphenylcyclopropyl)methyl Phenyl Sulfoxide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2,3-diphenylcyclopropyl)methyl Phenyl Sulfoxide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,3-diphenylcyclopropyl)methyl Phenyl Sulfoxide 10V, Positive-QTOF	splash10-001i-0019000000-9425624d890c33e5e95b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,3-diphenylcyclopropyl)methyl Phenyl Sulfoxide 20V, Positive-QTOF	splash10-003u-6965000000-210890c1daf6205a5b4f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,3-diphenylcyclopropyl)methyl Phenyl Sulfoxide 40V, Positive-QTOF	splash10-004i-5940000000-26f5cba9874cb50be660	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,3-diphenylcyclopropyl)methyl Phenyl Sulfoxide 10V, Negative-QTOF	splash10-0059-1907000000-f0f75a7a732a945e3cd3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,3-diphenylcyclopropyl)methyl Phenyl Sulfoxide 20V, Negative-QTOF	splash10-004i-1903000000-5509df83294e8fc72628	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,3-diphenylcyclopropyl)methyl Phenyl Sulfoxide 40V, Negative-QTOF	splash10-004i-9660000000-fee9e019b39f052ccdf6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,3-diphenylcyclopropyl)methyl Phenyl Sulfoxide 10V, Positive-QTOF	splash10-001i-0349000000-0c22f63736b31b1b96ba	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,3-diphenylcyclopropyl)methyl Phenyl Sulfoxide 20V, Positive-QTOF	splash10-0006-0910000000-e6b6a474aa6c4b5bf2a1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,3-diphenylcyclopropyl)methyl Phenyl Sulfoxide 40V, Positive-QTOF	splash10-004i-9810000000-ee32c56d386f8ad4961f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,3-diphenylcyclopropyl)methyl Phenyl Sulfoxide 10V, Negative-QTOF	splash10-004i-0902000000-ed62f702ed034dcfbead	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,3-diphenylcyclopropyl)methyl Phenyl Sulfoxide 20V, Negative-QTOF	splash10-06w9-5977000000-95e1398fb17cb5bb2205	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2,3-diphenylcyclopropyl)methyl Phenyl Sulfoxide 40V, Negative-QTOF	splash10-0fbl-2940000000-72cd35684967393a9c84	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

562543

PDB ID

Not Available

ChEBI ID

84273

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for (2,3-diphenylcyclopropyl)methyl Phenyl Sulfoxide (HMDB0062791)

MOL for HMDB0062791 ((2,3-diphenylcyclopropyl)methyl Phenyl Sulfoxide)

3D MOL for HMDB0062791 ((2,3-diphenylcyclopropyl)methyl Phenyl Sulfoxide)

3D SDF for HMDB0062791 ((2,3-diphenylcyclopropyl)methyl Phenyl Sulfoxide)

3D-SDF for HMDB0062791 ((2,3-diphenylcyclopropyl)methyl Phenyl Sulfoxide)

PDB for HMDB0062791 ((2,3-diphenylcyclopropyl)methyl Phenyl Sulfoxide)

3D PDB for HMDB0062791 ((2,3-diphenylcyclopropyl)methyl Phenyl Sulfoxide)

SMILES for HMDB0062791 ((2,3-diphenylcyclopropyl)methyl Phenyl Sulfoxide)

INCHI for HMDB0062791 ((2,3-diphenylcyclopropyl)methyl Phenyl Sulfoxide)

Structure for HMDB0062791 ((2,3-diphenylcyclopropyl)methyl Phenyl Sulfoxide)

3D Structure for HMDB0062791 ((2,3-diphenylcyclopropyl)methyl Phenyl Sulfoxide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra