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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:31:29 UTC

Update Date

2022-03-07 02:52:13 UTC

HMDB ID

HMDB0029614

Secondary Accession Numbers

HMDB29614

Metabolite Identification

Common Name

(±)-Conen

Description

(±)-Conen 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. Based on a literature review very few articles have been published on (±)-Conen.

Structure

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

HMDB0029614
     RDKit          3D
(±)-Conen
 39 39  0  0  0  0  0  0  0  0999 V2000
   -4.2539   -1.6279    1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804   -2.5877    0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465   -1.9300   -0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575   -1.0425   -0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4232    0.0053    0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446    0.9448    0.0929 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0167    1.6339    1.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883    2.3444   -1.4789 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701    4.0107   -0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3707    4.5704   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6661   -0.2895   -0.1436 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509    0.5407    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3087   -0.3496    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705   -1.2199    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515   -2.0511    1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4728   -2.0185   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1418   -1.1554   -1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0544   -0.3374   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967   -1.4394    2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7006   -0.6891    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0488   -2.1143    1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8128   -3.1728    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355   -3.3128    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2523   -1.3801   -1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1660   -2.7605   -1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0652   -0.6088   -1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450   -1.6314   -0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359    4.0633   -0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5091    4.6651   -1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414    5.0440   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0483    3.7686    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014    5.3264    0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2542    1.4972   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0215    0.7555    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0888   -1.2472    2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9991   -2.7234    1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3255   -2.6737   -0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7324   -1.1526   -2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933    0.3453   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 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
 18 13  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 12 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
M  END


  Mrv0541 05061304502D          

 18 18  0  0  0  0            999 V2000
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.5855    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
    0.7145   -0.4125    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
    0.0000    0.0000    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    0.8250    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  5  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17  4  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029614

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCOP(=O)(SCC)SCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H21O2PS2/c1-3-5-11-15-16(14,17-4-2)18-12-13-9-7-6-8-10-13/h6-10H,3-5,11-12H2,1-2H3

> <INCHI_KEY>
WRIYPTGFYKBSFU-UHFFFAOYSA-N

> <FORMULA>
C13H21O2PS2

> <MOLECULAR_WEIGHT>
304.408

> <EXACT_MASS>
304.072057808

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
33.38854184774003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butyl (benzylsulfanyl)(ethylsulfanyl)phosphinate

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
4.508846597333333

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.403469312671236

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
84.3314

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl benzylsulfanyl(ethylsulfanyl)phosphinate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0029614
     RDKit          3D
(±)-Conen
 39 39  0  0  0  0  0  0  0  0999 V2000
   -4.2539   -1.6279    1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804   -2.5877    0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465   -1.9300   -0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575   -1.0425   -0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4232    0.0053    0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446    0.9448    0.0929 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0167    1.6339    1.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883    2.3444   -1.4789 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701    4.0107   -0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3707    4.5704   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6661   -0.2895   -0.1436 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509    0.5407    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3087   -0.3496    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705   -1.2199    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515   -2.0511    1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4728   -2.0185   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1418   -1.1554   -1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0544   -0.3374   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967   -1.4394    2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7006   -0.6891    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0488   -2.1143    1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8128   -3.1728    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355   -3.3128    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2523   -1.3801   -1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1660   -2.7605   -1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0652   -0.6088   -1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450   -1.6314   -0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359    4.0633   -0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5091    4.6651   -1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414    5.0440   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0483    3.7686    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014    5.3264    0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2542    1.4972   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0215    0.7555    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0888   -1.2472    2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9991   -2.7234    1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3255   -2.6737   -0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7324   -1.1526   -2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933    0.3453   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 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
 18 13  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 12 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
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.850   4.826   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.310   4.826   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.540   6.160   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000   7.700   0.000  0.00  0.00           O+0
HETATM   16  P   UNK     0       0.000   6.160   0.000  0.00  0.00           P+0
HETATM   17  S   UNK     0      -1.540   6.160   0.000  0.00  0.00           S+0
HETATM   18  S   UNK     0       0.000   4.620   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   17                                                       
CONECT    5    3   11                                                       
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   13                                                       
CONECT   10    8   13                                                       
CONECT   11    5   15                                                       
CONECT   12   13   18                                                       
CONECT   13    9   10   12                                                  
CONECT   14   16                                                            
CONECT   15   11   16                                                       
CONECT   16   14   15   17   18                                             
CONECT   17    4   16                                                       
CONECT   18   12   16                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0029614
HETATM    1  C1  UNL     1      -4.254  -1.628   1.365  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.880  -2.588   0.285  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.446  -1.930  -0.998  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.258  -1.043  -0.864  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.423   0.005   0.009  1.00  0.00           O  
HETATM    6  P1  UNL     1      -1.045   0.945   0.093  1.00  0.00           P  
HETATM    7  O2  UNL     1      -1.017   1.634   1.433  1.00  0.00           O  
HETATM    8  S1  UNL     1      -1.088   2.344  -1.479  1.00  0.00           S  
HETATM    9  C5  UNL     1      -1.470   4.011  -0.890  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.371   4.570  -0.005  1.00  0.00           C  
HETATM   11  S2  UNL     1       0.666  -0.290  -0.144  1.00  0.00           S  
HETATM   12  C7  UNL     1       2.151   0.541   0.443  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.309  -0.350   0.258  1.00  0.00           C  
HETATM   14  C9  UNL     1       3.671  -1.220   1.253  1.00  0.00           C  
HETATM   15  C10 UNL     1       4.751  -2.051   1.082  1.00  0.00           C  
HETATM   16  C11 UNL     1       5.473  -2.019  -0.075  1.00  0.00           C  
HETATM   17  C12 UNL     1       5.142  -1.155  -1.105  1.00  0.00           C  
HETATM   18  C13 UNL     1       4.054  -0.337  -0.900  1.00  0.00           C  
HETATM   19  H1  UNL     1      -3.397  -1.439   2.074  1.00  0.00           H  
HETATM   20  H2  UNL     1      -4.701  -0.689   0.996  1.00  0.00           H  
HETATM   21  H3  UNL     1      -5.049  -2.114   1.996  1.00  0.00           H  
HETATM   22  H4  UNL     1      -4.813  -3.173   0.027  1.00  0.00           H  
HETATM   23  H5  UNL     1      -3.136  -3.313   0.664  1.00  0.00           H  
HETATM   24  H6  UNL     1      -4.252  -1.380  -1.495  1.00  0.00           H  
HETATM   25  H7  UNL     1      -3.166  -2.761  -1.695  1.00  0.00           H  
HETATM   26  H8  UNL     1      -2.065  -0.609  -1.879  1.00  0.00           H  
HETATM   27  H9  UNL     1      -1.345  -1.631  -0.624  1.00  0.00           H  
HETATM   28  H10 UNL     1      -2.436   4.063  -0.352  1.00  0.00           H  
HETATM   29  H11 UNL     1      -1.509   4.665  -1.790  1.00  0.00           H  
HETATM   30  H12 UNL     1       0.441   5.044  -0.592  1.00  0.00           H  
HETATM   31  H13 UNL     1       0.048   3.769   0.650  1.00  0.00           H  
HETATM   32  H14 UNL     1      -0.801   5.326   0.682  1.00  0.00           H  
HETATM   33  H15 UNL     1       2.254   1.497  -0.093  1.00  0.00           H  
HETATM   34  H16 UNL     1       2.022   0.755   1.520  1.00  0.00           H  
HETATM   35  H17 UNL     1       3.089  -1.247   2.189  1.00  0.00           H  
HETATM   36  H18 UNL     1       4.999  -2.723   1.900  1.00  0.00           H  
HETATM   37  H19 UNL     1       6.326  -2.674  -0.212  1.00  0.00           H  
HETATM   38  H20 UNL     1       5.732  -1.153  -2.010  1.00  0.00           H  
HETATM   39  H21 UNL     1       3.793   0.345  -1.717  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6
CONECT    6    7    7    8   11
CONECT    8    9
CONECT    9   10   28   29
CONECT   10   30   31   32
CONECT   11   12
CONECT   12   13   33   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
END

HMDB0029614
     RDKit          3D
(±)-Conen
 39 39  0  0  0  0  0  0  0  0999 V2000
   -4.2539   -1.6279    1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804   -2.5877    0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465   -1.9300   -0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575   -1.0425   -0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4232    0.0053    0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446    0.9448    0.0929 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0167    1.6339    1.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883    2.3444   -1.4789 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701    4.0107   -0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3707    4.5704   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6661   -0.2895   -0.1436 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509    0.5407    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3087   -0.3496    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705   -1.2199    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515   -2.0511    1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4728   -2.0185   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1418   -1.1554   -1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0544   -0.3374   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967   -1.4394    2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7006   -0.6891    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0488   -2.1143    1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8128   -3.1728    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355   -3.3128    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2523   -1.3801   -1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1660   -2.7605   -1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0652   -0.6088   -1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450   -1.6314   -0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359    4.0633   -0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5091    4.6651   -1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414    5.0440   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0483    3.7686    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014    5.3264    0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2542    1.4972   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0215    0.7555    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0888   -1.2472    2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9991   -2.7234    1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3255   -2.6737   -0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7324   -1.1526   -2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933    0.3453   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 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
 18 13  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 12 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
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Butyl (benzylsulfanyl)(ethylsulfanyl)phosphinic acid	HMDB
Butyl (benzylsulphanyl)(ethylsulphanyl)phosphinate	HMDB
Butyl (benzylsulphanyl)(ethylsulphanyl)phosphinic acid	HMDB

Chemical Formula

C₁₃H₂₁O₂PS₂

Average Molecular Weight

304.408

Monoisotopic Molecular Weight

304.072057808

IUPAC Name

butyl (benzylsulfanyl)(ethylsulfanyl)phosphinate

Traditional Name

butyl benzylsulfanyl(ethylsulfanyl)phosphinate

CAS Registry Number

Not Available

SMILES

CCCCOP(=O)(SCC)SCC1=CC=CC=C1

InChI Identifier

InChI=1S/C13H21O2PS2/c1-3-5-11-15-16(14,17-4-2)18-12-13-9-7-6-8-10-13/h6-10H,3-5,11-12H2,1-2H3

InChI Key

WRIYPTGFYKBSFU-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Sulfenyl compound
Organothiophosphorus compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0029614)
Cell membrane (HMDB: HMDB0029614)

Source

Endogenous

Endogenous (HMDB: HMDB0029614)

Exogenous

Food

Food (HMDB: HMDB0029614)

Exogenous (HMDB: HMDB0029614)

Process

Not Available

Role

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0096 g/L	ALOGPS
logP	3.99	ALOGPS
logP	4.51	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	84.33 m³·mol⁻¹	ChemAxon
Polarizability	33.39 Å³	ChemAxon
Number of Rings	1	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]+	169.372	31661259
DarkChem	[M-H]-	165.539	31661259
DeepCCS	[M+H]+	165.761	30932474
DeepCCS	[M-H]-	163.403	30932474
DeepCCS	[M-2H]-	196.864	30932474
DeepCCS	[M+Na]+	172.801	30932474
AllCCS	[M+H]+	166.9	32859911
AllCCS	[M+H-H2O]+	164.0	32859911
AllCCS	[M+NH4]+	169.5	32859911
AllCCS	[M+Na]+	170.3	32859911
AllCCS	[M-H]-	166.3	32859911
AllCCS	[M+Na-2H]-	167.0	32859911
AllCCS	[M+HCOO]-	167.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.09 minutes	32390414
Predicted by Siyang on May 30, 2022	15.1315 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.81 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2264.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	364.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	178.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	192.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	132.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	630.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	649.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	67.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1237.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	482.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1411.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	362.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	403.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	246.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	250.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	7.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(??)-Conen	CCCCOP(=O)(SCC)SCC1=CC=CC=C1	2968.7	Standard polar	33892256
(??)-Conen	CCCCOP(=O)(SCC)SCC1=CC=CC=C1	2106.5	Standard non polar	33892256
(??)-Conen	CCCCOP(=O)(SCC)SCC1=CC=CC=C1	2187.0	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 - (±)-Conen GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9130000000-aa027b0496b4497d5559	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-Conen 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 - (±)-Conen 10V, Positive-QTOF	splash10-002f-9551000000-e183ac9f79f7fc223db8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Conen 20V, Positive-QTOF	splash10-0a4i-9000000000-a78b6995a515362f6b0a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Conen 40V, Positive-QTOF	splash10-0006-9000000000-813530cc16afa6f91d5d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Conen 10V, Negative-QTOF	splash10-0kka-0971000000-0b585eb6aaa7e83b375b	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Conen 20V, Negative-QTOF	splash10-0229-5920000000-69668c0674576571cfc2	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Conen 40V, Negative-QTOF	splash10-0ug0-3890000000-a4ac72e8872772b8c476	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Conen 10V, Negative-QTOF	splash10-0udi-0319000000-ab8a4228af02adbcd949	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Conen 20V, Negative-QTOF	splash10-0fk9-0901000000-31516970ddd9b76ebbdc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Conen 40V, Negative-QTOF	splash10-00di-1900000000-242acd225f7d5a18198e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Conen 10V, Positive-QTOF	splash10-056r-1194000000-59aa7c0736d5c3a0379b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Conen 20V, Positive-QTOF	splash10-0006-9730000000-2f1a574c252ef00aa8c3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Conen 40V, Positive-QTOF	splash10-0006-9100000000-6ee9f8e3cff7742c3dd8	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB000782

KNApSAcK ID

Not Available

Chemspider ID

84063

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

93117

PDB ID

Not Available

ChEBI ID

169170

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (±)-Conen (HMDB0029614)

MOL for HMDB0029614 ((±)-Conen)

3D MOL for HMDB0029614 ((±)-Conen)

3D SDF for HMDB0029614 ((±)-Conen)

3D-SDF for HMDB0029614 ((±)-Conen)

PDB for HMDB0029614 ((±)-Conen)

3D PDB for HMDB0029614 ((±)-Conen)

SMILES for HMDB0029614 ((±)-Conen)

INCHI for HMDB0029614 ((±)-Conen)

Structure for HMDB0029614 ((±)-Conen)

3D Structure for HMDB0029614 ((±)-Conen)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra