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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-08-01 02:14:58 UTC

Update Date

2022-03-07 03:18:00 UTC

HMDB ID

HMDB0094666

Secondary Accession Numbers

HMDB94666

Metabolite Identification

Common Name

Nonyl cyclopropane

Description

nonylcyclopropane belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains). nonylcyclopropane is possibly neutral.

Structure

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

HMDB0094666
     RDKit          3D
Nonyl cyclopropane
 36 36  0  0  0  0  0  0  0  0999 V2000
    4.4033    0.9929    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3589    1.0315   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903   -0.0121   -1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0428   -0.0074   -0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953   -0.1130    0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603   -0.1115    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283   -1.2452   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197   -1.2378   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287    0.0216   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1396   -0.1413   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5473   -0.3139    1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9281    0.9187    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680    0.0207    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830    1.0905    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9140    1.8640    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4251    0.8638   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370    2.0596   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752    0.0337   -2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982   -1.0498   -0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    0.8714   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6206   -0.9138   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851    0.7793    1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119   -1.0677    1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939   -0.0975    1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920    0.8441    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502   -2.2384    0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129   -1.1169   -1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859   -1.4673    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -2.0976   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489    0.0979   -1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713    0.8958    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6026   -0.7490   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2928   -1.1255    1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8062   -0.1481    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9980    0.9840   -0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859    1.8844    0.5277 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 10  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
M  END

HMDB0094666
     RDKit          3D
Nonyl cyclopropane
 36 36  0  0  0  0  0  0  0  0999 V2000
    4.4033    0.9929    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3589    1.0315   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903   -0.0121   -1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0428   -0.0074   -0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953   -0.1130    0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603   -0.1115    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283   -1.2452   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197   -1.2378   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287    0.0216   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1396   -0.1413   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5473   -0.3139    1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9281    0.9187    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680    0.0207    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830    1.0905    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9140    1.8640    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4251    0.8638   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370    2.0596   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752    0.0337   -2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982   -1.0498   -0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    0.8714   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6206   -0.9138   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851    0.7793    1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119   -1.0677    1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939   -0.0975    1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920    0.8441    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502   -2.2384    0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129   -1.1169   -1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859   -1.4673    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -2.0976   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489    0.0979   -1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713    0.8958    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6026   -0.7490   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2928   -1.1255    1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8062   -0.1481    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9980    0.9840   -0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859    1.8844    0.5277 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 10  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
M  END

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       7.136   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.804   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.137   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.471   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.805   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.138   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.472   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.806   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.139   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.679   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.909   2.667   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10   12                                                       
CONECT   12   11   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

COMPND    HMDB0094666
HETATM    1  C1  UNL     1       4.403   0.993   0.946  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.359   1.031  -0.554  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.490  -0.012  -1.125  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.043  -0.007  -0.835  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.595  -0.113   0.568  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.060  -0.111   0.612  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.528  -1.245  -0.136  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.020  -1.238  -0.034  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.629   0.022  -0.594  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.140  -0.141  -0.428  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.547  -0.314   1.028  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.928   0.919   0.239  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.068   0.021   1.360  1.00  0.00           H  
HETATM   14  H2  UNL     1       5.483   1.090   1.312  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.914   1.864   1.426  1.00  0.00           H  
HETATM   16  H4  UNL     1       5.425   0.864  -0.904  1.00  0.00           H  
HETATM   17  H5  UNL     1       4.137   2.060  -0.932  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.575   0.034  -2.263  1.00  0.00           H  
HETATM   19  H7  UNL     1       3.898  -1.050  -0.875  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.552   0.871  -1.325  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.621  -0.914  -1.385  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.885   0.779   1.186  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.912  -1.068   1.020  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.294  -0.098   1.662  1.00  0.00           H  
HETATM   25  H13 UNL     1      -0.292   0.844   0.159  1.00  0.00           H  
HETATM   26  H14 UNL     1      -0.150  -2.238   0.177  1.00  0.00           H  
HETATM   27  H15 UNL     1      -0.313  -1.117  -1.239  1.00  0.00           H  
HETATM   28  H16 UNL     1      -2.386  -1.467   0.988  1.00  0.00           H  
HETATM   29  H17 UNL     1      -2.389  -2.098  -0.667  1.00  0.00           H  
HETATM   30  H18 UNL     1      -2.349   0.098  -1.663  1.00  0.00           H  
HETATM   31  H19 UNL     1      -2.271   0.896   0.002  1.00  0.00           H  
HETATM   32  H20 UNL     1      -4.603  -0.749  -1.204  1.00  0.00           H  
HETATM   33  H21 UNL     1      -5.293  -1.125   1.168  1.00  0.00           H  
HETATM   34  H22 UNL     1      -3.806  -0.148   1.819  1.00  0.00           H  
HETATM   35  H23 UNL     1      -5.998   0.984  -0.037  1.00  0.00           H  
HETATM   36  H24 UNL     1      -4.486   1.884   0.528  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8   26   27
CONECT    8    9   28   29
CONECT    9   10   30   31
CONECT   10   11   12   32
CONECT   11   12   33   34
CONECT   12   35   36
END

HMDB0094666
     RDKit          3D
Nonyl cyclopropane
 36 36  0  0  0  0  0  0  0  0999 V2000
    4.4033    0.9929    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3589    1.0315   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903   -0.0121   -1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0428   -0.0074   -0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953   -0.1130    0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603   -0.1115    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283   -1.2452   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197   -1.2378   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287    0.0216   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1396   -0.1413   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5473   -0.3139    1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9281    0.9187    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680    0.0207    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830    1.0905    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9140    1.8640    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4251    0.8638   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370    2.0596   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752    0.0337   -2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982   -1.0498   -0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    0.8714   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6206   -0.9138   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851    0.7793    1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119   -1.0677    1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939   -0.0975    1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920    0.8441    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502   -2.2384    0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129   -1.1169   -1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859   -1.4673    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -2.0976   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489    0.0979   -1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713    0.8958    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6026   -0.7490   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2928   -1.1255    1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8062   -0.1481    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9980    0.9840   -0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859    1.8844    0.5277 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 10  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₂₄

Average Molecular Weight

168.324

Monoisotopic Molecular Weight

168.187800773

IUPAC Name

nonylcyclopropane

Traditional Name

nonylcyclopropane

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC1CC1

InChI Identifier

InChI=1S/C12H24/c1-2-3-4-5-6-7-8-9-12-10-11-12/h12H,2-11H2,1H3

InChI Key

DTLFSMAJSOYMCO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains).

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Cycloalkanes

Direct Parent

Cycloalkanes

Alternative Parents

Not Available

Substituents

Cycloalkane
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

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
logP	6.51	ALOGPS
logP	5.18	ChemAxon
logS	-6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	55.16 m³·mol⁻¹	ChemAxon
Polarizability	23.79 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	141.948	31661259
DarkChem	[M-H]-	139.35	31661259
DeepCCS	[M+H]+	149.223	30932474
DeepCCS	[M-H]-	145.865	30932474
DeepCCS	[M-2H]-	183.176	30932474
DeepCCS	[M+Na]+	158.541	30932474
AllCCS	[M+H]+	145.1	32859911
AllCCS	[M+H-H2O]+	141.1	32859911
AllCCS	[M+NH4]+	148.7	32859911
AllCCS	[M+Na]+	149.8	32859911
AllCCS	[M-H]-	151.3	32859911
AllCCS	[M+Na-2H]-	152.7	32859911
AllCCS	[M+HCOO]-	154.4	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.	8.51 minutes	32390414
Predicted by Siyang on May 30, 2022	23.0676 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.71 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2633.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	838.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	310.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	554.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	514.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	967.9 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	1027.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	281.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2029.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	635.5 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	1867.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	765.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	589.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	939.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	664.5 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	11.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nonyl cyclopropane	CCCCCCCCCC1CC1	1280.0	Standard polar	33892256
Nonyl cyclopropane	CCCCCCCCCC1CC1	1238.4	Standard non polar	33892256
Nonyl cyclopropane	CCCCCCCCCC1CC1	1240.2	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 - Nonyl cyclopropane GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9200000000-fc40d34b8b236fcdaf70	2017-09-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonyl cyclopropane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonyl cyclopropane 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 - Nonyl cyclopropane 10V, Negative-QTOF	splash10-014i-0900000000-92beb89553297a735982	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl cyclopropane 20V, Negative-QTOF	splash10-014i-0900000000-7ee7671019006f75d60a	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl cyclopropane 40V, Negative-QTOF	splash10-0i09-9800000000-2528c897a086799b607c	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl cyclopropane 10V, Positive-QTOF	splash10-014i-0900000000-ae74e3e995a910c0afee	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl cyclopropane 20V, Positive-QTOF	splash10-014i-7900000000-639dfdfe9a8930892c6c	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl cyclopropane 40V, Positive-QTOF	splash10-0a4l-9000000000-538e28333fde6ae90796	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl cyclopropane 10V, Positive-QTOF	splash10-0673-9200000000-7397185a18d40354f81e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl cyclopropane 20V, Positive-QTOF	splash10-052f-9000000000-cdde998577c56995bc10	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl cyclopropane 40V, Positive-QTOF	splash10-0006-9000000000-cd079b8b6f46009a9915	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl cyclopropane 10V, Negative-QTOF	splash10-014i-0900000000-63916477fa16a995df3c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl cyclopropane 20V, Negative-QTOF	splash10-014i-0900000000-63916477fa16a995df3c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl cyclopropane 40V, Negative-QTOF	splash10-1000-9200000000-00721f6c34b4c195a859	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24811995	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Crohn's disease	24811995	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Ulcerative colitis	24811995	details

Associated Disorders and Diseases

Disease References

Crohn's disease
De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Ulcerative colitis
De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]

Associated OMIM IDs

266600 (Crohn's disease)

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

522556

PDB ID

Not Available

ChEBI ID

Not Available

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 Nonyl cyclopropane (HMDB0094666)

MOL for HMDB0094666 (Nonyl cyclopropane)

3D MOL for HMDB0094666 (Nonyl cyclopropane)

3D SDF for HMDB0094666 (Nonyl cyclopropane)

3D-SDF for HMDB0094666 (Nonyl cyclopropane)

PDB for HMDB0094666 (Nonyl cyclopropane)

3D PDB for HMDB0094666 (Nonyl cyclopropane)

SMILES for HMDB0094666 (Nonyl cyclopropane)

INCHI for HMDB0094666 (Nonyl cyclopropane)

Structure for HMDB0094666 (Nonyl cyclopropane)

3D Structure for HMDB0094666 (Nonyl cyclopropane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra