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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:08:30 UTC

Update Date

2021-09-26 23:04:46 UTC

HMDB ID

HMDB0252283

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hydroxypropylcellulose

Description

Hydroxypropylcellulose, also known as amiflamin or FLA 336, belongs to the class of organic compounds known as phenylpropylamines. Phenylpropylamines are compounds containing a phenylpropylamine moiety, which consists of a phenyl group substituted at the third carbon by an propan-1-amine. Based on a literature review a significant number of articles have been published on Hydroxypropylcellulose. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hydroxypropylcellulose is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hydroxypropylcellulose 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

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

HMDB0252283
     RDKit          3D
Hydroxypropylcellulose
 34 34  0  0  0  0  0  0  0  0999 V2000
   -3.1306    1.5905    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164    0.1395    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3167   -0.6420   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6133   -0.1054   -1.7090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707   -0.3235   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184    0.9728   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688    1.1729   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919    0.1528    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698    0.4346    0.2659 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    1.7735    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807   -0.6768    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047   -1.1532    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -1.3616    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713   -2.7067    0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0585    1.8864    1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3063    1.9139    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1909    2.2453   -0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730   -0.3160    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2876   -0.0963    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989   -1.6719   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204   -0.4390   -1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156    0.9405   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079    1.7847   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    2.1827   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852    2.2388    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4089    2.4010   -0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7655    1.7497    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1434   -0.4027    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901   -1.4151   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8820   -1.2300    1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609   -1.9439    0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521   -3.2994   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409   -3.2511    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767   -2.5450    1.3927 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 13  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
M  END

HMDB0252283
     RDKit          3D
Hydroxypropylcellulose
 34 34  0  0  0  0  0  0  0  0999 V2000
   -3.1306    1.5905    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164    0.1395    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3167   -0.6420   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6133   -0.1054   -1.7090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707   -0.3235   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184    0.9728   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688    1.1729   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919    0.1528    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698    0.4346    0.2659 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    1.7735    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807   -0.6768    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047   -1.1532    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -1.3616    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713   -2.7067    0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0585    1.8864    1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3063    1.9139    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1909    2.2453   -0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730   -0.3160    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2876   -0.0963    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989   -1.6719   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204   -0.4390   -1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156    0.9405   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079    1.7847   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    2.1827   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852    2.2388    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4089    2.4010   -0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7655    1.7497    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1434   -0.4027    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901   -1.4151   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8820   -1.2300    1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609   -1.9439    0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521   -3.2994   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409   -3.2511    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767   -2.5450    1.3927 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 13  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    5                                                            
CONECT   14    3                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0252283
HETATM    1  C1  UNL     1      -3.131   1.590   0.716  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.216   0.140   0.553  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.317  -0.642  -0.321  1.00  0.00           C  
HETATM    4  N1  UNL     1      -2.613  -0.105  -1.709  1.00  0.00           N  
HETATM    5  C4  UNL     1      -0.871  -0.323  -0.088  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.418   0.973  -0.371  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.969   1.173  -0.270  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.792   0.153   0.089  1.00  0.00           C  
HETATM    9  N2  UNL     1       3.170   0.435   0.266  1.00  0.00           N  
HETATM   10  C8  UNL     1       3.648   1.773   0.359  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.081  -0.677   0.339  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.305  -1.153   0.361  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.065  -1.362   0.265  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.671  -2.707   0.663  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.058   1.886   1.352  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.306   1.914   1.424  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.191   2.245  -0.130  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.273  -0.316   1.590  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.288  -0.096   0.160  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.499  -1.672  -0.355  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.620  -0.439  -1.847  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.716   0.941  -1.587  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.008   1.785  -0.680  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.349   2.183  -0.519  1.00  0.00           H  
HETATM   25  H11 UNL     1       3.285   2.239   1.322  1.00  0.00           H  
HETATM   26  H12 UNL     1       3.409   2.401  -0.499  1.00  0.00           H  
HETATM   27  H13 UNL     1       4.765   1.750   0.486  1.00  0.00           H  
HETATM   28  H14 UNL     1       5.143  -0.403   0.191  1.00  0.00           H  
HETATM   29  H15 UNL     1       3.790  -1.415  -0.478  1.00  0.00           H  
HETATM   30  H16 UNL     1       3.882  -1.230   1.271  1.00  0.00           H  
HETATM   31  H17 UNL     1       1.961  -1.944   0.627  1.00  0.00           H  
HETATM   32  H18 UNL     1      -0.952  -3.299  -0.204  1.00  0.00           H  
HETATM   33  H19 UNL     1       0.141  -3.251   1.218  1.00  0.00           H  
HETATM   34  H20 UNL     1      -1.477  -2.545   1.393  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4    5   20
CONECT    4   21   22
CONECT    5    6    6   13
CONECT    6    7   23
CONECT    7    8    8   24
CONECT    8    9   12
CONECT    9   10   11
CONECT   10   25   26   27
CONECT   11   28   29   30
CONECT   12   13   13   31
CONECT   13   14
CONECT   14   32   33   34
END

HMDB0252283
     RDKit          3D
Hydroxypropylcellulose
 34 34  0  0  0  0  0  0  0  0999 V2000
   -3.1306    1.5905    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164    0.1395    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3167   -0.6420   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6133   -0.1054   -1.7090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707   -0.3235   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184    0.9728   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688    1.1729   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919    0.1528    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698    0.4346    0.2659 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    1.7735    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807   -0.6768    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047   -1.1532    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -1.3616    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713   -2.7067    0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0585    1.8864    1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3063    1.9139    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1909    2.2453   -0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730   -0.3160    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2876   -0.0963    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989   -1.6719   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204   -0.4390   -1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156    0.9405   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079    1.7847   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    2.1827   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852    2.2388    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4089    2.4010   -0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7655    1.7497    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1434   -0.4027    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901   -1.4151   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8820   -1.2300    1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609   -1.9439    0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521   -3.2994   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409   -3.2511    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767   -2.5450    1.3927 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 13  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Dimethylamino-alpha,2-dimethylphenethylamine	HMDB
FLA 336	HMDB
FLA 336(+)	HMDB
FLA-336	HMDB
Amiflamin	HMDB
Amiflamin dihydrochloride	HMDB
Amiflamin, (+)-isomer	HMDB
Amiflamin, (-)-isomer	HMDB
Amiflamine	HMDB

Chemical Formula

C₁₂H₂₀N₂

Average Molecular Weight

192.306

Monoisotopic Molecular Weight

192.162648652

IUPAC Name

4-(1-aminopropyl)-N,N,3-trimethylaniline

Traditional Name

hydroxypropyl cellulose

CAS Registry Number

Not Available

SMILES

CCC(N)C1=C(C)C=C(C=C1)N(C)C

InChI Identifier

InChI=1S/C12H20N2/c1-5-12(13)11-7-6-10(14(3)4)8-9(11)2/h6-8,12H,5,13H2,1-4H3

InChI Key

RRHXDYJWVYFMKV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropylamines. Phenylpropylamines are compounds containing a phenylpropylamine moiety, which consists of a phenyl group substituted at the third carbon by an propan-1-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropylamines

Direct Parent

Phenylpropylamines

Alternative Parents

Substituents

Phenylpropylamine
Phenylpropane
Aminotoluene
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Aralkylamine
Toluene
Tertiary amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Primary aliphatic amine
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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
logP	3.15	ALOGPS
logP	2.66	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Basic)	9.68	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.26 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	62.94 m³·mol⁻¹	ChemAxon
Polarizability	23.9 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
DeepCCS	[M+H]+	153.465	30932474
DeepCCS	[M-H]-	151.107	30932474
DeepCCS	[M-2H]-	184.859	30932474
DeepCCS	[M+Na]+	159.818	30932474
AllCCS	[M+H]+	145.6	32859911
AllCCS	[M+H-H2O]+	141.6	32859911
AllCCS	[M+NH4]+	149.4	32859911
AllCCS	[M+Na]+	150.5	32859911
AllCCS	[M-H]-	150.1	32859911
AllCCS	[M+Na-2H]-	151.2	32859911
AllCCS	[M+HCOO]-	152.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydroxypropylcellulose	CCC(N)C1=C(C)C=C(C=C1)N(C)C	2221.4	Standard polar	33892256
Hydroxypropylcellulose	CCC(N)C1=C(C)C=C(C=C1)N(C)C	1549.8	Standard non polar	33892256
Hydroxypropylcellulose	CCC(N)C1=C(C)C=C(C=C1)N(C)C	1602.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydroxypropylcellulose,1TMS,isomer #1	CCC(N[Si](C)(C)C)C1=CC=C(N(C)C)C=C1C	1696.4	Semi standard non polar	33892256
Hydroxypropylcellulose,1TMS,isomer #1	CCC(N[Si](C)(C)C)C1=CC=C(N(C)C)C=C1C	1735.1	Standard non polar	33892256
Hydroxypropylcellulose,1TMS,isomer #1	CCC(N[Si](C)(C)C)C1=CC=C(N(C)C)C=C1C	1971.4	Standard polar	33892256
Hydroxypropylcellulose,2TMS,isomer #1	CCC(C1=CC=C(N(C)C)C=C1C)N([Si](C)(C)C)[Si](C)(C)C	1848.6	Semi standard non polar	33892256
Hydroxypropylcellulose,2TMS,isomer #1	CCC(C1=CC=C(N(C)C)C=C1C)N([Si](C)(C)C)[Si](C)(C)C	1876.9	Standard non polar	33892256
Hydroxypropylcellulose,2TMS,isomer #1	CCC(C1=CC=C(N(C)C)C=C1C)N([Si](C)(C)C)[Si](C)(C)C	2010.1	Standard polar	33892256
Hydroxypropylcellulose,1TBDMS,isomer #1	CCC(N[Si](C)(C)C(C)(C)C)C1=CC=C(N(C)C)C=C1C	1907.1	Semi standard non polar	33892256
Hydroxypropylcellulose,1TBDMS,isomer #1	CCC(N[Si](C)(C)C(C)(C)C)C1=CC=C(N(C)C)C=C1C	1969.0	Standard non polar	33892256
Hydroxypropylcellulose,1TBDMS,isomer #1	CCC(N[Si](C)(C)C(C)(C)C)C1=CC=C(N(C)C)C=C1C	2121.5	Standard polar	33892256
Hydroxypropylcellulose,2TBDMS,isomer #1	CCC(C1=CC=C(N(C)C)C=C1C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2266.2	Semi standard non polar	33892256
Hydroxypropylcellulose,2TBDMS,isomer #1	CCC(C1=CC=C(N(C)C)C=C1C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2305.6	Standard non polar	33892256
Hydroxypropylcellulose,2TBDMS,isomer #1	CCC(C1=CC=C(N(C)C)C=C1C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2238.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxypropylcellulose GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-0900000000-c2b68ce7801b69b7ebf8	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxypropylcellulose 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 - Hydroxypropylcellulose 10V, Positive-QTOF	splash10-004m-0900000000-ee8767e18f50aaac141f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxypropylcellulose 20V, Positive-QTOF	splash10-004m-1900000000-5a58088989d036ad973e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxypropylcellulose 40V, Positive-QTOF	splash10-0006-9600000000-ed67c025a8a62197b02c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxypropylcellulose 10V, Negative-QTOF	splash10-0006-0900000000-cc090db23b86da3dc3c3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxypropylcellulose 20V, Negative-QTOF	splash10-0006-0900000000-5b0541091f22a346a420	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxypropylcellulose 40V, Negative-QTOF	splash10-014i-1900000000-f544e5a1a2fb2e058f62	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

110279

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Hydroxypropyl cellulose

METLIN ID

Not Available

PubChem Compound

123706

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

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 ]

Showing metabocard for Hydroxypropylcellulose (HMDB0252283)

MOL for HMDB0252283 (Hydroxypropylcellulose)

3D MOL for HMDB0252283 (Hydroxypropylcellulose)

3D SDF for HMDB0252283 (Hydroxypropylcellulose)

3D-SDF for HMDB0252283 (Hydroxypropylcellulose)

PDB for HMDB0252283 (Hydroxypropylcellulose)

3D PDB for HMDB0252283 (Hydroxypropylcellulose)

SMILES for HMDB0252283 (Hydroxypropylcellulose)

INCHI for HMDB0252283 (Hydroxypropylcellulose)

Structure for HMDB0252283 (Hydroxypropylcellulose)

3D Structure for HMDB0252283 (Hydroxypropylcellulose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra