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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:50:15 UTC

Update Date

2021-09-14 15:47:06 UTC

HMDB ID

HMDB0041962

Secondary Accession Numbers

HMDB41962

Metabolite Identification

Common Name

Norpropoxyphene

Description

Norpropoxyphene is a major metabolite of the opioid analgesic drug dextropropoxyphene, and is responsible for many of the side effects associated with use of this drug, especially the unusual toxicity seen during dextropropoxyphene overdose. It has weaker analgesic effects than dextropropoxyphene itself, but is a relatively potent pro-convulsant and blocker of sodium and potassium channels, particularly in heart tissue, which produces prolonged intracardiac conduction time and can lead to heart failure following even relatively minor overdoses. The toxicity of this metabolite makes dextropropoxyphene up to 10 times more likely to cause death following overdose compared to other similar mild opioid analgesics, and has led to dextropropoxyphene being withdrawn from the market in some countries.

Structure

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

HMDB0041962
     RDKit          3D
Norpropoxyphene
 51 52  0  0  0  0  0  0  0  0999 V2000
   -3.2425   -4.0547   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687   -3.0886    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901   -2.2730   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344   -2.5265   -1.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157   -1.2952    0.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549   -0.4422    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154   -1.1628   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484   -0.4345   -0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181   -0.6448   -1.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089   -0.0214   -2.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    0.8707   -2.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2194    1.1199   -0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921    0.4647   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1541    0.0411    1.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394    0.7920    2.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859    1.2011    3.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272    0.8687    4.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235    0.1174    3.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2387   -0.2753    2.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    0.5762   -0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606    0.0922   -2.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3394    2.5702   -1.5997 N   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  2  0
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 13  8  1  0
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 24 50  1  0
 24 51  1  0
M  END


  Mrv1652304062013082D          

 24 25  0  0  0  0            999 V2000
    4.8099    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0736    1.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8099    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224    1.4586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 17  2  1  0  0  0  0
 17 16  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20  4  1  0  0  0  0
 21 15  1  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22  3  1  0  0  0  0
 22 16  1  0  0  0  0
 23 20  2  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041962

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)OC(CC1=CC=CC=C1)(C(C)CNC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO2/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5-14,17,22H,4,15-16H2,1-3H3

> <INCHI_KEY>
IKACRWYHQXOSGM-UHFFFAOYSA-N

> <FORMULA>
C21H27NO2

> <MOLECULAR_WEIGHT>
325.4446

> <EXACT_MASS>
325.204179113

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.16977348547482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-4-(methylamino)-1,2-diphenylbutan-2-yl propanoate

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.519107295333333

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.170214730959373

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
97.5859

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
norpropoxyphene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0041962
     RDKit          3D
Norpropoxyphene
 51 52  0  0  0  0  0  0  0  0999 V2000
   -3.2425   -4.0547   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687   -3.0886    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901   -2.2730   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344   -2.5265   -1.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157   -1.2952    0.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549   -0.4422    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154   -1.1628   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484   -0.4345   -0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181   -0.6448   -1.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089   -0.0214   -2.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    0.8707   -2.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2194    1.1199   -0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921    0.4647   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1541    0.0411    1.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394    0.7920    2.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859    1.2011    3.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272    0.8687    4.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235    0.1174    3.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2387   -0.2753    2.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    0.5762   -0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606    0.0922   -2.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639    1.7194   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394    2.5702   -1.5997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    3.7504   -1.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8534   -0.0374   -2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868    2.4415    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263    1.4175   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385    2.1143   -2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    3.4552   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265    4.1520   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081    4.5048   -2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
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 12 13  2  0
  6 14  1  0
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 17 18  1  0
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  6 20  1  0
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 22 23  1  0
 23 24  1  0
 13  8  1  0
 19 14  1  0
  1 25  1  0
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  2 28  1  0
  2 29  1  0
  7 30  1  0
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  9 32  1  0
 10 33  1  0
 11 34  1  0
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 13 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
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 21 43  1  0
 21 44  1  0
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 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 24 51  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0       8.978   4.056   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.737   2.525   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.048   2.723   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.748   5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.358   4.056   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.898   4.056   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.978   6.724   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       3.588   2.723   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0       9.748   8.057   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.438   6.724   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   17                                                            
CONECT    3   22                                                            
CONECT    4    1   20                                                       
CONECT    5    7    8                                                       
CONECT    6    9   10                                                       
CONECT    7    5   11                                                       
CONECT    8    5   12                                                       
CONECT    9    6   13                                                       
CONECT   10    6   14                                                       
CONECT   11    7   18                                                       
CONECT   12    8   18                                                       
CONECT   13    9   19                                                       
CONECT   14   10   19                                                       
CONECT   15   18   21                                                       
CONECT   16   17   22                                                       
CONECT   17    2   16   21                                                  
CONECT   18   11   12   15                                                  
CONECT   19   13   14   21                                                  
CONECT   20    4   23   24                                                  
CONECT   21   15   17   19   24                                             
CONECT   22    3   16                                                       
CONECT   23   20                                                            
CONECT   24   20   21                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0041962
HETATM    1  C1  UNL     1      -3.242  -4.055  -0.621  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.869  -3.089   0.457  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.690  -2.273  -0.065  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.234  -2.526  -1.207  1.00  0.00           O  
HETATM    5  O2  UNL     1      -1.116  -1.295   0.637  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.055  -0.442   0.322  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.215  -1.163  -0.041  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.348  -0.434  -0.562  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.618  -0.645  -1.939  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.609  -0.021  -2.640  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.425   0.871  -2.028  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.219   1.120  -0.695  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.192   0.465  -0.002  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.154   0.041   1.761  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.839   0.792   2.344  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.686   1.201   3.676  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.427   0.869   4.407  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.423   0.117   3.838  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.239  -0.275   2.501  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.330   0.576  -0.664  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.761   0.092  -2.022  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.264   1.719  -0.369  1.00  0.00           C  
HETATM   23  N1  UNL     1      -1.339   2.570  -1.600  1.00  0.00           N  
HETATM   24  C21 UNL     1      -2.147   3.750  -1.191  1.00  0.00           C  
HETATM   25  H1  UNL     1      -4.286  -4.374  -0.452  1.00  0.00           H  
HETATM   26  H2  UNL     1      -3.118  -3.600  -1.646  1.00  0.00           H  
HETATM   27  H3  UNL     1      -2.606  -4.963  -0.625  1.00  0.00           H  
HETATM   28  H4  UNL     1      -2.418  -3.676   1.292  1.00  0.00           H  
HETATM   29  H5  UNL     1      -3.677  -2.457   0.819  1.00  0.00           H  
HETATM   30  H6  UNL     1       1.525  -1.746   0.837  1.00  0.00           H  
HETATM   31  H7  UNL     1       0.974  -1.996  -0.781  1.00  0.00           H  
HETATM   32  H8  UNL     1       2.024  -1.352  -2.484  1.00  0.00           H  
HETATM   33  H9  UNL     1       3.722  -0.250  -3.706  1.00  0.00           H  
HETATM   34  H10 UNL     1       5.206   1.356  -2.583  1.00  0.00           H  
HETATM   35  H11 UNL     1       4.863   1.831  -0.188  1.00  0.00           H  
HETATM   36  H12 UNL     1       3.110   0.742   1.004  1.00  0.00           H  
HETATM   37  H13 UNL     1      -1.787   1.069   1.878  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.468   1.804   4.159  1.00  0.00           H  
HETATM   39  H15 UNL     1       0.564   1.179   5.442  1.00  0.00           H  
HETATM   40  H16 UNL     1       2.312  -0.166   4.365  1.00  0.00           H  
HETATM   41  H17 UNL     1       2.096  -0.891   2.177  1.00  0.00           H  
HETATM   42  H18 UNL     1       0.649   1.148  -0.941  1.00  0.00           H  
HETATM   43  H19 UNL     1      -0.575   0.993  -2.726  1.00  0.00           H  
HETATM   44  H20 UNL     1      -0.162  -0.662  -2.505  1.00  0.00           H  
HETATM   45  H21 UNL     1      -1.853  -0.037  -2.107  1.00  0.00           H  
HETATM   46  H22 UNL     1      -0.887   2.442   0.364  1.00  0.00           H  
HETATM   47  H23 UNL     1      -2.326   1.418  -0.267  1.00  0.00           H  
HETATM   48  H24 UNL     1      -2.039   2.114  -2.287  1.00  0.00           H  
HETATM   49  H25 UNL     1      -3.210   3.455  -1.099  1.00  0.00           H  
HETATM   50  H26 UNL     1      -1.826   4.152  -0.228  1.00  0.00           H  
HETATM   51  H27 UNL     1      -2.108   4.505  -2.012  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   14   20
CONECT    7    8   30   31
CONECT    8    9    9   13
CONECT    9   10   32
CONECT   10   11   11   33
CONECT   11   12   34
CONECT   12   13   13   35
CONECT   13   36
CONECT   14   15   15   19
CONECT   15   16   37
CONECT   16   17   17   38
CONECT   17   18   39
CONECT   18   19   19   40
CONECT   19   41
CONECT   20   21   22   42
CONECT   21   43   44   45
CONECT   22   23   46   47
CONECT   23   24   48
CONECT   24   49   50   51
END

HMDB0041962
     RDKit          3D
Norpropoxyphene
 51 52  0  0  0  0  0  0  0  0999 V2000
   -3.2425   -4.0547   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687   -3.0886    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901   -2.2730   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344   -2.5265   -1.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157   -1.2952    0.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549   -0.4422    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154   -1.1628   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484   -0.4345   -0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181   -0.6448   -1.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089   -0.0214   -2.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    0.8707   -2.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2194    1.1199   -0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921    0.4647   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1541    0.0411    1.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394    0.7920    2.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859    1.2011    3.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272    0.8687    4.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235    0.1174    3.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2387   -0.2753    2.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    0.5762   -0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606    0.0922   -2.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639    1.7194   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394    2.5702   -1.5997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    3.7504   -1.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2859   -4.3735   -0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178   -3.6002   -1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6057   -4.9633   -0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4175   -3.6758    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765   -2.4574    0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251   -1.7464    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9745   -1.9964   -0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241   -1.3521   -2.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7223   -0.2498   -3.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2055    1.3558   -2.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629    1.8311   -0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104    0.7415    1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870    1.0692    1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675    1.8040    4.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5639    1.1794    5.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118   -0.1663    4.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963   -0.8915    2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488    1.1477   -0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746    0.9930   -2.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621   -0.6618   -2.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534   -0.0374   -2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868    2.4415    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263    1.4175   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385    2.1143   -2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    3.4552   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265    4.1520   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081    4.5048   -2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  6 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 13  8  1  0
 19 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  7 30  1  0
  7 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 24 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2-Diphenyl-4-(methylamino)-3-methyl-2-butanol propionate	HMDB
Norpropoxyphene #1	HMDB
Norpropoxyphene #2	HMDB
Norpropoxyphene maleate, (S-(r,s))-isomer	HMDB
Norpropoxyphene citrate, (S-(r,s))-isomer	HMDB
Norpropoxyphene maleate (1:1)	HMDB
Norpropoxyphene, (S-(r,s))-isomer	HMDB
Nordextropropoxyphene	HMDB
3-Methyl-4-(methylamino)-1,2-diphenylbutan-2-yl propanoic acid	HMDB
Norpropoxyphene	MeSH

Chemical Formula

C₂₁H₂₇NO₂

Average Molecular Weight

325.4446

Monoisotopic Molecular Weight

325.204179113

IUPAC Name

3-methyl-4-(methylamino)-1,2-diphenylbutan-2-yl propanoate

Traditional Name

norpropoxyphene

CAS Registry Number

66796-40-5

SMILES

CCC(=O)OC(CC1=CC=CC=C1)(C(C)CNC)C1=CC=CC=C1

InChI Identifier

InChI=1S/C21H27NO2/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5-14,17,22H,4,15-16H2,1-3H3

InChI Key

IKACRWYHQXOSGM-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
Phenylbutylamine
Benzyloxycarbonyl
Phenylpropane
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Secondary amine
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Amine
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen 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: HMDB0041962)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

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	0.0018 g/L	ALOGPS
logP	4.45	ALOGPS
logP	4.52	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	10.17	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.33 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	97.59 m³·mol⁻¹	ChemAxon
Polarizability	37.17 Å³	ChemAxon
Number of Rings	2	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]+	176.808	31661259
DarkChem	[M-H]-	178.057	31661259
DeepCCS	[M+H]+	175.947	30932474
DeepCCS	[M-H]-	173.589	30932474
DeepCCS	[M-2H]-	207.198	30932474
DeepCCS	[M+Na]+	182.425	30932474
AllCCS	[M+H]+	178.9	32859911
AllCCS	[M+H-H2O]+	175.6	32859911
AllCCS	[M+NH4]+	182.0	32859911
AllCCS	[M+Na]+	182.9	32859911
AllCCS	[M-H]-	186.8	32859911
AllCCS	[M+Na-2H]-	187.0	32859911
AllCCS	[M+HCOO]-	187.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Norpropoxyphene	CCC(=O)OC(CC1=CC=CC=C1)(C(C)CNC)C1=CC=CC=C1	2785.4	Standard polar	33892256
Norpropoxyphene	CCC(=O)OC(CC1=CC=CC=C1)(C(C)CNC)C1=CC=CC=C1	2279.4	Standard non polar	33892256
Norpropoxyphene	CCC(=O)OC(CC1=CC=CC=C1)(C(C)CNC)C1=CC=CC=C1	2218.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Norpropoxyphene,1TMS,isomer #1	CCC(=O)OC(CC1=CC=CC=C1)(C1=CC=CC=C1)C(C)CN(C)[Si](C)(C)C	2439.8	Semi standard non polar	33892256
Norpropoxyphene,1TMS,isomer #1	CCC(=O)OC(CC1=CC=CC=C1)(C1=CC=CC=C1)C(C)CN(C)[Si](C)(C)C	2490.8	Standard non polar	33892256
Norpropoxyphene,1TBDMS,isomer #1	CCC(=O)OC(CC1=CC=CC=C1)(C1=CC=CC=C1)C(C)CN(C)[Si](C)(C)C(C)(C)C	2698.5	Semi standard non polar	33892256
Norpropoxyphene,1TBDMS,isomer #1	CCC(=O)OC(CC1=CC=CC=C1)(C1=CC=CC=C1)C(C)CN(C)[Si](C)(C)C(C)(C)C	2664.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Norpropoxyphene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9310000000-62d5d36afe4c973d789d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norpropoxyphene 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Norpropoxyphene LC-ESI-QTOF , positive-QTOF	splash10-0udi-0090000000-349bf6573a4d05d10995	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Norpropoxyphene LC-ESI-QTOF , positive-QTOF	splash10-0006-2910000000-61788a728cf288702a89	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Norpropoxyphene LC-ESI-QTOF , positive-QTOF	splash10-0006-2900000000-d250737e34671858b8c6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Norpropoxyphene LC-ESI-QTOF , positive-QTOF	splash10-002f-7900000000-7f212fc0b0aa0453e3a7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Norpropoxyphene LC-ESI-QTOF , positive-QTOF	splash10-002f-7900000000-ed019261fc1c7c6f3322	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Norpropoxyphene 50V, Positive-QTOF	splash10-002f-7900000000-ed019261fc1c7c6f3322	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Norpropoxyphene 10V, Positive-QTOF	splash10-0udi-0090000000-349bf6573a4d05d10995	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Norpropoxyphene 30V, Positive-QTOF	splash10-0006-2900000000-d250737e34671858b8c6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Norpropoxyphene 20V, Positive-QTOF	splash10-0006-2910000000-61788a728cf288702a89	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Norpropoxyphene 20V, Positive-QTOF	splash10-0006-2910000000-e08cfc198224e87e467d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Norpropoxyphene 40V, Positive-QTOF	splash10-002f-7900000000-7f212fc0b0aa0453e3a7	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norpropoxyphene 10V, Positive-QTOF	splash10-056s-5096000000-0174fee2b4eaaae91bb1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norpropoxyphene 20V, Positive-QTOF	splash10-0abi-7391000000-57272baa6cb94fe9c849	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norpropoxyphene 40V, Positive-QTOF	splash10-05du-9640000000-9aeb1b715e20fe5aca56	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norpropoxyphene 10V, Negative-QTOF	splash10-00di-3039000000-6cb6345d22db756a5138	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norpropoxyphene 20V, Negative-QTOF	splash10-00xr-6294000000-600f220b2004eaba02c2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norpropoxyphene 40V, Negative-QTOF	splash10-0a6u-9550000000-886fa5e19b0703569c8e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norpropoxyphene 10V, Positive-QTOF	splash10-0a4i-0091000000-565ca30794e3ea1053a9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norpropoxyphene 20V, Positive-QTOF	splash10-0a4i-1290000000-39f890c8630c62ca8e87	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norpropoxyphene 40V, Positive-QTOF	splash10-0596-5590000000-348badea5a263eed4f34	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norpropoxyphene 10V, Negative-QTOF	splash10-00di-1179000000-7d2ce2b217bd3a79421e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norpropoxyphene 20V, Negative-QTOF	splash10-00di-4090000000-67f3cd70eb94e898ce7e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norpropoxyphene 40V, Negative-QTOF	splash10-056r-0960000000-a6a231e395a2254e6bc2	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

FDB111686

KNApSAcK ID

Not Available

Chemspider ID

17756

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Norpropoxyphene

METLIN ID

Not Available

PubChem Compound

18804

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 Norpropoxyphene (HMDB0041962)

MOL for HMDB0041962 (Norpropoxyphene)

3D MOL for HMDB0041962 (Norpropoxyphene)

3D SDF for HMDB0041962 (Norpropoxyphene)

3D-SDF for HMDB0041962 (Norpropoxyphene)

PDB for HMDB0041962 (Norpropoxyphene)

3D PDB for HMDB0041962 (Norpropoxyphene)

SMILES for HMDB0041962 (Norpropoxyphene)

INCHI for HMDB0041962 (Norpropoxyphene)

Structure for HMDB0041962 (Norpropoxyphene)

3D Structure for HMDB0041962 (Norpropoxyphene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra