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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:10:33 UTC

Update Date

2019-07-23 07:15:30 UTC

HMDB ID

HMDB0060977

Secondary Accession Numbers

HMDB60977

Metabolite Identification

Common Name

desethylamodiaquine

Description

desethylamodiaquine is a metabolite of amodiaquine. Amodiaquine (trade names Camoquin, Flavoquine) is a 4-aminoquinoline compound related to chloroquine, used as an antimalarial and anti-inflammatory agent. Amodiaquine has been shown to be more effective than chloroquine in treating CRPF (chloroquine-resistant Plasmodium falciparum) malaria infections and may afford more protection than chloroquine when used as weekly prophylaxis. Amodiaquine, like chloroquine, is generally well tolerated. (Wikipedia)

Structure

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

HMDB0060977
     RDKit          3D
desethylamodiaquine
 41 43  0  0  0  0  0  0  0  0999 V2000
    5.6357    0.7476    1.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7120    0.0269    0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279   -0.1111    1.5019 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031   -0.9363    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478   -0.0789   -0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362    0.4426   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812    1.0864   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852    1.3518   -0.6565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690    0.1245   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379   -1.0741   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031   -2.3230   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439   -2.2737    0.3138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467   -1.1404    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4440   -1.1844    0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1213   -0.0113    1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7817   -0.1217    1.6238 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5739    1.2057    0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781    1.2621    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5538    0.0928    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2867    1.1894   -2.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5020    0.6742   -2.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894    0.0390   -1.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382   -0.5130   -2.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1877    1.2181    2.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1380    1.6283    1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5186    0.1048    2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0840   -0.8921    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5141    0.7359    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3971   -0.6694    2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2908   -1.6778   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136   -1.5260    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2550    0.3674    0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8974    2.2730   -0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6480   -1.1674   -0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463   -3.2382   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8413   -2.1874    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1765    2.1281    0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7711    2.2024    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597    1.7172   -3.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667    0.7673   -3.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156   -0.4698   -2.9940 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
  7 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22  5  1  0
 19  9  1  0
 19 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  0
 17 37  1  0
 18 38  1  0
 20 39  1  0
 21 40  1  0
 23 41  1  0
M  END

613
  Mrv0541 02271201072D          

 23 25  0  0  0  0            999 V2000
    9.5637    2.3239    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514   -0.1710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    2.3040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    1.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    1.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1033    0.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1033    2.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8509    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8509    1.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 17  2  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060977

> <DATABASE_NAME>
hmdb

> <SMILES>
CCNCC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18ClN3O/c1-2-20-11-12-9-14(4-6-18(12)23)22-16-7-8-21-17-10-13(19)3-5-15(16)17/h3-10,20,23H,2,11H2,1H3,(H,21,22)

> <INCHI_KEY>
VRXFDHAGFYWGHT-UHFFFAOYSA-N

> <FORMULA>
C18H18ClN3O

> <MOLECULAR_WEIGHT>
327.808

> <EXACT_MASS>
327.11383992

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.220886114132945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(7-chloroquinolin-4-yl)amino]-2-[(ethylamino)methyl]phenol

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
2.8674244675226848

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.207943424022975

> <JCHEM_PKA_STRONGEST_BASIC>
10.595519364109714

> <JCHEM_POLAR_SURFACE_AREA>
57.18

> <JCHEM_REFRACTIVITY>
93.2478

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(7-chloroquinolin-4-yl)amino]-2-[(ethylamino)methyl]phenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060977
     RDKit          3D
desethylamodiaquine
 41 43  0  0  0  0  0  0  0  0999 V2000
    5.6357    0.7476    1.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7120    0.0269    0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279   -0.1111    1.5019 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031   -0.9363    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478   -0.0789   -0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362    0.4426   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812    1.0864   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852    1.3518   -0.6565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690    0.1245   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379   -1.0741   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031   -2.3230   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439   -2.2737    0.3138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467   -1.1404    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4440   -1.1844    0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1213   -0.0113    1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7817   -0.1217    1.6238 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5739    1.2057    0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781    1.2621    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5538    0.0928    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2867    1.1894   -2.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5020    0.6742   -2.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894    0.0390   -1.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382   -0.5130   -2.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1877    1.2181    2.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1380    1.6283    1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5186    0.1048    2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0840   -0.8921    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5141    0.7359    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3971   -0.6694    2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2908   -1.6778   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136   -1.5260    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2550    0.3674    0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8974    2.2730   -0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6480   -1.1674   -0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463   -3.2382   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8413   -2.1874    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1765    2.1281    0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7711    2.2024    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597    1.7172   -3.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667    0.7673   -3.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156   -0.4698   -2.9940 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
  7 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22  5  1  0
 19  9  1  0
 19 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  0
 17 37  1  0
 18 38  1  0
 20 39  1  0
 21 40  1  0
 23 41  1  0
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 613                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1 Cl   UNK     0      17.852   4.338   0.000  0.00  0.00          Cl+0
HETATM    2  O   UNK     0       7.081  -3.399   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       5.747  -1.089   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      12.416  -0.319   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      12.416   4.301   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       7.081  -0.319   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.415  -1.089   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414  -0.319   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.748  -0.319   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.082  -1.089   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.415  -2.629   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.080  -1.089   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.082  -2.629   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.416   1.221   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.748  -3.399   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.749   1.991   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.749   3.531   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.082   1.991   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.126   1.167   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.126   4.354   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.082   3.531   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.522   1.959   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.522   3.563   0.000  0.00  0.00           C+0
CONECT    1   23                                                            
CONECT    2   11                                                            
CONECT    3    6    8                                                       
CONECT    4   10   14                                                       
CONECT    5   17   21                                                       
CONECT    6    3    7                                                       
CONECT    7    6    9   11                                                  
CONECT    8    3   12                                                       
CONECT    9    7   10                                                       
CONECT   10    4    9   13                                                  
CONECT   11    2    7   15                                                  
CONECT   12    8                                                            
CONECT   13   10   15                                                       
CONECT   14    4   16   18                                                  
CONECT   15   11   13                                                       
CONECT   16   14   17   19                                                  
CONECT   17    5   16   20                                                  
CONECT   18   14   21                                                       
CONECT   19   16   22                                                       
CONECT   20   17   23                                                       
CONECT   21    5   18                                                       
CONECT   22   19   23                                                       
CONECT   23    1   20   22                                                  
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0060977
HETATM    1  C1  UNL     1       5.636   0.748   1.816  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.712   0.027   0.947  1.00  0.00           C  
HETATM    3  N1  UNL     1       3.328  -0.111   1.502  1.00  0.00           N  
HETATM    4  C3  UNL     1       2.703  -0.936   0.425  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.848  -0.079  -0.410  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.636   0.443  -0.078  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.181   1.086  -1.012  1.00  0.00           C  
HETATM    8  N2  UNL     1      -1.585   1.352  -0.657  1.00  0.00           N  
HETATM    9  C7  UNL     1      -2.269   0.124  -0.322  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.638  -1.074  -0.448  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.203  -2.323  -0.136  1.00  0.00           C  
HETATM   12  N3  UNL     1      -3.444  -2.274   0.314  1.00  0.00           N  
HETATM   13  C10 UNL     1      -4.147  -1.140   0.471  1.00  0.00           C  
HETATM   14  C11 UNL     1      -5.444  -1.184   0.923  1.00  0.00           C  
HETATM   15  C12 UNL     1      -6.121  -0.011   1.050  1.00  0.00           C  
HETATM   16 CL1  UNL     1      -7.782  -0.122   1.624  1.00  0.00          CL  
HETATM   17  C13 UNL     1      -5.574   1.206   0.748  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.278   1.262   0.292  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.554   0.093   0.148  1.00  0.00           C  
HETATM   20  C16 UNL     1       0.287   1.189  -2.291  1.00  0.00           C  
HETATM   21  C17 UNL     1       1.502   0.674  -2.650  1.00  0.00           C  
HETATM   22  C18 UNL     1       2.289   0.039  -1.742  1.00  0.00           C  
HETATM   23  O1  UNL     1       3.538  -0.513  -2.088  1.00  0.00           O  
HETATM   24  H1  UNL     1       5.188   1.218   2.694  1.00  0.00           H  
HETATM   25  H2  UNL     1       6.138   1.628   1.251  1.00  0.00           H  
HETATM   26  H3  UNL     1       6.519   0.105   2.121  1.00  0.00           H  
HETATM   27  H4  UNL     1       5.084  -0.892   0.538  1.00  0.00           H  
HETATM   28  H5  UNL     1       4.514   0.736   0.060  1.00  0.00           H  
HETATM   29  H6  UNL     1       3.397  -0.669   2.383  1.00  0.00           H  
HETATM   30  H7  UNL     1       3.291  -1.678  -0.029  1.00  0.00           H  
HETATM   31  H8  UNL     1       1.914  -1.526   1.063  1.00  0.00           H  
HETATM   32  H9  UNL     1       0.255   0.367   0.966  1.00  0.00           H  
HETATM   33  H10 UNL     1      -1.897   2.273  -0.699  1.00  0.00           H  
HETATM   34  H11 UNL     1      -0.648  -1.167  -0.845  1.00  0.00           H  
HETATM   35  H12 UNL     1      -1.646  -3.238  -0.266  1.00  0.00           H  
HETATM   36  H13 UNL     1      -5.841  -2.187   1.141  1.00  0.00           H  
HETATM   37  H14 UNL     1      -6.177   2.128   0.865  1.00  0.00           H  
HETATM   38  H15 UNL     1      -3.771   2.202   0.013  1.00  0.00           H  
HETATM   39  H16 UNL     1      -0.360   1.717  -3.009  1.00  0.00           H  
HETATM   40  H17 UNL     1       1.867   0.767  -3.680  1.00  0.00           H  
HETATM   41  H18 UNL     1       3.916  -0.470  -2.994  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29
CONECT    4    5   30   31
CONECT    5    6    6   22
CONECT    6    7   32
CONECT    7    8   20   20
CONECT    8    9   33
CONECT    9   10   10   19
CONECT   10   11   34
CONECT   11   12   12   35
CONECT   12   13
CONECT   13   14   14   19
CONECT   14   15   36
CONECT   15   16   17   17
CONECT   17   18   37
CONECT   18   19   19   38
CONECT   20   21   39
CONECT   21   22   22   40
CONECT   22   23
CONECT   23   41
END

HMDB0060977
     RDKit          3D
desethylamodiaquine
 41 43  0  0  0  0  0  0  0  0999 V2000
    5.6357    0.7476    1.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7120    0.0269    0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279   -0.1111    1.5019 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031   -0.9363    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478   -0.0789   -0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362    0.4426   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812    1.0864   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852    1.3518   -0.6565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690    0.1245   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379   -1.0741   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031   -2.3230   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439   -2.2737    0.3138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467   -1.1404    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4440   -1.1844    0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1213   -0.0113    1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7817   -0.1217    1.6238 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5739    1.2057    0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781    1.2621    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5538    0.0928    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2867    1.1894   -2.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5020    0.6742   -2.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894    0.0390   -1.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382   -0.5130   -2.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1877    1.2181    2.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1380    1.6283    1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5186    0.1048    2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0840   -0.8921    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5141    0.7359    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3971   -0.6694    2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2908   -1.6778   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136   -1.5260    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2550    0.3674    0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8974    2.2730   -0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6480   -1.1674   -0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463   -3.2382   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8413   -2.1874    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1765    2.1281    0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7711    2.2024    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597    1.7172   -3.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667    0.7673   -3.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156   -0.4698   -2.9940 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
  7 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22  5  1  0
 19  9  1  0
 19 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  0
 17 37  1  0
 18 38  1  0
 20 39  1  0
 21 40  1  0
 23 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Monodesethylamodiaquine (deaq)	HMDB
N-Desethylamodiaquine	HMDB
4-((7-Chloro-4-quinolinyl)amino)-2-((ethylamino)methyl)phenol	HMDB
Monodesethylamodiaquine	HMDB

Chemical Formula

C₁₈H₁₈ClN₃O

Average Molecular Weight

327.808

Monoisotopic Molecular Weight

327.11383992

IUPAC Name

4-[(7-chloroquinolin-4-yl)amino]-2-[(ethylamino)methyl]phenol

Traditional Name

4-[(7-chloroquinolin-4-yl)amino]-2-[(ethylamino)methyl]phenol

CAS Registry Number

Not Available

SMILES

CCNCC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1

InChI Identifier

InChI=1S/C18H18ClN3O/c1-2-20-11-12-9-14(4-6-18(12)23)22-16-7-8-21-17-10-13(19)3-5-15(16)17/h3-10,20,23H,2,11H2,1H3,(H,21,22)

InChI Key

VRXFDHAGFYWGHT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Aminoquinolines and derivatives

Direct Parent

4-aminoquinolines

Alternative Parents

Substituents

4-aminoquinoline
Haloquinoline
Chloroquinoline
Aminophenol
P-aminophenol
Benzylamine
Phenylmethylamine
Aniline or substituted anilines
1-hydroxy-2-unsubstituted benzenoid
Aminopyridine
Phenol
Aralkylamine
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Pyridine
Benzenoid
Heteroaromatic compound
Secondary aliphatic amine
Secondary amine
Azacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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
Water Solubility	0.0078 g/L	ALOGPS
logP	3.96	ALOGPS
logP	2.87	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	10.6	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	57.18 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	93.25 m³·mol⁻¹	ChemAxon
Polarizability	35.22 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	181.655	30932474
DeepCCS	[M-H]-	179.297	30932474
DeepCCS	[M-2H]-	212.246	30932474
DeepCCS	[M+Na]+	187.748	30932474
AllCCS	[M+H]+	176.5	32859911
AllCCS	[M+H-H2O]+	173.3	32859911
AllCCS	[M+NH4]+	179.4	32859911
AllCCS	[M+Na]+	180.3	32859911
AllCCS	[M-H]-	178.3	32859911
AllCCS	[M+Na-2H]-	177.7	32859911
AllCCS	[M+HCOO]-	177.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
desethylamodiaquine	CCNCC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1	4361.3	Standard polar	33892256
desethylamodiaquine	CCNCC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1	3167.3	Standard non polar	33892256
desethylamodiaquine	CCNCC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1	3358.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
desethylamodiaquine,1TMS,isomer #1	CCNCC1=CC(NC2=CC=NC3=CC(Cl)=CC=C23)=CC=C1O[Si](C)(C)C	3106.3	Semi standard non polar	33892256
desethylamodiaquine,1TMS,isomer #2	CCN(CC1=CC(NC2=CC=NC3=CC(Cl)=CC=C23)=CC=C1O)[Si](C)(C)C	3198.6	Semi standard non polar	33892256
desethylamodiaquine,1TMS,isomer #3	CCNCC1=CC(N(C2=CC=NC3=CC(Cl)=CC=C23)[Si](C)(C)C)=CC=C1O	2984.8	Semi standard non polar	33892256
desethylamodiaquine,2TMS,isomer #1	CCN(CC1=CC(NC2=CC=NC3=CC(Cl)=CC=C23)=CC=C1O[Si](C)(C)C)[Si](C)(C)C	3182.4	Semi standard non polar	33892256
desethylamodiaquine,2TMS,isomer #1	CCN(CC1=CC(NC2=CC=NC3=CC(Cl)=CC=C23)=CC=C1O[Si](C)(C)C)[Si](C)(C)C	3065.3	Standard non polar	33892256
desethylamodiaquine,2TMS,isomer #1	CCN(CC1=CC(NC2=CC=NC3=CC(Cl)=CC=C23)=CC=C1O[Si](C)(C)C)[Si](C)(C)C	3706.9	Standard polar	33892256
desethylamodiaquine,2TMS,isomer #2	CCNCC1=CC(N(C2=CC=NC3=CC(Cl)=CC=C23)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2946.4	Semi standard non polar	33892256
desethylamodiaquine,2TMS,isomer #2	CCNCC1=CC(N(C2=CC=NC3=CC(Cl)=CC=C23)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2917.5	Standard non polar	33892256
desethylamodiaquine,2TMS,isomer #2	CCNCC1=CC(N(C2=CC=NC3=CC(Cl)=CC=C23)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3439.8	Standard polar	33892256
desethylamodiaquine,2TMS,isomer #3	CCN(CC1=CC(N(C2=CC=NC3=CC(Cl)=CC=C23)[Si](C)(C)C)=CC=C1O)[Si](C)(C)C	3042.5	Semi standard non polar	33892256
desethylamodiaquine,2TMS,isomer #3	CCN(CC1=CC(N(C2=CC=NC3=CC(Cl)=CC=C23)[Si](C)(C)C)=CC=C1O)[Si](C)(C)C	3100.1	Standard non polar	33892256
desethylamodiaquine,2TMS,isomer #3	CCN(CC1=CC(N(C2=CC=NC3=CC(Cl)=CC=C23)[Si](C)(C)C)=CC=C1O)[Si](C)(C)C	3659.8	Standard polar	33892256
desethylamodiaquine,3TMS,isomer #1	CCN(CC1=CC(N(C2=CC=NC3=CC(Cl)=CC=C23)[Si](C)(C)C)=CC=C1O[Si](C)(C)C)[Si](C)(C)C	3051.8	Semi standard non polar	33892256
desethylamodiaquine,3TMS,isomer #1	CCN(CC1=CC(N(C2=CC=NC3=CC(Cl)=CC=C23)[Si](C)(C)C)=CC=C1O[Si](C)(C)C)[Si](C)(C)C	3007.2	Standard non polar	33892256
desethylamodiaquine,3TMS,isomer #1	CCN(CC1=CC(N(C2=CC=NC3=CC(Cl)=CC=C23)[Si](C)(C)C)=CC=C1O[Si](C)(C)C)[Si](C)(C)C	3353.2	Standard polar	33892256
desethylamodiaquine,1TBDMS,isomer #1	CCNCC1=CC(NC2=CC=NC3=CC(Cl)=CC=C23)=CC=C1O[Si](C)(C)C(C)(C)C	3334.8	Semi standard non polar	33892256
desethylamodiaquine,1TBDMS,isomer #2	CCN(CC1=CC(NC2=CC=NC3=CC(Cl)=CC=C23)=CC=C1O)[Si](C)(C)C(C)(C)C	3421.3	Semi standard non polar	33892256
desethylamodiaquine,1TBDMS,isomer #3	CCNCC1=CC(N(C2=CC=NC3=CC(Cl)=CC=C23)[Si](C)(C)C(C)(C)C)=CC=C1O	3209.2	Semi standard non polar	33892256
desethylamodiaquine,2TBDMS,isomer #1	CCN(CC1=CC(NC2=CC=NC3=CC(Cl)=CC=C23)=CC=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3592.9	Semi standard non polar	33892256
desethylamodiaquine,2TBDMS,isomer #1	CCN(CC1=CC(NC2=CC=NC3=CC(Cl)=CC=C23)=CC=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3481.8	Standard non polar	33892256
desethylamodiaquine,2TBDMS,isomer #1	CCN(CC1=CC(NC2=CC=NC3=CC(Cl)=CC=C23)=CC=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3823.9	Standard polar	33892256
desethylamodiaquine,2TBDMS,isomer #2	CCNCC1=CC(N(C2=CC=NC3=CC(Cl)=CC=C23)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3391.3	Semi standard non polar	33892256
desethylamodiaquine,2TBDMS,isomer #2	CCNCC1=CC(N(C2=CC=NC3=CC(Cl)=CC=C23)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3359.5	Standard non polar	33892256
desethylamodiaquine,2TBDMS,isomer #2	CCNCC1=CC(N(C2=CC=NC3=CC(Cl)=CC=C23)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3581.1	Standard polar	33892256
desethylamodiaquine,2TBDMS,isomer #3	CCN(CC1=CC(N(C2=CC=NC3=CC(Cl)=CC=C23)[Si](C)(C)C(C)(C)C)=CC=C1O)[Si](C)(C)C(C)(C)C	3492.3	Semi standard non polar	33892256
desethylamodiaquine,2TBDMS,isomer #3	CCN(CC1=CC(N(C2=CC=NC3=CC(Cl)=CC=C23)[Si](C)(C)C(C)(C)C)=CC=C1O)[Si](C)(C)C(C)(C)C	3477.0	Standard non polar	33892256
desethylamodiaquine,2TBDMS,isomer #3	CCN(CC1=CC(N(C2=CC=NC3=CC(Cl)=CC=C23)[Si](C)(C)C(C)(C)C)=CC=C1O)[Si](C)(C)C(C)(C)C	3743.2	Standard polar	33892256
desethylamodiaquine,3TBDMS,isomer #1	CCN(CC1=CC(N(C2=CC=NC3=CC(Cl)=CC=C23)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3664.9	Semi standard non polar	33892256
desethylamodiaquine,3TBDMS,isomer #1	CCN(CC1=CC(N(C2=CC=NC3=CC(Cl)=CC=C23)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3541.0	Standard non polar	33892256
desethylamodiaquine,3TBDMS,isomer #1	CCN(CC1=CC(N(C2=CC=NC3=CC(Cl)=CC=C23)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3569.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - desethylamodiaquine GC-MS (Non-derivatized) - 70eV, Positive	splash10-03gm-6195000000-dfaa5f4f4fc5bca843e2	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - desethylamodiaquine GC-MS (1 TMS) - 70eV, Positive	splash10-00gr-5009000000-3470c1552681d496cfd1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - desethylamodiaquine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - desethylamodiaquine 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 - desethylamodiaquine 10V, Positive-QTOF	splash10-0059-0059000000-27604621c5709d4d3e21	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - desethylamodiaquine 20V, Positive-QTOF	splash10-053r-1693000000-ae5cf02e8ced7d6ad521	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - desethylamodiaquine 40V, Positive-QTOF	splash10-0a4i-2390000000-f58bf95b94bd6a2a8a8b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - desethylamodiaquine 10V, Negative-QTOF	splash10-004i-1019000000-22f0a74cc80e9923f42b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - desethylamodiaquine 20V, Negative-QTOF	splash10-004i-4198000000-85958343d63f26ffaca8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - desethylamodiaquine 40V, Negative-QTOF	splash10-0006-9130000000-8f531754bf217e8de95c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - desethylamodiaquine 10V, Positive-QTOF	splash10-001i-0094000000-25fed80f40762c48a4dd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - desethylamodiaquine 20V, Positive-QTOF	splash10-001i-0091000000-e35c616c6b5010aa670b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - desethylamodiaquine 40V, Positive-QTOF	splash10-053r-0190000000-4e344e845969d3147cf8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - desethylamodiaquine 10V, Negative-QTOF	splash10-004i-0019000000-459c0d65ec8dd257c0e7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - desethylamodiaquine 20V, Negative-QTOF	splash10-001i-1093000000-618e1c789c589aa900f5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - desethylamodiaquine 40V, Negative-QTOF	splash10-00lr-2290000000-6b882a1532d8ac40a719	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

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

122068

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 desethylamodiaquine (HMDB0060977)

MOL for HMDB0060977 (desethylamodiaquine)

3D MOL for HMDB0060977 (desethylamodiaquine)

3D SDF for HMDB0060977 (desethylamodiaquine)

3D-SDF for HMDB0060977 (desethylamodiaquine)

PDB for HMDB0060977 (desethylamodiaquine)

3D PDB for HMDB0060977 (desethylamodiaquine)

SMILES for HMDB0060977 (desethylamodiaquine)

INCHI for HMDB0060977 (desethylamodiaquine)

Structure for HMDB0060977 (desethylamodiaquine)

3D Structure for HMDB0060977 (desethylamodiaquine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra