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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:33:16 UTC

Update Date

2021-09-26 23:03:06 UTC

HMDB ID

HMDB0251223

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Didesipramine

Description

Didesipramine, also known as DDMI, belongs to the class of organic compounds known as dibenzazepines. Dibenzazepines are compounds with two benzene rings connected by an azepine ring. Azepine is an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom. Based on a literature review very few articles have been published on Didesipramine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Didesipramine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Didesipramine 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

HMDB0251223
     RDKit          3D
Didesipramine
 39 41  0  0  0  0  0  0  0  0999 V2000
   -4.3316   -1.6479    1.2154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7200   -0.6334    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2073   -0.6866    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981    0.4277   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769    0.3853   -0.3967 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678   -0.8194   -0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3758   -1.5024   -1.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758   -2.6853   -2.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3363   -3.1562   -1.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438   -2.4311   -1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -1.2225   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394   -0.6753    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793    0.3279    1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996    1.4867    0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2326    2.7114    1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711    3.8796    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946    3.8644    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407    2.6785   -0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262    1.5355    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412   -2.5088    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5201   -1.3140    2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004    0.3864    0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1139   -0.6498   -0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -0.4152    1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166   -1.6855    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174    0.5971   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9073    1.3160    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561   -1.0971   -1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6129   -3.2048   -2.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758   -4.0994   -2.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364   -2.8019   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524   -0.2415   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3116   -1.5460    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544    0.7166    1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110   -0.1686    2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402    2.7075    1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982    4.8184    1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730    4.7836   -0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0556    2.5702   -0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  5  1  0
 11  6  1  0
 19 14  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
M  END


  Mrv1652309112110332D          

 19 21  0  0  0  0            999 V2000
    3.3912    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -0.8703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -1.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181   -2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181   -2.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326   -3.3453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  1 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251223

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCN1C2=CC=CC=C2CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2/c18-12-5-13-19-16-8-3-1-6-14(16)10-11-15-7-2-4-9-17(15)19/h1-4,6-9H,5,10-13,18H2

> <INCHI_KEY>
XJWJQDZWUYUIEM-UHFFFAOYSA-N

> <FORMULA>
C17H20N2

> <MOLECULAR_WEIGHT>
252.361

> <EXACT_MASS>
252.162648652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.599291381369824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}propan-1-amine

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
3.4629404633333327

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.616844523855091

> <JCHEM_POLAR_SURFACE_AREA>
29.259999999999998

> <JCHEM_REFRACTIVITY>
80.53630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}propan-1-amine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0251223
     RDKit          3D
Didesipramine
 39 41  0  0  0  0  0  0  0  0999 V2000
   -4.3316   -1.6479    1.2154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7200   -0.6334    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2073   -0.6866    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981    0.4277   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769    0.3853   -0.3967 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678   -0.8194   -0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3758   -1.5024   -1.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758   -2.6853   -2.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3363   -3.1562   -1.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438   -2.4311   -1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -1.2225   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394   -0.6753    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793    0.3279    1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996    1.4867    0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2326    2.7114    1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711    3.8796    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946    3.8644    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407    2.6785   -0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262    1.5355    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412   -2.5088    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5201   -1.3140    2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004    0.3864    0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1139   -0.6498   -0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -0.4152    1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166   -1.6855    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174    0.5971   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9073    1.3160    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561   -1.0971   -1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6129   -3.2048   -2.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758   -4.0994   -2.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364   -2.8019   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524   -0.2415   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3116   -1.5460    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544    0.7166    1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110   -0.1686    2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402    2.7075    1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982    4.8184    1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730    4.7836   -0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0556    2.5702   -0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  5  1  0
 11  6  1  0
 19 14  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  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       6.330   1.749   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.870   1.749   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.830   0.545   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.302   0.999   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.431  -0.048   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.088  -1.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.617  -2.004   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.488  -0.956   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       7.100  -1.625   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.713  -0.956   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.584  -2.004   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.112  -1.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.770  -0.048   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.898   0.999   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.370   0.545   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.100  -3.165   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.434  -3.935   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.434  -5.475   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       9.768  -6.245   0.000  0.00  0.00           N+0
CONECT    1    2   15                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10    1                                                  
CONECT   16    9   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0251223
HETATM    1  N1  UNL     1      -4.332  -1.648   1.215  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.720  -0.633   0.418  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.207  -0.687   0.456  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.598   0.428  -0.420  1.00  0.00           C  
HETATM    5  N2  UNL     1      -0.177   0.385  -0.397  1.00  0.00           N  
HETATM    6  C4  UNL     1       0.468  -0.819  -0.882  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.376  -1.502  -1.718  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.076  -2.685  -2.265  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.336  -3.156  -1.975  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.144  -2.431  -1.130  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.745  -1.222  -0.542  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.839  -0.675   0.282  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.479   0.328   1.308  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.700   1.487   0.861  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.233   2.711   1.271  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.571   3.880   0.920  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.395   3.864   0.172  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.141   2.678  -0.237  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.526   1.536   0.119  1.00  0.00           C  
HETATM   20  H1  UNL     1      -3.741  -2.509   1.198  1.00  0.00           H  
HETATM   21  H2  UNL     1      -4.520  -1.314   2.187  1.00  0.00           H  
HETATM   22  H3  UNL     1      -4.000   0.386   0.815  1.00  0.00           H  
HETATM   23  H4  UNL     1      -4.114  -0.650  -0.618  1.00  0.00           H  
HETATM   24  H5  UNL     1      -1.926  -0.415   1.511  1.00  0.00           H  
HETATM   25  H6  UNL     1      -1.917  -1.686   0.186  1.00  0.00           H  
HETATM   26  H7  UNL     1      -2.117   0.597  -1.348  1.00  0.00           H  
HETATM   27  H8  UNL     1      -1.907   1.316   0.226  1.00  0.00           H  
HETATM   28  H9  UNL     1      -1.356  -1.097  -1.943  1.00  0.00           H  
HETATM   29  H10 UNL     1      -0.613  -3.205  -2.922  1.00  0.00           H  
HETATM   30  H11 UNL     1       1.676  -4.099  -2.420  1.00  0.00           H  
HETATM   31  H12 UNL     1       3.136  -2.802  -0.902  1.00  0.00           H  
HETATM   32  H13 UNL     1       3.652  -0.242  -0.348  1.00  0.00           H  
HETATM   33  H14 UNL     1       3.312  -1.546   0.796  1.00  0.00           H  
HETATM   34  H15 UNL     1       3.454   0.717   1.725  1.00  0.00           H  
HETATM   35  H16 UNL     1       2.011  -0.169   2.210  1.00  0.00           H  
HETATM   36  H17 UNL     1       3.140   2.707   1.847  1.00  0.00           H  
HETATM   37  H18 UNL     1       1.998   4.818   1.246  1.00  0.00           H  
HETATM   38  H19 UNL     1      -0.073   4.784  -0.070  1.00  0.00           H  
HETATM   39  H20 UNL     1      -1.056   2.570  -0.832  1.00  0.00           H  
CONECT    1    2   20   21
CONECT    2    3   22   23
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6   19
CONECT    6    7    7   11
CONECT    7    8   28
CONECT    8    9    9   29
CONECT    9   10   30
CONECT   10   11   11   31
CONECT   11   12
CONECT   12   13   32   33
CONECT   13   14   34   35
CONECT   14   15   15   19
CONECT   15   16   36
CONECT   16   17   17   37
CONECT   17   18   38
CONECT   18   19   19   39
END

HMDB0251223
     RDKit          3D
Didesipramine
 39 41  0  0  0  0  0  0  0  0999 V2000
   -4.3316   -1.6479    1.2154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7200   -0.6334    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2073   -0.6866    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981    0.4277   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769    0.3853   -0.3967 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678   -0.8194   -0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3758   -1.5024   -1.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758   -2.6853   -2.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3363   -3.1562   -1.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438   -2.4311   -1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -1.2225   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394   -0.6753    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793    0.3279    1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996    1.4867    0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2326    2.7114    1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711    3.8796    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946    3.8644    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407    2.6785   -0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262    1.5355    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412   -2.5088    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5201   -1.3140    2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004    0.3864    0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1139   -0.6498   -0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -0.4152    1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166   -1.6855    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174    0.5971   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9073    1.3160    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561   -1.0971   -1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6129   -3.2048   -2.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758   -4.0994   -2.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364   -2.8019   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524   -0.2415   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3116   -1.5460    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544    0.7166    1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110   -0.1686    2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402    2.7075    1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982    4.8184    1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730    4.7836   -0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0556    2.5702   -0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  5  1  0
 11  6  1  0
 19 14  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
DDMI	MeSH
Desmethyldesipramine	MeSH
Didesipramine hydrochloride	MeSH
Didesmethylimipramine	MeSH

Chemical Formula

C₁₇H₂₀N₂

Average Molecular Weight

252.361

Monoisotopic Molecular Weight

252.162648652

IUPAC Name

3-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}propan-1-amine

Traditional Name

3-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}propan-1-amine

CAS Registry Number

Not Available

SMILES

NCCCN1C2=CC=CC=C2CCC2=CC=CC=C12

InChI Identifier

InChI=1S/C17H20N2/c18-12-5-13-19-16-8-3-1-6-14(16)10-11-15-7-2-4-9-17(15)19/h1-4,6-9H,5,10-13,18H2

InChI Key

XJWJQDZWUYUIEM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzazepines. Dibenzazepines are compounds with two benzene rings connected by an azepine ring. Azepine is an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzazepines

Sub Class

Dibenzazepines

Direct Parent

Dibenzazepines

Alternative Parents

Substituents

Dibenzazepine
Alkyldiarylamine
Tertiary aliphatic/aromatic amine
Azepine
Benzenoid
Tertiary amine
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Primary aliphatic amine
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	3.11	ALOGPS
logP	3.46	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	9.62	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	80.54 m³·mol⁻¹	ChemAxon
Polarizability	29.6 Å³	ChemAxon
Number of Rings	3	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-2H]-	184.814	30932474
DeepCCS	[M+Na]+	159.954	30932474
AllCCS	[M+H]+	160.9	32859911
AllCCS	[M+H-H2O]+	157.4	32859911
AllCCS	[M+NH4]+	164.1	32859911
AllCCS	[M+Na]+	165.0	32859911
AllCCS	[M-H]-	163.3	32859911
AllCCS	[M+Na-2H]-	162.9	32859911
AllCCS	[M+HCOO]-	162.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Didesipramine	NCCCN1C2=CC=CC=C2CCC2=CC=CC=C12	3443.1	Standard polar	33892256
Didesipramine	NCCCN1C2=CC=CC=C2CCC2=CC=CC=C12	2262.9	Standard non polar	33892256
Didesipramine	NCCCN1C2=CC=CC=C2CCC2=CC=CC=C12	2201.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Didesipramine,1TMS,isomer #1	C[Si](C)(C)NCCCN1C2=CC=CC=C2CCC2=CC=CC=C21	2389.9	Semi standard non polar	33892256
Didesipramine,1TMS,isomer #1	C[Si](C)(C)NCCCN1C2=CC=CC=C2CCC2=CC=CC=C21	2431.5	Standard non polar	33892256
Didesipramine,1TMS,isomer #1	C[Si](C)(C)NCCCN1C2=CC=CC=C2CCC2=CC=CC=C21	3042.4	Standard polar	33892256
Didesipramine,2TMS,isomer #1	C[Si](C)(C)N(CCCN1C2=CC=CC=C2CCC2=CC=CC=C21)[Si](C)(C)C	2505.0	Semi standard non polar	33892256
Didesipramine,2TMS,isomer #1	C[Si](C)(C)N(CCCN1C2=CC=CC=C2CCC2=CC=CC=C21)[Si](C)(C)C	2735.4	Standard non polar	33892256
Didesipramine,2TMS,isomer #1	C[Si](C)(C)N(CCCN1C2=CC=CC=C2CCC2=CC=CC=C21)[Si](C)(C)C	2997.9	Standard polar	33892256
Didesipramine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCN1C2=CC=CC=C2CCC2=CC=CC=C21	2612.5	Semi standard non polar	33892256
Didesipramine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCN1C2=CC=CC=C2CCC2=CC=CC=C21	2761.9	Standard non polar	33892256
Didesipramine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCN1C2=CC=CC=C2CCC2=CC=CC=C21	3149.6	Standard polar	33892256
Didesipramine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCN1C2=CC=CC=C2CCC2=CC=CC=C21)[Si](C)(C)C(C)(C)C	2945.6	Semi standard non polar	33892256
Didesipramine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCN1C2=CC=CC=C2CCC2=CC=CC=C21)[Si](C)(C)C(C)(C)C	3233.3	Standard non polar	33892256
Didesipramine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCN1C2=CC=CC=C2CCC2=CC=CC=C21)[Si](C)(C)C(C)(C)C	3117.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Didesipramine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9570000000-8c96f5d21a90dcbed261	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Didesipramine 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 - Didesipramine 10V, Positive-QTOF	splash10-0udi-1090000000-d37f734e25314a9c9141	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Didesipramine 20V, Positive-QTOF	splash10-0f79-1090000000-31a57b4c25144a99a1ce	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Didesipramine 40V, Positive-QTOF	splash10-052f-9650000000-ed05731e97289c514c4e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Didesipramine 10V, Negative-QTOF	splash10-0udi-0090000000-4a15a217bc13cab23b05	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Didesipramine 20V, Negative-QTOF	splash10-0f6x-0960000000-4001d42ec16ad8a80748	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Didesipramine 40V, Negative-QTOF	splash10-0006-0930000000-873e2ebfb585da20e53f	2021-10-12	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

140364

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

159642

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 Didesipramine (HMDB0251223)

MOL for HMDB0251223 (Didesipramine)

3D MOL for HMDB0251223 (Didesipramine)

3D SDF for HMDB0251223 (Didesipramine)

3D-SDF for HMDB0251223 (Didesipramine)

PDB for HMDB0251223 (Didesipramine)

3D PDB for HMDB0251223 (Didesipramine)

SMILES for HMDB0251223 (Didesipramine)

INCHI for HMDB0251223 (Didesipramine)

Structure for HMDB0251223 (Didesipramine)

3D Structure for HMDB0251223 (Didesipramine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra