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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:14:28 UTC

Update Date

2021-09-26 22:53:25 UTC

HMDB ID

HMDB0245140

Secondary Accession Numbers

None

Metabolite Identification

Common Name

11-[3-(Dimethylamino)-2-methylpropyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol

Description

11-[3-(Dimethylamino)-2-methylpropyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol, also known as 2-hydroxytrimipramine, 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 11-[3-(Dimethylamino)-2-methylpropyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 11-[3-(dimethylamino)-2-methylpropyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 11-[3-(Dimethylamino)-2-methylpropyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol 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

HMDB0245140
     RDKit          3D
11-[3-(Dimethylamino)-2-methylpropyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol
 49 51  0  0  0  0  0  0  0  0999 V2000
    1.6611   -1.0847    1.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993   -0.3351    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0861   -0.5350   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -0.0290    0.4551 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4286   -0.2370   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563    1.4070    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072   -0.5518   -0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5896   -1.4331   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9180   -2.6032   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5516   -3.8362    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9191   -3.8965    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195   -2.7486   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9934   -1.5252   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9443   -0.4297   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250    0.6824    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7695    2.8281    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112100142D          

 23 25  0  0  0  0            999 V2000
   -0.3269   -2.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269   -1.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0414   -1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7559   -1.5619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1020   -1.5619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165   -1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020   -2.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  6 15  1  0  0  0  0
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  5 18  1  0  0  0  0
 16 19  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245140

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CN(C)C)CN1C2=CC=CC=C2CCC2=C1C=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2O/c1-15(13-21(2)3)14-22-19-7-5-4-6-16(19)8-9-17-12-18(23)10-11-20(17)22/h4-7,10-12,15,23H,8-9,13-14H2,1-3H3

> <INCHI_KEY>
FQJSSUOYVSEYPF-UHFFFAOYSA-N

> <FORMULA>
C20H26N2O

> <MOLECULAR_WEIGHT>
310.441

> <EXACT_MASS>
310.204513465

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.2951581800695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3-(dimethylamino)-2-methylpropyl]-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-6-ol

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
4.236820138953509

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.541634455819878

> <JCHEM_PKA_STRONGEST_BASIC>
9.387071955076705

> <JCHEM_POLAR_SURFACE_AREA>
26.71

> <JCHEM_REFRACTIVITY>
97.00290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[3-(dimethylamino)-2-methylpropyl]-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-6-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0245140
     RDKit          3D
11-[3-(Dimethylamino)-2-methylpropyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol
 49 51  0  0  0  0  0  0  0  0999 V2000
    1.6611   -1.0847    1.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993   -0.3351    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0861   -0.5350   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -0.0290    0.4551 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4286   -0.2370   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563    1.4070    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072   -0.5518   -0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7359   -0.3016   -0.4295 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7695    2.8281    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137    3.7532   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770    5.1159   -0.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1334    4.0037   -0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16 45  1  0
 18 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.610  -4.455   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.610  -2.915   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.944  -2.145   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -3.278  -2.915   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -3.163  -4.451   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.291  -5.499   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.814  -5.269   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.584  -3.935   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.022  -2.502   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.150  -1.454   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.808   0.047   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.336   0.501   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.207  -0.547   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.550  -2.048   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.949  -7.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.477  -7.454   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.348  -6.406   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.691  -4.905   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.134  -8.955   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.723  -2.145   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       2.057  -2.915   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       3.391  -2.145   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.057  -4.455   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6   18                                                  
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9    4                                                  
CONECT   15    6   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17    5                                                       
CONECT   19   16                                                            
CONECT   20    2   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0245140
HETATM    1  C1  UNL     1       1.661  -1.085   1.547  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.699  -0.335   0.246  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.086  -0.535  -0.428  1.00  0.00           C  
HETATM    4  N1  UNL     1       4.129  -0.029   0.455  1.00  0.00           N  
HETATM    5  C4  UNL     1       5.429  -0.237  -0.176  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.956   1.407   0.693  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.607  -0.552  -0.713  1.00  0.00           C  
HETATM    8  N2  UNL     1      -0.736  -0.302  -0.429  1.00  0.00           N  
HETATM    9  C7  UNL     1      -1.590  -1.433  -0.235  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.918  -2.603  -0.041  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.552  -3.836   0.165  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.919  -3.896   0.179  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.620  -2.749  -0.010  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.993  -1.525  -0.216  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.944  -0.430  -0.399  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.625   0.682   0.583  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.497   1.489   0.131  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.769   2.828   0.165  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.814   3.753  -0.246  1.00  0.00           C  
HETATM   20  O1  UNL     1      -2.077   5.116  -0.217  1.00  0.00           O  
HETATM   21  C18 UNL     1      -0.592   3.278  -0.686  1.00  0.00           C  
HETATM   22  C19 UNL     1      -0.302   1.913  -0.725  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.248   1.028  -0.318  1.00  0.00           C  
HETATM   24  H1  UNL     1       2.351  -0.658   2.305  1.00  0.00           H  
HETATM   25  H2  UNL     1       0.627  -1.185   1.935  1.00  0.00           H  
HETATM   26  H3  UNL     1       2.018  -2.132   1.361  1.00  0.00           H  
HETATM   27  H4  UNL     1       1.866   0.741   0.575  1.00  0.00           H  
HETATM   28  H5  UNL     1       3.302  -1.604  -0.567  1.00  0.00           H  
HETATM   29  H6  UNL     1       3.025   0.029  -1.371  1.00  0.00           H  
HETATM   30  H7  UNL     1       6.189   0.135   0.542  1.00  0.00           H  
HETATM   31  H8  UNL     1       5.559  -1.345  -0.236  1.00  0.00           H  
HETATM   32  H9  UNL     1       5.499   0.219  -1.171  1.00  0.00           H  
HETATM   33  H10 UNL     1       3.394   1.896  -0.110  1.00  0.00           H  
HETATM   34  H11 UNL     1       4.966   1.883   0.805  1.00  0.00           H  
HETATM   35  H12 UNL     1       3.406   1.528   1.647  1.00  0.00           H  
HETATM   36  H13 UNL     1       0.817  -0.010  -1.723  1.00  0.00           H  
HETATM   37  H14 UNL     1       0.830  -1.551  -1.229  1.00  0.00           H  
HETATM   38  H15 UNL     1       0.137  -2.597  -0.044  1.00  0.00           H  
HETATM   39  H16 UNL     1      -0.926  -4.704   0.308  1.00  0.00           H  
HETATM   40  H17 UNL     1      -3.365  -4.871   0.342  1.00  0.00           H  
HETATM   41  H18 UNL     1      -4.702  -2.803   0.002  1.00  0.00           H  
HETATM   42  H19 UNL     1      -3.963  -0.057  -1.423  1.00  0.00           H  
HETATM   43  H20 UNL     1      -4.966  -0.787  -0.136  1.00  0.00           H  
HETATM   44  H21 UNL     1      -4.530   1.321   0.644  1.00  0.00           H  
HETATM   45  H22 UNL     1      -3.455   0.260   1.590  1.00  0.00           H  
HETATM   46  H23 UNL     1      -3.709   3.196   0.503  1.00  0.00           H  
HETATM   47  H24 UNL     1      -2.485   5.533  -1.045  1.00  0.00           H  
HETATM   48  H25 UNL     1       0.133   4.004  -0.999  1.00  0.00           H  
HETATM   49  H26 UNL     1       0.610   1.612  -1.060  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    7   27
CONECT    3    4   28   29
CONECT    4    5    6
CONECT    5   30   31   32
CONECT    6   33   34   35
CONECT    7    8   36   37
CONECT    8    9   23
CONECT    9   10   10   14
CONECT   10   11   38
CONECT   11   12   12   39
CONECT   12   13   40
CONECT   13   14   14   41
CONECT   14   15
CONECT   15   16   42   43
CONECT   16   17   44   45
CONECT   17   18   18   23
CONECT   18   19   46
CONECT   19   20   21   21
CONECT   20   47
CONECT   21   22   48
CONECT   22   23   23   49
END

HMDB0245140
     RDKit          3D
11-[3-(Dimethylamino)-2-methylpropyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol
 49 51  0  0  0  0  0  0  0  0999 V2000
    1.6611   -1.0847    1.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993   -0.3351    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0861   -0.5350   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -0.0290    0.4551 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4286   -0.2370   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563    1.4070    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072   -0.5518   -0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7359   -0.3016   -0.4295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896   -1.4331   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9180   -2.6032   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5516   -3.8362    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9191   -3.8965    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195   -2.7486   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9934   -1.5252   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9443   -0.4297   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250    0.6824    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967    1.4894    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695    2.8281    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137    3.7532   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770    5.1159   -0.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5924    3.2781   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021    1.9131   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482    1.0281   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509   -0.6583    2.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269   -1.1851    1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183   -2.1321    1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661    0.7409    0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3017   -1.6043   -0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249    0.0288   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1894    0.1347    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5590   -1.3452   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986    0.2190   -1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3937    1.8956   -0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9656    1.8835    0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061    1.5281    1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8174   -0.0098   -1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303   -1.5510   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375   -2.5972   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9264   -4.7043    0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650   -4.8709    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7021   -2.8033    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630   -0.0569   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9657   -0.7867   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5296    1.3206    0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550    0.2601    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7090    3.1958    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850    5.5333   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334    4.0037   -0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095    1.6124   -1.0601 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
  4  6  1  0
  2  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
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23  8  1  0
 14  9  1  0
 23 17  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 18 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hydroxytrimipramine	HMDB

Chemical Formula

C₂₀H₂₆N₂O

Average Molecular Weight

310.441

Monoisotopic Molecular Weight

310.204513465

IUPAC Name

2-[3-(dimethylamino)-2-methylpropyl]-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-6-ol

Traditional Name

2-[3-(dimethylamino)-2-methylpropyl]-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-6-ol

CAS Registry Number

Not Available

SMILES

CC(CN(C)C)CN1C2=CC=CC=C2CCC2=C1C=CC(O)=C2

InChI Identifier

InChI=1S/C20H26N2O/c1-15(13-21(2)3)14-22-19-7-5-4-6-16(19)8-9-17-12-18(23)10-11-20(17)22/h4-7,10-12,15,23H,8-9,13-14H2,1-3H3

InChI Key

FQJSSUOYVSEYPF-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
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Tertiary amine
Tertiary aliphatic amine
Azacycle
Amine
Hydrocarbon derivative
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
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	4.04	ALOGPS
logP	4.24	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	10.54	ChemAxon
pKa (Strongest Basic)	9.39	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.71 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	97 m³·mol⁻¹	ChemAxon
Polarizability	36.3 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+H]+	173.226	30932474
DeepCCS	[M-H]-	170.868	30932474
DeepCCS	[M-2H]-	203.754	30932474
DeepCCS	[M+Na]+	179.319	30932474
AllCCS	[M+H]+	177.4	32859911
AllCCS	[M+H-H2O]+	174.4	32859911
AllCCS	[M+NH4]+	180.2	32859911
AllCCS	[M+Na]+	181.0	32859911
AllCCS	[M-H]-	180.7	32859911
AllCCS	[M+Na-2H]-	180.4	32859911
AllCCS	[M+HCOO]-	180.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
11-[3-(Dimethylamino)-2-methylpropyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol	CC(CN(C)C)CN1C2=CC=CC=C2CCC2=C1C=CC(O)=C2	3712.3	Standard polar	33892256
11-[3-(Dimethylamino)-2-methylpropyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol	CC(CN(C)C)CN1C2=CC=CC=C2CCC2=C1C=CC(O)=C2	2496.8	Standard non polar	33892256
11-[3-(Dimethylamino)-2-methylpropyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol	CC(CN(C)C)CN1C2=CC=CC=C2CCC2=C1C=CC(O)=C2	2528.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 11-[3-(Dimethylamino)-2-methylpropyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-7090000000-8cde63ee757284116d71	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-[3-(Dimethylamino)-2-methylpropyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-[3-(Dimethylamino)-2-methylpropyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-[3-(Dimethylamino)-2-methylpropyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - 11-[3-(Dimethylamino)-2-methylpropyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol 10V, Positive-QTOF	splash10-03di-0109000000-da6057a78cec2f776a7b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-[3-(Dimethylamino)-2-methylpropyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol 20V, Positive-QTOF	splash10-0nmi-9658000000-c3532f635862c75a7bef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-[3-(Dimethylamino)-2-methylpropyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol 40V, Positive-QTOF	splash10-0a4i-9030000000-ae912361605a791f571e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-[3-(Dimethylamino)-2-methylpropyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol 10V, Negative-QTOF	splash10-0a4i-0009000000-f3bf1e953548186901d4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-[3-(Dimethylamino)-2-methylpropyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol 20V, Negative-QTOF	splash10-0bt9-0069000000-18e9c9f5d91444c8a4ed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-[3-(Dimethylamino)-2-methylpropyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol 40V, Negative-QTOF	splash10-05fr-0190000000-f018c4bb095d579fb7a8	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

141133

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

160610

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 11-[3-(Dimethylamino)-2-methylpropyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol (HMDB0245140)

MOL for HMDB0245140 (11-[3-(Dimethylamino)-2-methylpropyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol)

3D MOL for HMDB0245140 (11-[3-(Dimethylamino)-2-methylpropyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol)

3D SDF for HMDB0245140 (11-[3-(Dimethylamino)-2-methylpropyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol)

3D-SDF for HMDB0245140 (11-[3-(Dimethylamino)-2-methylpropyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol)

PDB for HMDB0245140 (11-[3-(Dimethylamino)-2-methylpropyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol)

3D PDB for HMDB0245140 (11-[3-(Dimethylamino)-2-methylpropyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol)

SMILES for HMDB0245140 (11-[3-(Dimethylamino)-2-methylpropyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol)

INCHI for HMDB0245140 (11-[3-(Dimethylamino)-2-methylpropyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol)

Structure for HMDB0245140 (11-[3-(Dimethylamino)-2-methylpropyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol)

3D Structure for HMDB0245140 (11-[3-(Dimethylamino)-2-methylpropyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra