Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:16:10 UTC

Update Date

2021-09-26 23:02:51 UTC

HMDB ID

HMDB0251058

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Desmethylmianserin

Description

2,5-diazatetracyclo[13.4.0.0²,⁷.0⁸,¹³]nonadeca-1(19),8,10,12,15,17-hexaene 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 2,5-diazatetracyclo[13.4.0.0²,⁷.0⁸,¹³]nonadeca-1(19),8,10,12,15,17-hexaene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Desmethylmianserin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Desmethylmianserin 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

HMDB0251058
     RDKit          3D
Desmethylmianserin
 37 40  0  0  0  0  0  0  0  0999 V2000
    4.0576    0.9501   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692    2.1391   -0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    2.0998   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    0.9205    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341   -0.2442   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3888   -0.2281   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313   -1.6320    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334   -1.9702   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191   -3.2910   -0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602   -3.8078   -0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710   -3.0038   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1825   -1.6869   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9216   -1.1852    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043    0.1565    0.4932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588    0.5624    1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9321    1.6420    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344    2.6892    0.1331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606    2.2032   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0527    1.2597    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1332    0.9641   -0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229    3.0555   -0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349    3.0531   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639   -1.1508   -0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824   -2.3369   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930   -1.9015    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433   -3.9622   -0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062   -4.8196   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2546   -3.4093   -0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0347   -1.0364    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775    1.1820    2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8163   -0.1435    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7285    2.0753    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    1.3710   -0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397    3.0814    1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966    3.0374   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841    1.5787   -1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0820    1.7885    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  6  1  1  0
 13  8  1  0
 19 14  1  0
 19  4  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 15 30  1  0
 15 31  1  0
 16 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
M  END


  Mrv1652309112110162D          

 19 22  0  0  0  0            999 V2000
    3.3912    2.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787    1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    0.9370    0.0000 N   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
    4.6287    1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    2.3659    0.0000 N   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 C   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
  3 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251058

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CN2C(CN1)C1=CC=CC=C1CC1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-8,17-18H,9-12H2

> <INCHI_KEY>
ZBILSSSEXRZGKS-UHFFFAOYSA-N

> <FORMULA>
C17H18N2

> <MOLECULAR_WEIGHT>
250.345

> <EXACT_MASS>
250.146998588

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.5418376587852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-diazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(19),8,10,12,15,17-hexaene

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.4481497146666658

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.837799736804728

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
79.20400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-diazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(19),8,10,12,15,17-hexaene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0251058
     RDKit          3D
Desmethylmianserin
 37 40  0  0  0  0  0  0  0  0999 V2000
    4.0576    0.9501   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692    2.1391   -0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    2.0998   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    0.9205    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341   -0.2442   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3888   -0.2281   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313   -1.6320    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334   -1.9702   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191   -3.2910   -0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602   -3.8078   -0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710   -3.0038   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1825   -1.6869   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9216   -1.1852    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043    0.1565    0.4932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588    0.5624    1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9321    1.6420    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344    2.6892    0.1331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606    2.2032   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0527    1.2597    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1332    0.9641   -0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229    3.0555   -0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349    3.0531   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639   -1.1508   -0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824   -2.3369   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930   -1.9015    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433   -3.9622   -0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062   -4.8196   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2546   -3.4093   -0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0347   -1.0364    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775    1.1820    2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8163   -0.1435    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7285    2.0753    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    1.3710   -0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397    3.0814    1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966    3.0374   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841    1.5787   -1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0820    1.7885    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  6  1  1  0
 13  8  1  0
 19 14  1  0
 19  4  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 15 30  1  0
 15 31  1  0
 16 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  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   4.416   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.560   3.083   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       6.330   1.749   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       7.870   1.749   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.640   3.083   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       7.870   4.416   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       8.830   0.545   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.302   0.999   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.431  -0.048   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.088  -1.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.617  -2.004   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.488  -0.956   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.100  -1.625   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.713  -0.956   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.584  -2.004   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.112  -1.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.770  -0.048   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.898   0.999   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.370   0.545   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14    3                                                  
MASTER        0    0    0    0    0    0    0    0   19    0   44    0
END

COMPND    HMDB0251058
HETATM    1  C1  UNL     1       4.058   0.950  -0.507  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.369   2.139  -0.432  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.035   2.100  -0.149  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.310   0.920   0.072  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.034  -0.244  -0.011  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.389  -0.228  -0.297  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.631  -1.632   0.176  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.233  -1.970  -0.014  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.119  -3.291  -0.394  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.160  -3.808  -0.632  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.271  -3.004  -0.485  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.182  -1.687  -0.108  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.922  -1.185   0.124  1.00  0.00           C  
HETATM   14  N1  UNL     1      -1.004   0.156   0.493  1.00  0.00           N  
HETATM   15  C14 UNL     1      -2.259   0.562   1.116  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.932   1.642   0.328  1.00  0.00           C  
HETATM   17  N2  UNL     1      -1.934   2.689   0.133  1.00  0.00           N  
HETATM   18  C16 UNL     1      -0.761   2.203  -0.604  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.053   1.260   0.340  1.00  0.00           C  
HETATM   20  H1  UNL     1       5.133   0.964  -0.735  1.00  0.00           H  
HETATM   21  H2  UNL     1       3.923   3.055  -0.602  1.00  0.00           H  
HETATM   22  H3  UNL     1       1.535   3.053  -0.086  1.00  0.00           H  
HETATM   23  H4  UNL     1       3.964  -1.151  -0.364  1.00  0.00           H  
HETATM   24  H5  UNL     1       2.282  -2.337  -0.422  1.00  0.00           H  
HETATM   25  H6  UNL     1       1.893  -1.901   1.244  1.00  0.00           H  
HETATM   26  H7  UNL     1       0.943  -3.962  -0.524  1.00  0.00           H  
HETATM   27  H8  UNL     1      -1.306  -4.820  -0.927  1.00  0.00           H  
HETATM   28  H9  UNL     1      -3.255  -3.409  -0.670  1.00  0.00           H  
HETATM   29  H10 UNL     1      -3.035  -1.036   0.006  1.00  0.00           H  
HETATM   30  H11 UNL     1      -1.878   1.182   2.008  1.00  0.00           H  
HETATM   31  H12 UNL     1      -2.816  -0.144   1.684  1.00  0.00           H  
HETATM   32  H13 UNL     1      -3.729   2.075   0.930  1.00  0.00           H  
HETATM   33  H14 UNL     1      -3.254   1.371  -0.679  1.00  0.00           H  
HETATM   34  H15 UNL     1      -1.640   3.081   1.066  1.00  0.00           H  
HETATM   35  H16 UNL     1      -0.197   3.037  -0.978  1.00  0.00           H  
HETATM   36  H17 UNL     1      -1.184   1.579  -1.444  1.00  0.00           H  
HETATM   37  H18 UNL     1      -0.082   1.788   1.344  1.00  0.00           H  
CONECT    1    2    2    6   20
CONECT    2    3   21
CONECT    3    4    4   22
CONECT    4    5   19
CONECT    5    6    6    7
CONECT    6   23
CONECT    7    8   24   25
CONECT    8    9    9   13
CONECT    9   10   26
CONECT   10   11   11   27
CONECT   11   12   28
CONECT   12   13   13   29
CONECT   13   14
CONECT   14   15   19
CONECT   15   16   30   31
CONECT   16   17   32   33
CONECT   17   18   34
CONECT   18   19   35   36
CONECT   19   37
END

HMDB0251058
     RDKit          3D
Desmethylmianserin
 37 40  0  0  0  0  0  0  0  0999 V2000
    4.0576    0.9501   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692    2.1391   -0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    2.0998   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    0.9205    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341   -0.2442   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3888   -0.2281   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313   -1.6320    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334   -1.9702   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191   -3.2910   -0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602   -3.8078   -0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710   -3.0038   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1825   -1.6869   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9216   -1.1852    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043    0.1565    0.4932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588    0.5624    1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9321    1.6420    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344    2.6892    0.1331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606    2.2032   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0527    1.2597    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1332    0.9641   -0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229    3.0555   -0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349    3.0531   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639   -1.1508   -0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824   -2.3369   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930   -1.9015    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433   -3.9622   -0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062   -4.8196   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2546   -3.4093   -0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0347   -1.0364    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775    1.1820    2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8163   -0.1435    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7285    2.0753    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    1.3710   -0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397    3.0814    1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966    3.0374   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841    1.5787   -1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0820    1.7885    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  6  1  1  0
 13  8  1  0
 19 14  1  0
 19  4  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 15 30  1  0
 15 31  1  0
 16 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2,3,4,10,14b-Hexahydrodibenzo(c,F)pyrazino(1,2-a)azepine	MeSH
Org OH 46	MeSH
Org OH-46	MeSH
Org OH46	MeSH
N-Desmethylmianserin	MeSH

Chemical Formula

C₁₇H₁₈N₂

Average Molecular Weight

250.345

Monoisotopic Molecular Weight

250.146998588

IUPAC Name

2,5-diazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(19),8,10,12,15,17-hexaene

Traditional Name

2,5-diazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(19),8,10,12,15,17-hexaene

CAS Registry Number

Not Available

SMILES

C1CN2C(CN1)C1=CC=CC=C1CC1=CC=CC=C21

InChI Identifier

InChI=1S/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-8,17-18H,9-12H2

InChI Key

ZBILSSSEXRZGKS-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
Piperazino-azepine
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Azepine
Aralkylamine
1,4-diazinane
Piperazine
Benzenoid
Tertiary amine
Secondary amine
Secondary aliphatic amine
Azacycle
Hydrocarbon derivative
Organonitrogen compound
Organopnictogen compound
Amine
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	2.96	ALOGPS
logP	3.45	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	8.84	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	15.27 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	79.2 m³·mol⁻¹	ChemAxon
Polarizability	28.54 Å³	ChemAxon
Number of Rings	4	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]-	186.367	30932474
DeepCCS	[M+Na]+	161.924	30932474
AllCCS	[M+H]+	159.4	32859911
AllCCS	[M+H-H2O]+	155.4	32859911
AllCCS	[M+NH4]+	163.0	32859911
AllCCS	[M+Na]+	164.0	32859911
AllCCS	[M-H]-	166.9	32859911
AllCCS	[M+Na-2H]-	166.1	32859911
AllCCS	[M+HCOO]-	165.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Desmethylmianserin	C1CN2C(CN1)C1=CC=CC=C1CC1=CC=CC=C21	3351.2	Standard polar	33892256
Desmethylmianserin	C1CN2C(CN1)C1=CC=CC=C1CC1=CC=CC=C21	2194.0	Standard non polar	33892256
Desmethylmianserin	C1CN2C(CN1)C1=CC=CC=C1CC1=CC=CC=C21	2235.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Desmethylmianserin,1TMS,isomer #1	C[Si](C)(C)N1CCN2C3=CC=CC=C3CC3=CC=CC=C3C2C1	2415.7	Semi standard non polar	33892256
Desmethylmianserin,1TMS,isomer #1	C[Si](C)(C)N1CCN2C3=CC=CC=C3CC3=CC=CC=C3C2C1	2522.6	Standard non polar	33892256
Desmethylmianserin,1TMS,isomer #1	C[Si](C)(C)N1CCN2C3=CC=CC=C3CC3=CC=CC=C3C2C1	3015.7	Standard polar	33892256
Desmethylmianserin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN2C3=CC=CC=C3CC3=CC=CC=C3C2C1	2643.9	Semi standard non polar	33892256
Desmethylmianserin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN2C3=CC=CC=C3CC3=CC=CC=C3C2C1	2743.2	Standard non polar	33892256
Desmethylmianserin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCN2C3=CC=CC=C3CC3=CC=CC=C3C2C1	3184.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Desmethylmianserin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0490000000-e28014736991ea5a3b37	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desmethylmianserin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desmethylmianserin 15V, Positive-QTOF	splash10-0udi-0090000000-76cca791262589fed320	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desmethylmianserin 90V, Positive-QTOF	splash10-00kf-3900000000-5838b9596fe245696e68	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desmethylmianserin 50V, Positive-QTOF	splash10-00kf-0910000000-74b6b85f6b2dcdb351a7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desmethylmianserin 30V, Positive-QTOF	splash10-0udi-0190000000-3601fee35a3744293b14	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desmethylmianserin 45V, Positive-QTOF	splash10-0pb9-0690000000-49e7c0315c5512024096	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desmethylmianserin 40V, Positive-QTOF	splash10-052f-0930000000-6624732b937eb341c857	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desmethylmianserin 30V, Positive-QTOF	splash10-0a4i-0590000000-7114bcd5f1470a4093c8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desmethylmianserin 40V, Positive-QTOF	splash10-05nf-0930000000-ce53bed441f8eeeae415	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desmethylmianserin 50V, Positive-QTOF	splash10-00kf-0910000000-45257bcbf567c96669b3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desmethylmianserin 10V, Positive-QTOF	splash10-0udi-0090000000-8ff3ce27a41f226823a3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desmethylmianserin 30V, Positive-QTOF	splash10-0a4i-0690000000-871d300606ec5a266928	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desmethylmianserin 50V, Positive-QTOF	splash10-00kf-0910000000-b786c30e20dc5c5a733d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desmethylmianserin 20V, Positive-QTOF	splash10-0udi-0190000000-2d677992f3049b432caf	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desmethylmianserin 20V, Positive-QTOF	splash10-0udi-0190000000-fa605e690bb6ef1c42c9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desmethylmianserin 10V, Positive-QTOF	splash10-0udi-0090000000-573c6a35083405c49493	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desmethylmianserin 30V, Positive-QTOF	splash10-0a4i-0590000000-e61a6a408973f386c53d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desmethylmianserin 40V, Positive-QTOF	splash10-052f-0930000000-0b028ff79917d227b932	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desmethylmianserin 20V, Positive-QTOF	splash10-0udi-0190000000-9774368f4049860d45ac	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desmethylmianserin 40V, Positive-QTOF	splash10-05nf-0930000000-63a95778c871e868e130	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desmethylmianserin 75V, Positive-QTOF	splash10-05u6-2910000000-6d27c08e5f5d03391cfd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Desmethylmianserin 60V, Positive-QTOF	splash10-0a4i-1940000000-6de6a1b3904721b02200	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desmethylmianserin 10V, Positive-QTOF	splash10-0udi-0090000000-9d30e360378612e69500	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desmethylmianserin 20V, Positive-QTOF	splash10-0udi-0090000000-9d30e360378612e69500	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desmethylmianserin 40V, Positive-QTOF	splash10-0a4l-2490000000-a059f2bd6cb1ef1c21ce	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desmethylmianserin 10V, Negative-QTOF	splash10-0002-0090000000-f198872ec44de2fdc2e7	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

103070

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Desmethylmianserin (HMDB0251058)

MOL for HMDB0251058 (Desmethylmianserin)

3D MOL for HMDB0251058 (Desmethylmianserin)

3D SDF for HMDB0251058 (Desmethylmianserin)

3D-SDF for HMDB0251058 (Desmethylmianserin)

PDB for HMDB0251058 (Desmethylmianserin)

3D PDB for HMDB0251058 (Desmethylmianserin)

SMILES for HMDB0251058 (Desmethylmianserin)

INCHI for HMDB0251058 (Desmethylmianserin)

Structure for HMDB0251058 (Desmethylmianserin)

3D Structure for HMDB0251058 (Desmethylmianserin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra