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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:18:38 UTC

Update Date

2021-09-26 22:56:55 UTC

HMDB ID

HMDB0247303

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Neurogard

Description

1-methyl-16-azatetracyclo[7.6.1.0²,⁷.0¹⁰,¹⁵]hexadeca-2,4,6,10,12,14-hexaene belongs to the class of organic compounds known as dibenzocycloheptenes. Dibenzocycloheptenes are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring. Based on a literature review very few articles have been published on 1-methyl-16-azatetracyclo[7.6.1.0²,⁷.0¹⁰,¹⁵]hexadeca-2,4,6,10,12,14-hexaene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Neurogard is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Neurogard 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

HMDB0251504
     RDKit          3D
Dizocilpine
 32 35  0  0  0  0  0  0  0  0999 V2000
    0.1142    1.1371   -2.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0814    0.2131   -1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847   -1.1852   -1.5483 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979   -1.8253   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7190   -1.9013    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922   -0.7135    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -0.6496    1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115    0.4527    1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2009    1.4727    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0218    1.4158   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941    0.3111   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396   -0.9386    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021   -1.1568    1.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122   -0.0918    1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927    1.1788    0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    1.3623    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724    0.3242   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380    1.0010   -2.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661    2.1716   -1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525    0.8215   -2.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416   -1.3155   -2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599   -2.8644   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840   -2.8469    0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599   -1.9154    1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0910   -1.4774    1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5397    0.4974    1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8053    2.3519    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924    2.2137   -1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356   -2.1235    1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366   -0.2643    2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    1.9995    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    2.3452   -0.2921 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
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11  2  1  0
 17 12  1  0
 17  2  1  0
 11  6  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
M  END


  Mrv1533004241520032D          

 17 20  0  0  0  0            999 V2000
    1.4087    0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087    1.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5451    1.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287    1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239    2.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212    2.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962    2.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283    1.9949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818    2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065    2.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113    1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277    1.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    1.3976    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  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  1  0  0  0  0
  2 11  1  0  0  0  0
 10 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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247303

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12NC(CC3=CC=CC=C13)C1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3

> <INCHI_KEY>
LBOJYSIDWZQNJS-UHFFFAOYSA-N

> <FORMULA>
C16H15N

> <MOLECULAR_WEIGHT>
221.303

> <EXACT_MASS>
221.120449487

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.135597671393107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-16-azatetracyclo[7.6.1.0²,⁷.0¹⁰,¹⁵]hexadeca-2,4,6,10,12,14-hexaene

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
3.308574773666666

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.019234103373122

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
69.9624

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dizocilpine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0251504
     RDKit          3D
Dizocilpine
 32 35  0  0  0  0  0  0  0  0999 V2000
    0.1142    1.1371   -2.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0814    0.2131   -1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847   -1.1852   -1.5483 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979   -1.8253   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7190   -1.9013    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922   -0.7135    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -0.6496    1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115    0.4527    1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2009    1.4727    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0218    1.4158   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941    0.3111   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396   -0.9386    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021   -1.1568    1.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122   -0.0918    1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927    1.1788    0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    1.3623    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724    0.3242   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380    1.0010   -2.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661    2.1716   -1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525    0.8215   -2.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416   -1.3155   -2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599   -2.8644   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840   -2.8469    0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599   -1.9154    1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0910   -1.4774    1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5397    0.4974    1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8053    2.3519    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924    2.2137   -1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356   -2.1235    1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366   -0.2643    2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    1.9995    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    2.3452   -0.2921 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
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11  2  1  0
 17 12  1  0
 17  2  1  0
 11  6  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       2.630   0.401   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.630   1.941   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.017   2.609   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.146   1.561   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.618   2.015   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.960   3.517   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.831   4.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.360   4.110   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.400   5.314   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.860   5.314   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.666   3.724   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.899   4.110   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.572   4.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.701   3.517   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.358   2.015   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.113   1.561   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.242   2.609   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11   17                                             
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                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10    2                                                       
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    2   12                                                  
MASTER        0    0    0    0    0    0    0    0   17    0   40    0
END

COMPND    HMDB0247303
HETATM    1  C1  UNL     1      -0.035  -1.192  -2.259  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.003  -0.275  -1.064  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.005   1.099  -1.598  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.515   1.809  -0.449  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.556   1.869   0.612  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.460   0.700   0.603  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.591   0.667   1.432  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.435  -0.418   1.430  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.174  -1.486   0.611  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.051  -1.444  -0.206  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.197  -0.370  -0.218  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.602   0.927   0.015  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.775   1.196   0.706  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.649   0.192   1.057  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.307  -1.098   0.689  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.137  -1.382  -0.003  1.00  0.00           C  
HETATM   17  C16 UNL     1       1.276  -0.355  -0.343  1.00  0.00           C  
HETATM   18  H1  UNL     1       0.226  -2.215  -1.920  1.00  0.00           H  
HETATM   19  H2  UNL     1       0.689  -0.782  -2.998  1.00  0.00           H  
HETATM   20  H3  UNL     1      -1.037  -1.143  -2.697  1.00  0.00           H  
HETATM   21  H4  UNL     1      -0.940   1.390  -1.888  1.00  0.00           H  
HETATM   22  H5  UNL     1       0.882   2.828  -0.713  1.00  0.00           H  
HETATM   23  H6  UNL     1      -0.018   1.911   1.600  1.00  0.00           H  
HETATM   24  H7  UNL     1      -1.146   2.804   0.453  1.00  0.00           H  
HETATM   25  H8  UNL     1      -2.816   1.497   2.085  1.00  0.00           H  
HETATM   26  H9  UNL     1      -4.327  -0.463   2.072  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.841  -2.337   0.614  1.00  0.00           H  
HETATM   28  H11 UNL     1      -1.836  -2.270  -0.849  1.00  0.00           H  
HETATM   29  H12 UNL     1       2.968   2.218   0.954  1.00  0.00           H  
HETATM   30  H13 UNL     1       4.552   0.444   1.595  1.00  0.00           H  
HETATM   31  H14 UNL     1       3.959  -1.918   0.942  1.00  0.00           H  
HETATM   32  H15 UNL     1       1.913  -2.399  -0.267  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   11   17
CONECT    3    4   21
CONECT    4    5   12   22
CONECT    5    6   23   24
CONECT    6    7    7   11
CONECT    7    8   25
CONECT    8    9    9   26
CONECT    9   10   27
CONECT   10   11   11   28
CONECT   12   13   13   17
CONECT   13   14   29
CONECT   14   15   15   30
CONECT   15   16   31
CONECT   16   17   17   32
END

HMDB0251504
     RDKit          3D
Dizocilpine
 32 35  0  0  0  0  0  0  0  0999 V2000
    0.1142    1.1371   -2.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0814    0.2131   -1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847   -1.1852   -1.5483 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979   -1.8253   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7190   -1.9013    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922   -0.7135    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -0.6496    1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115    0.4527    1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2009    1.4727    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0218    1.4158   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941    0.3111   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396   -0.9386    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021   -1.1568    1.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122   -0.0918    1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927    1.1788    0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    1.3623    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724    0.3242   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380    1.0010   -2.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661    2.1716   -1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525    0.8215   -2.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416   -1.3155   -2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599   -2.8644   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840   -2.8469    0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599   -1.9154    1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0910   -1.4774    1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5397    0.4974    1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8053    2.3519    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924    2.2137   -1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356   -2.1235    1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366   -0.2643    2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    1.9995    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    2.3452   -0.2921 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
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11  2  1  0
 17 12  1  0
 17  2  1  0
 11  6  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dizocilpine	MeSH, HMDB
Dizocilpine maleate	MeSH, HMDB

Chemical Formula

C₁₆H₁₅N

Average Molecular Weight

221.303

Monoisotopic Molecular Weight

221.120449487

IUPAC Name

1-methyl-16-azatetracyclo[7.6.1.0²,⁷.0¹⁰,¹⁵]hexadeca-2,4,6,10,12,14-hexaene

Traditional Name

dizocilpine

CAS Registry Number

Not Available

SMILES

CC12NC(CC3=CC=CC=C13)C1=CC=CC=C21

InChI Identifier

InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3

InChI Key

LBOJYSIDWZQNJS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzocycloheptenes. Dibenzocycloheptenes are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Dibenzocycloheptenes

Sub Class

Not Available

Direct Parent

Dibenzocycloheptenes

Alternative Parents

Substituents

Dibenzocycloheptene
Tetrahydroisoquinoline
Isoindole or derivatives
Isoindoline
Aralkylamine
Azacycle
Organoheterocyclic compound
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
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	ALOGPS
logP	3.31	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	8.02	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	12.03 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	69.96 m³·mol⁻¹	ChemAxon
Polarizability	25.14 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]-	182.459	30932474
DeepCCS	[M+Na]+	157.731	30932474
AllCCS	[M+H]+	153.4	32859911
AllCCS	[M+H-H2O]+	149.6	32859911
AllCCS	[M+NH4]+	157.0	32859911
AllCCS	[M+Na]+	158.0	32859911
AllCCS	[M-H]-	155.7	32859911
AllCCS	[M+Na-2H]-	155.0	32859911
AllCCS	[M+HCOO]-	154.4	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Neurogard,1TMS,isomer #1	CC12C3=CC=CC=C3CC(C3=CC=CC=C31)N2[Si](C)(C)C	2068.5	Semi standard non polar	33892256
Neurogard,1TMS,isomer #1	CC12C3=CC=CC=C3CC(C3=CC=CC=C31)N2[Si](C)(C)C	2080.4	Standard non polar	33892256
Neurogard,1TMS,isomer #1	CC12C3=CC=CC=C3CC(C3=CC=CC=C31)N2[Si](C)(C)C	2331.0	Standard polar	33892256
Neurogard,1TBDMS,isomer #1	CC12C3=CC=CC=C3CC(C3=CC=CC=C31)N2[Si](C)(C)C(C)(C)C	2331.6	Semi standard non polar	33892256
Neurogard,1TBDMS,isomer #1	CC12C3=CC=CC=C3CC(C3=CC=CC=C31)N2[Si](C)(C)C(C)(C)C	2380.4	Standard non polar	33892256
Neurogard,1TBDMS,isomer #1	CC12C3=CC=CC=C3CC(C3=CC=CC=C31)N2[Si](C)(C)C(C)(C)C	2428.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Neurogard GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6r-0940000000-42088e5208df9ac4dde1	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neurogard GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neurogard 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 - Neurogard 10V, Positive-QTOF	splash10-00di-0090000000-e4f4caf62ad6ed3f21d9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neurogard 20V, Positive-QTOF	splash10-00di-0090000000-e4f4caf62ad6ed3f21d9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neurogard 40V, Positive-QTOF	splash10-006x-3940000000-f739ce72dda54577d505	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neurogard 10V, Negative-QTOF	splash10-00di-0090000000-c0182fe8c427e92dc87b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neurogard 20V, Negative-QTOF	splash10-00di-0090000000-c0182fe8c427e92dc87b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neurogard 40V, Negative-QTOF	splash10-00tf-4590000000-b1f92b998046119d93f7	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

1170

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1207

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 Neurogard (HMDB0247303)

MOL for HMDB0247303 (Neurogard)

3D MOL for HMDB0247303 (Neurogard)

3D SDF for HMDB0247303 (Neurogard)

3D-SDF for HMDB0247303 (Neurogard)

PDB for HMDB0247303 (Neurogard)

3D PDB for HMDB0247303 (Neurogard)

SMILES for HMDB0247303 (Neurogard)

INCHI for HMDB0247303 (Neurogard)

Structure for HMDB0247303 (Neurogard)

3D Structure for HMDB0247303 (Neurogard)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra