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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:26:42 UTC

Update Date

2021-09-26 22:51:55 UTC

HMDB ID

HMDB0244276

Secondary Accession Numbers

None

Metabolite Identification

Common Name

10,11-Dihydrocarbamazepine

Description

10,11-Dihydrocarbamazepine 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 10,11-Dihydrocarbamazepine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 10,11-dihydrocarbamazepine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 10,11-Dihydrocarbamazepine 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

HMDB0244276
     RDKit          3D
10,11-Dihydrocarbamazepine
 32 34  0  0  0  0  0  0  0  0999 V2000
   -0.4120    2.9859    1.2252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777    2.3199    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143    2.9662   -1.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1043    0.9046    0.0700 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589    0.5142    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034    1.5765    0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553    1.3058    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105    0.0071    0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185   -1.0583    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -0.8144    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9346   -2.0767    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753   -2.0804   -0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033   -1.2009   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452   -1.7958   -0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -1.0900   -0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6548    0.2283   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278    0.8416    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775    0.1144   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530    2.6143    2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302    3.1225   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    2.5670    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1094    2.1733    0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716   -0.1844    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601   -2.0439    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424   -2.8718   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198   -2.3828    1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2915   -1.7739   -1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277   -3.1021   -0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593   -2.8285   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6550   -1.5659   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5939    0.7640    0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410    1.8644    0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  4  1  0
 10  5  1  0
 18 13  1  0
  1 19  1  0
  3 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
M  END


  Mrv1652306031607212D          

 18 20  0  0  0  0            999 V2000
    6.1237   -0.0260    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
    5.9401   -0.8303    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
    5.5189    0.5352    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
    5.1517   -1.0735    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
    4.2162    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    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
    2.8768    0.2920    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
    3.0604   -0.5123    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
    3.0892   -2.1078    0.0000 N   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
    4.5181   -2.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  2  0  0  0  0
 12 10  1  0  0  0  0
 13  7  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 14 12  1  0  0  0  0
 16 15  2  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244276

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=N)N1C2=CC=CC=C2CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-8H,9-10H2,(H2,16,18)

> <INCHI_KEY>
PHNLCHMJDSSPDQ-UHFFFAOYSA-N

> <FORMULA>
C15H14N2O

> <MOLECULAR_WEIGHT>
238.29

> <EXACT_MASS>
238.110613079

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.598799797213594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboximidic acid

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
3.2880422852737556

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.333806317682536

> <JCHEM_PKA_STRONGEST_BASIC>
5.859243134153695

> <JCHEM_POLAR_SURFACE_AREA>
47.32000000000001

> <JCHEM_REFRACTIVITY>
82.00359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244276
     RDKit          3D
10,11-Dihydrocarbamazepine
 32 34  0  0  0  0  0  0  0  0999 V2000
   -0.4120    2.9859    1.2252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777    2.3199    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143    2.9662   -1.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1043    0.9046    0.0700 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589    0.5142    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034    1.5765    0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553    1.3058    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105    0.0071    0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185   -1.0583    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -0.8144    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9346   -2.0767    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753   -2.0804   -0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033   -1.2009   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452   -1.7958   -0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -1.0900   -0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6548    0.2283   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278    0.8416    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775    0.1144   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530    2.6143    2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302    3.1225   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    2.5670    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1094    2.1733    0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716   -0.1844    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601   -2.0439    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424   -2.8718   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198   -2.3828    1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2915   -1.7739   -1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277   -3.1021   -0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593   -2.8285   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6550   -1.5659   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5939    0.7640    0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410    1.8644    0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  4  1  0
 10  5  1  0
 18 13  1  0
  1 19  1  0
  3 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      11.431  -0.048   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.770  -0.048   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.088  -1.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.112  -1.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.302   0.999   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.898   0.999   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       4.584  -2.004   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.870   1.749   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.330   1.749   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.830   0.545   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.370   0.545   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.488  -0.956   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       7.100  -3.165   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       5.766  -3.935   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       7.100  -1.625   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       8.434  -3.935   0.000  0.00  0.00           O+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    1   11                                                       
CONECT    6    2   12                                                       
CONECT    7    3   13                                                       
CONECT    8    4   14                                                       
CONECT    9   10   11                                                       
CONECT   10    9   12                                                       
CONECT   11    5    9   13                                                  
CONECT   12    6   10   14                                                  
CONECT   13    7   11   17                                                  
CONECT   14    8   12   17                                                  
CONECT   15   16   17   18                                                  
CONECT   16   15                                                            
CONECT   17   13   14   15                                                  
CONECT   18   15                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0244276
HETATM    1  N1  UNL     1      -0.412   2.986   1.225  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.378   2.320   0.144  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.614   2.966  -1.061  1.00  0.00           O  
HETATM    4  N2  UNL     1      -0.104   0.905   0.070  1.00  0.00           N  
HETATM    5  C2  UNL     1       1.259   0.514   0.208  1.00  0.00           C  
HETATM    6  C3  UNL     1       2.103   1.576   0.294  1.00  0.00           C  
HETATM    7  C4  UNL     1       3.455   1.306   0.435  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.911   0.007   0.485  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.019  -1.058   0.394  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.670  -0.814   0.253  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.935  -2.077   0.175  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.175  -2.080  -0.838  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.303  -1.201  -0.531  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.545  -1.796  -0.670  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.699  -1.090  -0.417  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.655   0.228  -0.019  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.428   0.842   0.126  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.278   0.114  -0.133  1.00  0.00           C  
HETATM   19  H1  UNL     1      -0.253   2.614   2.173  1.00  0.00           H  
HETATM   20  H2  UNL     1      -1.530   3.123  -1.442  1.00  0.00           H  
HETATM   21  H3  UNL     1       1.705   2.567   0.250  1.00  0.00           H  
HETATM   22  H4  UNL     1       4.109   2.173   0.501  1.00  0.00           H  
HETATM   23  H5  UNL     1       4.972  -0.184   0.595  1.00  0.00           H  
HETATM   24  H6  UNL     1       3.460  -2.044   0.441  1.00  0.00           H  
HETATM   25  H7  UNL     1       1.642  -2.872  -0.137  1.00  0.00           H  
HETATM   26  H8  UNL     1       0.520  -2.383   1.168  1.00  0.00           H  
HETATM   27  H9  UNL     1       0.292  -1.774  -1.817  1.00  0.00           H  
HETATM   28  H10 UNL     1      -0.528  -3.102  -0.970  1.00  0.00           H  
HETATM   29  H11 UNL     1      -2.559  -2.828  -0.983  1.00  0.00           H  
HETATM   30  H12 UNL     1      -4.655  -1.566  -0.530  1.00  0.00           H  
HETATM   31  H13 UNL     1      -4.594   0.764   0.175  1.00  0.00           H  
HETATM   32  H14 UNL     1      -2.341   1.864   0.434  1.00  0.00           H  
CONECT    1    2    2   19
CONECT    2    3    4
CONECT    3   20
CONECT    4    5   18
CONECT    5    6    6   10
CONECT    6    7   21
CONECT    7    8    8   22
CONECT    8    9   23
CONECT    9   10   10   24
CONECT   10   11
CONECT   11   12   25   26
CONECT   12   13   27   28
CONECT   13   14   14   18
CONECT   14   15   29
CONECT   15   16   16   30
CONECT   16   17   31
CONECT   17   18   18   32
END

HMDB0244276
     RDKit          3D
10,11-Dihydrocarbamazepine
 32 34  0  0  0  0  0  0  0  0999 V2000
   -0.4120    2.9859    1.2252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777    2.3199    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143    2.9662   -1.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1043    0.9046    0.0700 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589    0.5142    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034    1.5765    0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553    1.3058    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105    0.0071    0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185   -1.0583    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -0.8144    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9346   -2.0767    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753   -2.0804   -0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033   -1.2009   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452   -1.7958   -0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -1.0900   -0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6548    0.2283   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278    0.8416    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775    0.1144   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530    2.6143    2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302    3.1225   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    2.5670    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1094    2.1733    0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716   -0.1844    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601   -2.0439    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424   -2.8718   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198   -2.3828    1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2915   -1.7739   -1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277   -3.1021   -0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593   -2.8285   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6550   -1.5659   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5939    0.7640    0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410    1.8644    0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  4  1  0
 10  5  1  0
 18 13  1  0
  1 19  1  0
  3 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Azatricyclo[9.4.0.0,]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboximidate	HMDB
2-Azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboximidate	HMDB

Chemical Formula

C₁₅H₁₄N₂O

Average Molecular Weight

238.29

Monoisotopic Molecular Weight

238.110613079

IUPAC Name

2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboximidic acid

Traditional Name

2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboximidic acid

CAS Registry Number

Not Available

SMILES

OC(=N)N1C2=CC=CC=C2CCC2=CC=CC=C12

InChI Identifier

InChI=1S/C15H14N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-8H,9-10H2,(H2,16,18)

InChI Key

PHNLCHMJDSSPDQ-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
Azepine
Benzenoid
Urea
Carbonic acid derivative
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	2.06	ALOGPS
logP	3.29	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	4.33	ChemAxon
pKa (Strongest Basic)	5.86	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	47.32 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	82 m³·mol⁻¹	ChemAxon
Polarizability	25.6 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	181.558	30932474
DeepCCS	[M+Na]+	156.651	30932474
AllCCS	[M+H]+	155.4	32859911
AllCCS	[M+H-H2O]+	151.7	32859911
AllCCS	[M+NH4]+	158.9	32859911
AllCCS	[M+Na]+	159.8	32859911
AllCCS	[M-H]-	155.8	32859911
AllCCS	[M+Na-2H]-	155.2	32859911
AllCCS	[M+HCOO]-	154.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
10,11-Dihydrocarbamazepine	OC(=N)N1C2=CC=CC=C2CCC2=CC=CC=C12	3707.5	Standard polar	33892256
10,11-Dihydrocarbamazepine	OC(=N)N1C2=CC=CC=C2CCC2=CC=CC=C12	2225.3	Standard non polar	33892256
10,11-Dihydrocarbamazepine	OC(=N)N1C2=CC=CC=C2CCC2=CC=CC=C12	2313.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
10,11-Dihydrocarbamazepine,2TMS,isomer #1	C[Si](C)(C)N=C(O[Si](C)(C)C)N1C2=CC=CC=C2CCC2=CC=CC=C21	2247.3	Semi standard non polar	33892256
10,11-Dihydrocarbamazepine,2TMS,isomer #1	C[Si](C)(C)N=C(O[Si](C)(C)C)N1C2=CC=CC=C2CCC2=CC=CC=C21	2256.8	Standard non polar	33892256
10,11-Dihydrocarbamazepine,2TMS,isomer #1	C[Si](C)(C)N=C(O[Si](C)(C)C)N1C2=CC=CC=C2CCC2=CC=CC=C21	2915.2	Standard polar	33892256
10,11-Dihydrocarbamazepine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N1C2=CC=CC=C2CCC2=CC=CC=C21	2671.6	Semi standard non polar	33892256
10,11-Dihydrocarbamazepine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N1C2=CC=CC=C2CCC2=CC=CC=C21	2738.5	Standard non polar	33892256
10,11-Dihydrocarbamazepine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N1C2=CC=CC=C2CCC2=CC=CC=C21	3072.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-Dihydrocarbamazepine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-1920000000-aa0c29ab653686f2972e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-Dihydrocarbamazepine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-Dihydrocarbamazepine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-Dihydrocarbamazepine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-Dihydrocarbamazepine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-Dihydrocarbamazepine GC-MS (TBDMS_1_2) - 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 - 10,11-Dihydrocarbamazepine 10V, Positive-QTOF	splash10-000i-0190000000-bd5a6350642d537e47f6	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Dihydrocarbamazepine 20V, Positive-QTOF	splash10-000b-0950000000-6db71e6a2afa2502690b	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Dihydrocarbamazepine 40V, Positive-QTOF	splash10-0007-2910000000-636bf0a886b36ad711a7	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Dihydrocarbamazepine 10V, Negative-QTOF	splash10-0006-8960000000-6dd023b854cb4db3bfd7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Dihydrocarbamazepine 20V, Negative-QTOF	splash10-0006-2900000000-fbc97732b1fc81ba5743	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Dihydrocarbamazepine 40V, Negative-QTOF	splash10-0006-9400000000-4478909ab7ce84b3f462	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Dihydrocarbamazepine 10V, Positive-QTOF	splash10-000i-0390000000-745a503bb6229dccef7b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Dihydrocarbamazepine 20V, Positive-QTOF	splash10-0002-0900000000-c067b4208baa836d488f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Dihydrocarbamazepine 40V, Positive-QTOF	splash10-0006-0900000000-027a250f4ddf9aab7796	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Dihydrocarbamazepine 10V, Negative-QTOF	splash10-000i-0090000000-37fc5dee6b8438a6bb28	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Dihydrocarbamazepine 20V, Negative-QTOF	splash10-0006-0900000000-c95fe03b52edfd4b6cc3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Dihydrocarbamazepine 40V, Negative-QTOF	splash10-0006-0900000000-28c79f166ecbcb8b405f	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

18028

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19099

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 10,11-Dihydrocarbamazepine (HMDB0244276)

MOL for HMDB0244276 (10,11-Dihydrocarbamazepine)

3D MOL for HMDB0244276 (10,11-Dihydrocarbamazepine)

3D SDF for HMDB0244276 (10,11-Dihydrocarbamazepine)

3D-SDF for HMDB0244276 (10,11-Dihydrocarbamazepine)

PDB for HMDB0244276 (10,11-Dihydrocarbamazepine)

3D PDB for HMDB0244276 (10,11-Dihydrocarbamazepine)

SMILES for HMDB0244276 (10,11-Dihydrocarbamazepine)

INCHI for HMDB0244276 (10,11-Dihydrocarbamazepine)

Structure for HMDB0244276 (10,11-Dihydrocarbamazepine)

3D Structure for HMDB0244276 (10,11-Dihydrocarbamazepine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra