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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-15 16:56:51 UTC

Update Date

2021-09-14 15:39:04 UTC

HMDB ID

HMDB0060568

Secondary Accession Numbers

HMDB0060674
HMDB60568
HMDB60674

Metabolite Identification

Common Name

10,11-Dihydroxycarbamazepine

Description

10,11-Dihydroxycarbamazepine, also called carbamazepine diol, is a metabolite of both carbamazepine and oxcarbazepine. Carbamazepine (CBZ) is an anticonvulsant and mood-stabilizing drug used primarily in the treatment of epilepsy and bipolar disorder, as well as trigeminal neuralgia. Oxcarbazepine is an anticonvulsant and mood-stabilizing drug, used primarily in the treatment of epilepsy. It is also used to treat anxiety and mood disorders, and benign motor tics. (Wikipedia)

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0060568
     RDKit          3D
10,11-Dihydroxycarbamazepine
 34 36  0  0  0  0  0  0  0  0999 V2000
    0.6265    3.4419    0.5615 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397    2.5665   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611    3.0072   -1.6356 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833    1.1875   -0.0776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834    0.7372   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787    1.7958    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4308    1.5425    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9343    0.2607   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624   -0.8012   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899   -0.5434   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746   -1.7761   -0.2992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6337   -2.9174   -0.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   -1.8896    0.7555 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7129   -3.1994    0.6544 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3380   -0.9740    0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5758   -1.5648    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587   -0.8829    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6881    0.4474    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667    1.0990   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432    0.3745    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886    3.2965    1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671    2.5807   -2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473    2.7844    0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182    2.3746    0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0189    0.0852    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967   -1.8289   -0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237   -1.7015   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535   -3.4068   -1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2019   -1.7753    1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637   -3.4387   -0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5821   -2.6222    0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7295   -1.3891    0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6034    0.9977   -0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    2.1320   -0.3683 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
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  4  1  0
 10  5  1  0
 20 15  1  0
  1 21  1  0
  3 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 11 27  1  6
 12 28  1  0
 13 29  1  1
 14 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
M  END


  Mrv0541 06151309562D          

 20 22  0  0  0  0            999 V2000
    6.1237    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    1.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    1.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -0.1120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3912   -0.1120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8037    2.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    2.9328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    1.6953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332   -0.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    2.9328    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
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 15  1  0  0  0  0
 13 18  1  6  0  0  0
 14 19  1  1  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060568

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1[C@@H](O)C2=CC=CC=C2N(C(O)=N)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1

> <INCHI_KEY>
PRGQOPPDPVELEG-KBPBESRZSA-N

> <FORMULA>
C15H14N2O3

> <MOLECULAR_WEIGHT>
270.2833

> <EXACT_MASS>
270.100442324

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
27.49846531913242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9S,10S)-9,10-dihydroxy-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboximidic acid

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
1.7898822893333335

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.97825178572089

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.241233289155684

> <JCHEM_PKA_STRONGEST_BASIC>
3.857998631994187

> <JCHEM_POLAR_SURFACE_AREA>
87.78000000000002

> <JCHEM_REFRACTIVITY>
84.72659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9S,10S)-9,10-dihydroxy-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060568
     RDKit          3D
10,11-Dihydroxycarbamazepine
 34 36  0  0  0  0  0  0  0  0999 V2000
    0.6265    3.4419    0.5615 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397    2.5665   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611    3.0072   -1.6356 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833    1.1875   -0.0776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834    0.7372   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787    1.7958    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4308    1.5425    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9343    0.2607   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624   -0.8012   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899   -0.5434   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746   -1.7761   -0.2992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6337   -2.9174   -0.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   -1.8896    0.7555 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7129   -3.1994    0.6544 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3380   -0.9740    0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5758   -1.5648    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587   -0.8829    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6881    0.4474    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667    1.0990   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432    0.3745    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886    3.2965    1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671    2.5807   -2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473    2.7844    0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182    2.3746    0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0189    0.0852    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967   -1.8289   -0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237   -1.7015   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535   -3.4068   -1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2019   -1.7753    1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637   -3.4387   -0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5821   -2.6222    0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7295   -1.3891    0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6034    0.9977   -0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    2.1320   -0.3683 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
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  4  1  0
 10  5  1  0
 20 15  1  0
  1 21  1  0
  3 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 11 27  1  6
 12 28  1  0
 13 29  1  1
 14 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
M  END

HEADER    PROTEIN                                 15-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUN-13         0                                  
HETATM    1  C   UNK     0      11.431   1.589   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.770   1.589   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.088   3.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.112   3.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.302   0.541   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.898   0.541   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.617   3.544   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.584   3.544   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.830   0.995   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.370   0.995   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.488   2.496   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.713   2.496   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.870  -0.209   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.330  -0.209   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.100   4.705   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       5.767   5.475   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       7.100   3.165   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       8.538  -1.597   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.662  -1.597   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.434   5.475   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    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   11                                                       
CONECT    8    4   12                                                       
CONECT    9    5   11   13                                                  
CONECT   10    6   12   14                                                  
CONECT   11    7    9   17                                                  
CONECT   12    8   10   17                                                  
CONECT   13    9   14   18                                                  
CONECT   14   10   13   19                                                  
CONECT   15   16   17   20                                                  
CONECT   16   15                                                            
CONECT   17   11   12   15                                                  
CONECT   18   13                                                            
CONECT   19   14                                                            
CONECT   20   15                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0060568
HETATM    1  N1  UNL     1       0.627   3.442   0.562  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.340   2.567  -0.313  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.161   3.007  -1.636  1.00  0.00           O  
HETATM    4  N2  UNL     1       0.183   1.187  -0.078  1.00  0.00           N  
HETATM    5  C2  UNL     1      -1.183   0.737  -0.067  1.00  0.00           C  
HETATM    6  C3  UNL     1      -2.079   1.796   0.058  1.00  0.00           C  
HETATM    7  C4  UNL     1      -3.431   1.542   0.086  1.00  0.00           C  
HETATM    8  C5  UNL     1      -3.934   0.261  -0.008  1.00  0.00           C  
HETATM    9  C6  UNL     1      -3.062  -0.801  -0.133  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.690  -0.543  -0.161  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.875  -1.776  -0.299  1.00  0.00           C  
HETATM   12  O2  UNL     1      -1.634  -2.917  -0.362  1.00  0.00           O  
HETATM   13  C9  UNL     1       0.206  -1.890   0.755  1.00  0.00           C  
HETATM   14  O3  UNL     1       0.713  -3.199   0.654  1.00  0.00           O  
HETATM   15  C10 UNL     1       1.338  -0.974   0.490  1.00  0.00           C  
HETATM   16  C11 UNL     1       2.576  -1.565   0.631  1.00  0.00           C  
HETATM   17  C12 UNL     1       3.759  -0.883   0.428  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.688   0.447   0.068  1.00  0.00           C  
HETATM   19  C14 UNL     1       2.467   1.099  -0.089  1.00  0.00           C  
HETATM   20  C15 UNL     1       1.343   0.375   0.124  1.00  0.00           C  
HETATM   21  H1  UNL     1       0.789   3.297   1.561  1.00  0.00           H  
HETATM   22  H2  UNL     1       0.767   2.581  -2.347  1.00  0.00           H  
HETATM   23  H3  UNL     1      -1.647   2.784   0.129  1.00  0.00           H  
HETATM   24  H4  UNL     1      -4.118   2.375   0.184  1.00  0.00           H  
HETATM   25  H5  UNL     1      -5.019   0.085   0.017  1.00  0.00           H  
HETATM   26  H6  UNL     1      -3.397  -1.829  -0.210  1.00  0.00           H  
HETATM   27  H7  UNL     1      -0.324  -1.702  -1.283  1.00  0.00           H  
HETATM   28  H8  UNL     1      -1.553  -3.407  -1.235  1.00  0.00           H  
HETATM   29  H9  UNL     1      -0.202  -1.775   1.782  1.00  0.00           H  
HETATM   30  H10 UNL     1       0.864  -3.439  -0.313  1.00  0.00           H  
HETATM   31  H11 UNL     1       2.582  -2.622   0.917  1.00  0.00           H  
HETATM   32  H12 UNL     1       4.730  -1.389   0.550  1.00  0.00           H  
HETATM   33  H13 UNL     1       4.603   0.998  -0.095  1.00  0.00           H  
HETATM   34  H14 UNL     1       2.414   2.132  -0.368  1.00  0.00           H  
CONECT    1    2    2   21
CONECT    2    3    4
CONECT    3   22
CONECT    4    5   20
CONECT    5    6    6   10
CONECT    6    7   23
CONECT    7    8    8   24
CONECT    8    9   25
CONECT    9   10   10   26
CONECT   10   11
CONECT   11   12   13   27
CONECT   12   28
CONECT   13   14   15   29
CONECT   14   30
CONECT   15   16   16   20
CONECT   16   17   31
CONECT   17   18   18   32
CONECT   18   19   33
CONECT   19   20   20   34
END

HMDB0060568
     RDKit          3D
10,11-Dihydroxycarbamazepine
 34 36  0  0  0  0  0  0  0  0999 V2000
    0.6265    3.4419    0.5615 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397    2.5665   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611    3.0072   -1.6356 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833    1.1875   -0.0776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834    0.7372   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787    1.7958    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4308    1.5425    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9343    0.2607   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624   -0.8012   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899   -0.5434   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746   -1.7761   -0.2992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6337   -2.9174   -0.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   -1.8896    0.7555 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7129   -3.1994    0.6544 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3380   -0.9740    0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5758   -1.5648    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587   -0.8829    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6881    0.4474    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667    1.0990   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432    0.3745    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886    3.2965    1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671    2.5807   -2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473    2.7844    0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182    2.3746    0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0189    0.0852    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967   -1.8289   -0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237   -1.7015   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535   -3.4068   -1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2019   -1.7753    1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637   -3.4387   -0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5821   -2.6222    0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7295   -1.3891    0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6034    0.9977   -0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    2.1320   -0.3683 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
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  4  1  0
 10  5  1  0
 20 15  1  0
  1 21  1  0
  3 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 11 27  1  6
 12 28  1  0
 13 29  1  1
 14 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-(S,S)-trans-10,11-Dihydro-10,11-dihydroxy-5H-dibenzo[b,F]azepine-5-carboxamide	ChEBI
10,11-Dihydro-10,11-dihydroxy-5H-dibenzazepine-5-carboxamide, (cis)-isomer	HMDB
10,11-Dihydroxy-10,11-dihydrocarbamazepine	HMDB
10,11-Dihydro-10,11-dihydroxy-5H-dibenzazepine-5-carboxamide, (10S,trans)-isomer	HMDB
10,11-Dihydro-10,11-dihydroxy-5H-dibenzazepine-5-carboxamide, (trans)-isomer	HMDB
10,11-Dihydro-10,11-dihydroxy-5H-dibenzazepine-5-carboxamide, (trans-(+-))-isomer	HMDB
10,11-Dihydro-10,11-dihydroxycarbamazepine	HMDB
Carbazepine 10,11-diol	HMDB
CBZ-Diol	HMDB
10,11-Dihydro-10,11-dihydroxy-5H-dibenzazepine-5-carboxamide	HMDB
10,11-Dihydro-10,11-transdihydroxycarbamazepine	HMDB
CBZD	HMDB
Carbamazepine-10,11-diol	HMDB
Carbamazepine-10,11-transdiol	HMDB

Chemical Formula

C₁₅H₁₄N₂O₃

Average Molecular Weight

270.2833

Monoisotopic Molecular Weight

270.100442324

IUPAC Name

(9S,10S)-9,10-dihydroxy-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboximidic acid

Traditional Name

(9S,10S)-9,10-dihydroxy-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboximidic acid

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@@H](O)C2=CC=CC=C2N(C(O)=N)C2=CC=CC=C12

InChI Identifier

InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1

InChI Key

PRGQOPPDPVELEG-KBPBESRZSA-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
1,2-diol
Isourea
Secondary alcohol
Carboximidic acid derivative
Azacycle
Organonitrogen compound
Hydrocarbon derivative
Imine
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

10,11-trans-dihydroxy-10,11-dihydrocarbamazepine (CHEBI:83815 )

Ontology

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
Water Solubility	0.3 g/L	ALOGPS
logP	0.64	ALOGPS
logP	1.79	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	8.24	ChemAxon
pKa (Strongest Basic)	3.86	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	87.78 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	84.73 m³·mol⁻¹	ChemAxon
Polarizability	27.5 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
DarkChem	[M+H]+	160.345	31661259
DarkChem	[M-H]-	156.488	31661259
DeepCCS	[M-2H]-	193.035	30932474
DeepCCS	[M+Na]+	168.196	30932474
AllCCS	[M+H]+	163.0	32859911
AllCCS	[M+H-H2O]+	159.2	32859911
AllCCS	[M+NH4]+	166.6	32859911
AllCCS	[M+Na]+	167.6	32859911
AllCCS	[M-H]-	163.6	32859911
AllCCS	[M+Na-2H]-	163.0	32859911
AllCCS	[M+HCOO]-	162.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm √ó 2.1 mm; 1.7 Œºmparticle diameter). Predicted by Afia on May 17, 2022.	2.65 minutes	32390414
Predicted by Siyang on May 30, 2022	10.3976 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.48 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1451.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	241.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	115.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	171.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	57.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	271.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	407.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	220.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	700.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	219.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1169.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	213.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	241.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	322.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	208.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	78.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
10,11-Dihydroxycarbamazepine	O[C@@H]1[C@@H](O)C2=CC=CC=C2N(C(O)=N)C2=CC=CC=C12	4116.4	Standard polar	33892256
10,11-Dihydroxycarbamazepine	O[C@@H]1[C@@H](O)C2=CC=CC=C2N(C(O)=N)C2=CC=CC=C12	2662.2	Standard non polar	33892256
10,11-Dihydroxycarbamazepine	O[C@@H]1[C@@H](O)C2=CC=CC=C2N(C(O)=N)C2=CC=CC=C12	2701.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
10,11-Dihydroxycarbamazepine,1TMS,isomer #1	C[Si](C)(C)O[C@H]1C2=CC=CC=C2N(C(=N)O)C2=CC=CC=C2[C@@H]1O	2453.4	Semi standard non polar	33892256
10,11-Dihydroxycarbamazepine,1TMS,isomer #2	C[Si](C)(C)OC(=N)N1C2=CC=CC=C2[C@H](O)[C@@H](O)C2=CC=CC=C21	2413.7	Semi standard non polar	33892256
10,11-Dihydroxycarbamazepine,1TMS,isomer #3	C[Si](C)(C)N=C(O)N1C2=CC=CC=C2[C@H](O)[C@@H](O)C2=CC=CC=C21	2417.1	Semi standard non polar	33892256
10,11-Dihydroxycarbamazepine,2TMS,isomer #1	C[Si](C)(C)OC(=N)N1C2=CC=CC=C2[C@H](O)[C@@H](O[Si](C)(C)C)C2=CC=CC=C21	2416.9	Semi standard non polar	33892256
10,11-Dihydroxycarbamazepine,2TMS,isomer #2	C[Si](C)(C)O[C@H]1C2=CC=CC=C2N(C(=N)O)C2=CC=CC=C2[C@@H]1O[Si](C)(C)C	2461.0	Semi standard non polar	33892256
10,11-Dihydroxycarbamazepine,2TMS,isomer #3	C[Si](C)(C)N=C(O)N1C2=CC=CC=C2[C@H](O)[C@@H](O[Si](C)(C)C)C2=CC=CC=C21	2401.2	Semi standard non polar	33892256
10,11-Dihydroxycarbamazepine,2TMS,isomer #4	C[Si](C)(C)N=C(O[Si](C)(C)C)N1C2=CC=CC=C2[C@H](O)[C@@H](O)C2=CC=CC=C21	2399.1	Semi standard non polar	33892256
10,11-Dihydroxycarbamazepine,3TMS,isomer #1	C[Si](C)(C)OC(=N)N1C2=CC=CC=C2[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2=CC=CC=C21	2476.8	Semi standard non polar	33892256
10,11-Dihydroxycarbamazepine,3TMS,isomer #2	C[Si](C)(C)N=C(O[Si](C)(C)C)N1C2=CC=CC=C2[C@H](O)[C@@H](O[Si](C)(C)C)C2=CC=CC=C21	2441.1	Semi standard non polar	33892256
10,11-Dihydroxycarbamazepine,3TMS,isomer #3	C[Si](C)(C)N=C(O)N1C2=CC=CC=C2[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2=CC=CC=C21	2422.1	Semi standard non polar	33892256
10,11-Dihydroxycarbamazepine,4TMS,isomer #1	C[Si](C)(C)N=C(O[Si](C)(C)C)N1C2=CC=CC=C2[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2=CC=CC=C21	2506.6	Semi standard non polar	33892256
10,11-Dihydroxycarbamazepine,4TMS,isomer #1	C[Si](C)(C)N=C(O[Si](C)(C)C)N1C2=CC=CC=C2[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2=CC=CC=C21	2463.3	Standard non polar	33892256
10,11-Dihydroxycarbamazepine,4TMS,isomer #1	C[Si](C)(C)N=C(O[Si](C)(C)C)N1C2=CC=CC=C2[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2=CC=CC=C21	2906.5	Standard polar	33892256
10,11-Dihydroxycarbamazepine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C2=CC=CC=C2N(C(=N)O)C2=CC=CC=C2[C@@H]1O	2670.1	Semi standard non polar	33892256
10,11-Dihydroxycarbamazepine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=N)N1C2=CC=CC=C2[C@H](O)[C@@H](O)C2=CC=CC=C21	2629.6	Semi standard non polar	33892256
10,11-Dihydroxycarbamazepine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(O)N1C2=CC=CC=C2[C@H](O)[C@@H](O)C2=CC=CC=C21	2706.0	Semi standard non polar	33892256
10,11-Dihydroxycarbamazepine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=N)N1C2=CC=CC=C2[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	2770.6	Semi standard non polar	33892256
10,11-Dihydroxycarbamazepine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C2=CC=CC=C2N(C(=N)O)C2=CC=CC=C2[C@@H]1O[Si](C)(C)C(C)(C)C	2840.8	Semi standard non polar	33892256
10,11-Dihydroxycarbamazepine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(O)N1C2=CC=CC=C2[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	2807.8	Semi standard non polar	33892256
10,11-Dihydroxycarbamazepine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N1C2=CC=CC=C2[C@H](O)[C@@H](O)C2=CC=CC=C21	2817.7	Semi standard non polar	33892256
10,11-Dihydroxycarbamazepine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=N)N1C2=CC=CC=C2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	2978.0	Semi standard non polar	33892256
10,11-Dihydroxycarbamazepine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N1C2=CC=CC=C2[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	2983.5	Semi standard non polar	33892256
10,11-Dihydroxycarbamazepine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(O)N1C2=CC=CC=C2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	2986.2	Semi standard non polar	33892256
10,11-Dihydroxycarbamazepine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N1C2=CC=CC=C2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	3172.1	Semi standard non polar	33892256
10,11-Dihydroxycarbamazepine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N1C2=CC=CC=C2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	3218.8	Standard non polar	33892256
10,11-Dihydroxycarbamazepine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N1C2=CC=CC=C2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	3257.7	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-Dihydroxycarbamazepine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0920000000-eb6cb3a799bd4e70259e	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-Dihydroxycarbamazepine GC-MS (3 TMS) - 70eV, Positive	splash10-00di-5139500000-4a965c4fd4ff46c9d08d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10,11-Dihydroxycarbamazepine 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 - 10,11-Dihydroxycarbamazepine LC-ESI-QTOF , positive-QTOF	splash10-0udi-0090000000-582fa58dfe799f555f7d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 10,11-Dihydroxycarbamazepine LC-ESI-QTOF , positive-QTOF	splash10-01q9-0690000000-ea921c1070d79fb8606b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 10,11-Dihydroxycarbamazepine LC-ESI-QTOF , positive-QTOF	splash10-001i-0920000000-2acc6feb8a821792f63a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 10,11-Dihydroxycarbamazepine LC-ESI-QTOF , positive-QTOF	splash10-001i-0900000000-2eb3eaf74be1cde9934d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 10,11-Dihydroxycarbamazepine LC-ESI-QTOF , positive-QTOF	splash10-001i-0900000000-908137ed979bd5990aa9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 10,11-Dihydroxycarbamazepine LC-ESI-ITFT , positive-QTOF	splash10-0udi-0090000000-a69751368f3b9c28fded	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 10,11-Dihydroxycarbamazepine LC-ESI-ITFT , positive-QTOF	splash10-0udi-0090000000-dc082f0f810c6badb866	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 10,11-Dihydroxycarbamazepine LC-ESI-ITFT , positive-QTOF	splash10-03ei-0290000000-ba77117c6385c4c74ea4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 10,11-Dihydroxycarbamazepine LC-ESI-ITFT , positive-QTOF	splash10-001i-0940000000-da3e00b58237cb4d13f4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 10,11-Dihydroxycarbamazepine LC-ESI-ITFT , positive-QTOF	splash10-001i-0910000000-5a8824ed936b14eb2418	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 10,11-Dihydroxycarbamazepine LC-ESI-ITFT , positive-QTOF	splash10-001i-0900000000-049f0081a61bf95d3dc1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 10,11-Dihydroxycarbamazepine LC-ESI-ITFT , positive-QTOF	splash10-001i-0900000000-91fcce62da1e3e5de229	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 10,11-Dihydroxycarbamazepine LC-ESI-ITFT , positive-QTOF	splash10-0udi-0090000000-cf5c813c71e73c67b390	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 10,11-Dihydroxycarbamazepine LC-ESI-ITFT , positive-QTOF	splash10-03ei-0290000000-6e3b8b98af2b87ded89c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 10,11-Dihydroxycarbamazepine LC-ESI-ITFT , positive-QTOF	splash10-001i-0940000000-51acaa81d85d4755d122	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 10,11-Dihydroxycarbamazepine LC-ESI-ITFT , positive-QTOF	splash10-001i-0900000000-1bdf38c80976bafdecd4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 10,11-Dihydroxycarbamazepine LC-ESI-ITFT , positive-QTOF	splash10-001i-0900000000-8e6691f83ff3f5fba4a3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 10,11-Dihydroxycarbamazepine LC-ESI-ITFT , positive-QTOF	splash10-001i-0900000000-698fb78341b98e4babb5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 10,11-Dihydroxycarbamazepine LC-ESI-ITFT , positive-QTOF	splash10-0udi-0090000000-542e5ed32f92a71c0fb4	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Dihydroxycarbamazepine 10V, Positive-QTOF	splash10-00di-0090000000-5dc9806a3f24413a2bdf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Dihydroxycarbamazepine 20V, Positive-QTOF	splash10-00b9-0090000000-2e80717b6751b35215c5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Dihydroxycarbamazepine 40V, Positive-QTOF	splash10-08fu-4980000000-5b75ba83f596ac53f2fc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Dihydroxycarbamazepine 10V, Negative-QTOF	splash10-00mo-5090000000-498cf604abc4e8e617b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Dihydroxycarbamazepine 20V, Negative-QTOF	splash10-004i-2090000000-fdedb62297622d12bae7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10,11-Dihydroxycarbamazepine 40V, Negative-QTOF	splash10-0006-9500000000-3a4398b915fe3442ff94	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Name	SMPDB/PathBank	KEGG
Carbamazepine Metabolism Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

102714

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

114725

PDB ID

Not Available

ChEBI ID

83815

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

Not Available

Showing metabocard for 10,11-Dihydroxycarbamazepine (HMDB0060568)

MOL for HMDB0060568 (10,11-Dihydroxycarbamazepine)

3D MOL for HMDB0060568 (10,11-Dihydroxycarbamazepine)

3D SDF for HMDB0060568 (10,11-Dihydroxycarbamazepine)

3D-SDF for HMDB0060568 (10,11-Dihydroxycarbamazepine)

PDB for HMDB0060568 (10,11-Dihydroxycarbamazepine)

3D PDB for HMDB0060568 (10,11-Dihydroxycarbamazepine)

SMILES for HMDB0060568 (10,11-Dihydroxycarbamazepine)

INCHI for HMDB0060568 (10,11-Dihydroxycarbamazepine)

Structure for HMDB0060568 (10,11-Dihydroxycarbamazepine)

3D Structure for HMDB0060568 (10,11-Dihydroxycarbamazepine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra