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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:22 UTC

Update Date

2022-03-07 02:52:16 UTC

HMDB ID

HMDB0029744

Secondary Accession Numbers

HMDB29744

Metabolite Identification

Common Name

Methyl 3-carbazolecarboxylate

Description

Methyl 3-carbazolecarboxylate belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Based on a literature review very few articles have been published on Methyl 3-carbazolecarboxylate.

Structure

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

HMDB0029744
     RDKit          3D
Methyl 3-carbazolecarboxylate
 28 30  0  0  0  0  0  0  0  0999 V2000
   -5.4596    0.8829    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2378    0.2157    0.4788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164    0.8153    0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467    2.0679    0.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759    0.0566    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001   -1.3289    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724   -2.0829   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5502   -1.4675   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091   -1.9454   -0.3612 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595   -0.9164   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0376   -0.8918   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6827    0.3290   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9877    1.5160   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163    1.4299   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366    0.2420   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5996   -0.0828   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536    0.6601    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4731    1.8973    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3287    0.3463    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6002    1.0203    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624   -1.8224    0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622   -3.1675   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333   -2.9512   -0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6221   -1.8017   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579    0.4200   -0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5033    2.4625   -0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868    2.3615   -0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935    1.7351    0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  5  1  0
 16  8  1  0
 15 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  6 21  1  0
  7 22  1  0
  9 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 17 28  1  0
M  END


  Mrv0541 05061304512D          

 17 19  0  0  0  0            999 V2000
   -1.7486    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347    2.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    1.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  2  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  2  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  2  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17  1  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029744

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=CC2=C(NC3=CC=CC=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H11NO2/c1-17-14(16)9-6-7-13-11(8-9)10-4-2-3-5-12(10)15-13/h2-8,15H,1H3

> <INCHI_KEY>
LZXXHWWSVRIDGR-UHFFFAOYSA-N

> <FORMULA>
C14H11NO2

> <MOLECULAR_WEIGHT>
225.2426

> <EXACT_MASS>
225.078978601

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.500634265027713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 9H-carbazole-3-carboxylate

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
3.094362653333333

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.369226470268977

> <JCHEM_PKA_STRONGEST_BASIC>
-6.8867890887280465

> <JCHEM_POLAR_SURFACE_AREA>
42.09

> <JCHEM_REFRACTIVITY>
65.4975

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 9H-carbazole-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029744
     RDKit          3D
Methyl 3-carbazolecarboxylate
 28 30  0  0  0  0  0  0  0  0999 V2000
   -5.4596    0.8829    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2378    0.2157    0.4788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164    0.8153    0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467    2.0679    0.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759    0.0566    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001   -1.3289    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724   -2.0829   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5502   -1.4675   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091   -1.9454   -0.3612 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595   -0.9164   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0376   -0.8918   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6827    0.3290   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9877    1.5160   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163    1.4299   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366    0.2420   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5996   -0.0828   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536    0.6601    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4731    1.8973    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3287    0.3463    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6002    1.0203    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624   -1.8224    0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622   -3.1675   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333   -2.9512   -0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6221   -1.8017   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579    0.4200   -0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5033    2.4625   -0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868    2.3615   -0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935    1.7351    0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  5  1  0
 16  8  1  0
 15 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  6 21  1  0
  7 22  1  0
  9 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 17 28  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -3.264   3.883   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.411   2.235   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.727   3.059   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       3.610  -1.280   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      -0.251   4.523   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.234   2.739   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2   10                                                       
CONECT    5    3   12                                                       
CONECT    6    7    9                                                       
CONECT    7    6   13                                                       
CONECT    8    9   11                                                       
CONECT    9    6    8   14                                                  
CONECT   10    4   11   12                                                  
CONECT   11    8   10   13                                                  
CONECT   12    5   10   15                                                  
CONECT   13    7   11   15                                                  
CONECT   14    9   16   17                                                  
CONECT   15   12   13                                                       
CONECT   16   14                                                            
CONECT   17    1   14                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0029744
HETATM    1  C1  UNL     1      -5.460   0.883   0.664  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.238   0.216   0.479  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.016   0.815   0.378  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.947   2.068   0.452  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.776   0.057   0.184  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.800  -1.329   0.096  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.672  -2.083  -0.084  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.550  -1.468  -0.184  1.00  0.00           C  
HETATM    9  N1  UNL     1       1.809  -1.945  -0.361  1.00  0.00           N  
HETATM   10  C7  UNL     1       2.659  -0.916  -0.391  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.038  -0.892  -0.548  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.683   0.329  -0.542  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.988   1.516  -0.384  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.616   1.430  -0.231  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.937   0.242  -0.231  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.600  -0.083  -0.099  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.554   0.660   0.083  1.00  0.00           C  
HETATM   18  H1  UNL     1      -5.473   1.897   0.212  1.00  0.00           H  
HETATM   19  H2  UNL     1      -6.329   0.346   0.272  1.00  0.00           H  
HETATM   20  H3  UNL     1      -5.600   1.020   1.755  1.00  0.00           H  
HETATM   21  H4  UNL     1      -2.762  -1.822   0.174  1.00  0.00           H  
HETATM   22  H5  UNL     1      -0.762  -3.168  -0.146  1.00  0.00           H  
HETATM   23  H6  UNL     1       2.033  -2.951  -0.454  1.00  0.00           H  
HETATM   24  H7  UNL     1       4.622  -1.802  -0.676  1.00  0.00           H  
HETATM   25  H8  UNL     1       5.758   0.420  -0.660  1.00  0.00           H  
HETATM   26  H9  UNL     1       4.503   2.463  -0.380  1.00  0.00           H  
HETATM   27  H10 UNL     1       2.087   2.361  -0.108  1.00  0.00           H  
HETATM   28  H11 UNL     1      -0.494   1.735   0.148  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   17
CONECT    6    7   21
CONECT    7    8    8   22
CONECT    8    9   16
CONECT    9   10   23
CONECT   10   11   11   15
CONECT   11   12   24
CONECT   12   13   13   25
CONECT   13   14   26
CONECT   14   15   15   27
CONECT   15   16
CONECT   16   17   17
CONECT   17   28
END

HMDB0029744
     RDKit          3D
Methyl 3-carbazolecarboxylate
 28 30  0  0  0  0  0  0  0  0999 V2000
   -5.4596    0.8829    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2378    0.2157    0.4788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164    0.8153    0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467    2.0679    0.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759    0.0566    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001   -1.3289    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724   -2.0829   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5502   -1.4675   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091   -1.9454   -0.3612 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595   -0.9164   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0376   -0.8918   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6827    0.3290   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9877    1.5160   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163    1.4299   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366    0.2420   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5996   -0.0828   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536    0.6601    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4731    1.8973    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3287    0.3463    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6002    1.0203    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624   -1.8224    0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622   -3.1675   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333   -2.9512   -0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6221   -1.8017   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579    0.4200   -0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5033    2.4625   -0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868    2.3615   -0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935    1.7351    0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  5  1  0
 16  8  1  0
 15 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  6 21  1  0
  7 22  1  0
  9 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 17 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 3-carbazolecarboxylic acid	Generator
Methyl carbazole-3-carboxylate	HMDB
Methyl carbazole-3-carboxylic acid	HMDB
Methyl 9H-carbazole-3-carboxylic acid	HMDB

Chemical Formula

C₁₄H₁₁NO₂

Average Molecular Weight

225.2426

Monoisotopic Molecular Weight

225.078978601

IUPAC Name

methyl 9H-carbazole-3-carboxylate

Traditional Name

methyl 9H-carbazole-3-carboxylate

CAS Registry Number

97931-41-4

SMILES

COC(=O)C1=CC2=C(NC3=CC=CC=C23)C=C1

InChI Identifier

InChI=1S/C14H11NO2/c1-17-14(16)9-6-7-13-11(8-9)10-4-2-3-5-12(10)15-13/h2-8,15H,1H3

InChI Key

LZXXHWWSVRIDGR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Indolecarboxylic acid
Indolecarboxylic acid derivative
Indole
Benzenoid
Pyrrole
Methyl ester
Heteroaromatic compound
Carboxylic acid ester
Monocarboxylic acid or derivatives
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029744)

Cellular substructure

Membrane (HMDB: HMDB0029744)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029744)

Source

Endogenous

Endogenous (HMDB: HMDB0029744)

Plant

Plant (HMDB: HMDB0029744)

Exogenous

Food

Food (HMDB: HMDB0029744)

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	175 - 177 °C	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	0.048 g/L	ALOGPS
logP	3.68	ALOGPS
logP	3.09	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	14.37	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	42.09 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	65.5 m³·mol⁻¹	ChemAxon
Polarizability	24.5 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]+	152.752	31661259
DarkChem	[M-H]-	153.105	31661259
DeepCCS	[M-2H]-	187.324	30932474
DeepCCS	[M+Na]+	162.889	30932474
AllCCS	[M+H]+	149.7	32859911
AllCCS	[M+H-H2O]+	145.6	32859911
AllCCS	[M+NH4]+	153.6	32859911
AllCCS	[M+Na]+	154.7	32859911
AllCCS	[M-H]-	153.7	32859911
AllCCS	[M+Na-2H]-	153.1	32859911
AllCCS	[M+HCOO]-	152.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl 3-carbazolecarboxylate	COC(=O)C1=CC2=C(NC3=CC=CC=C23)C=C1	3350.3	Standard polar	33892256
Methyl 3-carbazolecarboxylate	COC(=O)C1=CC2=C(NC3=CC=CC=C23)C=C1	2274.5	Standard non polar	33892256
Methyl 3-carbazolecarboxylate	COC(=O)C1=CC2=C(NC3=CC=CC=C23)C=C1	2416.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl 3-carbazolecarboxylate,1TMS,isomer #1	COC(=O)C1=CC=C2C(=C1)C1=CC=CC=C1N2[Si](C)(C)C	2522.2	Semi standard non polar	33892256
Methyl 3-carbazolecarboxylate,1TMS,isomer #1	COC(=O)C1=CC=C2C(=C1)C1=CC=CC=C1N2[Si](C)(C)C	2327.9	Standard non polar	33892256
Methyl 3-carbazolecarboxylate,1TBDMS,isomer #1	COC(=O)C1=CC=C2C(=C1)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C	2718.2	Semi standard non polar	33892256
Methyl 3-carbazolecarboxylate,1TBDMS,isomer #1	COC(=O)C1=CC=C2C(=C1)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C	2519.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 3-carbazolecarboxylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-1920000000-baa1faf96a3b1aae48ee	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 3-carbazolecarboxylate 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 - Methyl 3-carbazolecarboxylate 10V, Negative-QTOF	splash10-00di-0190000000-edc60e4c3ed4b847ec3e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3-carbazolecarboxylate 20V, Negative-QTOF	splash10-00di-0390000000-3cb5aaae01a1034afe4a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3-carbazolecarboxylate 40V, Negative-QTOF	splash10-0006-1910000000-b8c5a82ec49789621a56	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3-carbazolecarboxylate 10V, Negative-QTOF	splash10-00di-0190000000-f87ae00bff1bb22a3f33	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3-carbazolecarboxylate 20V, Negative-QTOF	splash10-014i-0920000000-97df51010d20dab02329	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3-carbazolecarboxylate 40V, Negative-QTOF	splash10-014l-0900000000-0ea7efc3941079307a9f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3-carbazolecarboxylate 10V, Positive-QTOF	splash10-004i-0490000000-fc36362cccc170a5ed74	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3-carbazolecarboxylate 20V, Positive-QTOF	splash10-004l-0970000000-743c9c1e7f480c7ab4c9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3-carbazolecarboxylate 40V, Positive-QTOF	splash10-014l-0900000000-6f0167e12fd9c35fd515	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3-carbazolecarboxylate 10V, Positive-QTOF	splash10-002f-0940000000-31b7e3a9d87670da1171	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3-carbazolecarboxylate 20V, Positive-QTOF	splash10-002f-0950000000-1868831de9d467264c48	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 3-carbazolecarboxylate 40V, Positive-QTOF	splash10-0006-0910000000-7f22ed69c9965bd698da	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB000945

KNApSAcK ID

C00039755

Chemspider ID

440124

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

504069

PDB ID

Not Available

ChEBI ID

581298

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Methyl 3-carbazolecarboxylate (HMDB0029744)

MOL for HMDB0029744 (Methyl 3-carbazolecarboxylate)

3D MOL for HMDB0029744 (Methyl 3-carbazolecarboxylate)

3D SDF for HMDB0029744 (Methyl 3-carbazolecarboxylate)

3D-SDF for HMDB0029744 (Methyl 3-carbazolecarboxylate)

PDB for HMDB0029744 (Methyl 3-carbazolecarboxylate)

3D PDB for HMDB0029744 (Methyl 3-carbazolecarboxylate)

SMILES for HMDB0029744 (Methyl 3-carbazolecarboxylate)

INCHI for HMDB0029744 (Methyl 3-carbazolecarboxylate)

Structure for HMDB0029744 (Methyl 3-carbazolecarboxylate)

3D Structure for HMDB0029744 (Methyl 3-carbazolecarboxylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra