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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:42:44 UTC

Update Date

2021-09-26 23:04:23 UTC

HMDB ID

HMDB0252036

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ethyl beta-carboline-3-carboxylate

Description

Ethyl beta-carboline-3-carboxylate, also known as BC-3-caee or 3-carboethoxy-beta carboline, belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. Ethyl beta-carboline-3-carboxylate is a moderately basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethyl beta-carboline-3-carboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethyl beta-carboline-3-carboxylate 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

HMDB0252036
     RDKit          3D
Ethyl beta-carboline-3-carboxylate
 30 32  0  0  0  0  0  0  0  0999 V2000
    5.1747    1.0549    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3261    1.3780   -0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906    0.9254   -0.6943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -0.4328   -0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   -1.2004   -0.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -0.9078   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -0.0543   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504   -0.5011   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533   -1.8526   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826   -2.6928   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643   -2.2111   -0.2044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -2.0249   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336   -0.8580   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5633   -0.4857   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9041    0.8454   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9265    1.8041   -0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966    1.4584   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790    0.1212   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9488    1.8656    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7457    0.1157    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5367    1.0366    1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    2.4970   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7937    1.0468   -1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439    0.9937   -0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749   -3.7627    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185   -2.9789    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3018   -1.2678    0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9653    1.0752   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984    2.8436   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007    2.1694   -0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 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
 11  6  1  0
 18 13  1  0
 18  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  7 24  1  0
 10 25  1  0
 12 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
 17 30  1  0
M  END


  Mrv1533004261513502D          

 18 20  0  0  0  0            999 V2000
    6.4235    1.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645    1.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025    2.4233    0.0000 O   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
    2.8985    1.1971    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
    2.6014   -0.2006    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
    3.9604    0.2410    0.0000 N   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
    1.2665   -0.2006    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
   -0.0925    0.2410    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
    0.9694    1.1971    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
 13 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252036

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C1=CC2=C(NC3=C2C=CC=C3)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N2O2/c1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12/h3-8,16H,2H2,1H3

> <INCHI_KEY>
KOVRZNUMIKACTB-UHFFFAOYSA-N

> <FORMULA>
C14H12N2O2

> <MOLECULAR_WEIGHT>
240.262

> <EXACT_MASS>
240.089877634

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
25.70182444908717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 9H-pyrido[3,4-b]indole-3-carboxylate

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.4193485066666667

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.008047530628595

> <JCHEM_PKA_STRONGEST_BASIC>
2.0998815667803656

> <JCHEM_POLAR_SURFACE_AREA>
54.98

> <JCHEM_REFRACTIVITY>
67.7172

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 9H-pyrido[3,4-b]indole-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252036
     RDKit          3D
Ethyl beta-carboline-3-carboxylate
 30 32  0  0  0  0  0  0  0  0999 V2000
    5.1747    1.0549    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3261    1.3780   -0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906    0.9254   -0.6943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -0.4328   -0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   -1.2004   -0.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -0.9078   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -0.0543   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504   -0.5011   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533   -1.8526   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826   -2.6928   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643   -2.2111   -0.2044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -2.0249   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336   -0.8580   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5633   -0.4857   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9041    0.8454   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9265    1.8041   -0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966    1.4584   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790    0.1212   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9488    1.8656    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7457    0.1157    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5367    1.0366    1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    2.4970   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7937    1.0468   -1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439    0.9937   -0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749   -3.7627    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185   -2.9789    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3018   -1.2678    0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9653    1.0752   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984    2.8436   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007    2.1694   -0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 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
 11  6  1  0
 18 13  1  0
 18  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  7 24  1  0
 10 25  1  0
 12 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
 17 30  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      11.990   3.563   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.484   3.883   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.454   2.739   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.947   3.059   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.471   4.524   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.410   2.235   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       7.393   0.450   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       3.610  -1.280   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   18                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    9   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17    8   13                                                  
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0252036
HETATM    1  C1  UNL     1       5.175   1.055   0.362  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.326   1.378  -0.830  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.991   0.925  -0.694  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.692  -0.433  -0.515  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.686  -1.200  -0.486  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.327  -0.908  -0.375  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.248  -0.054  -0.409  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.050  -0.501  -0.276  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.253  -1.853  -0.103  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.183  -2.693  -0.070  1.00  0.00           C  
HETATM   11  N1  UNL     1       1.064  -2.211  -0.204  1.00  0.00           N  
HETATM   12  N2  UNL     1      -2.589  -2.025  -0.001  1.00  0.00           N  
HETATM   13  C9  UNL     1      -3.234  -0.858  -0.099  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.563  -0.486  -0.060  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.904   0.845  -0.197  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.926   1.804  -0.371  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.597   1.458  -0.412  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.279   0.121  -0.273  1.00  0.00           C  
HETATM   19  H1  UNL     1       5.949   1.866   0.445  1.00  0.00           H  
HETATM   20  H2  UNL     1       5.746   0.116   0.210  1.00  0.00           H  
HETATM   21  H3  UNL     1       4.537   1.037   1.264  1.00  0.00           H  
HETATM   22  H4  UNL     1       4.260   2.497  -0.912  1.00  0.00           H  
HETATM   23  H5  UNL     1       4.794   1.047  -1.781  1.00  0.00           H  
HETATM   24  H6  UNL     1       0.444   0.994  -0.545  1.00  0.00           H  
HETATM   25  H7  UNL     1      -0.375  -3.763   0.068  1.00  0.00           H  
HETATM   26  H8  UNL     1      -3.019  -2.979   0.139  1.00  0.00           H  
HETATM   27  H9  UNL     1      -5.302  -1.268   0.078  1.00  0.00           H  
HETATM   28  H10 UNL     1      -5.965   1.075  -0.158  1.00  0.00           H  
HETATM   29  H11 UNL     1      -4.198   2.844  -0.477  1.00  0.00           H  
HETATM   30  H12 UNL     1      -1.801   2.169  -0.545  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   11
CONECT    7    8   24
CONECT    8    9    9   18
CONECT    9   10   12
CONECT   10   11   11   25
CONECT   12   13   26
CONECT   13   14   14   18
CONECT   14   15   27
CONECT   15   16   16   28
CONECT   16   17   29
CONECT   17   18   18   30
END

HMDB0252036
     RDKit          3D
Ethyl beta-carboline-3-carboxylate
 30 32  0  0  0  0  0  0  0  0999 V2000
    5.1747    1.0549    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3261    1.3780   -0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906    0.9254   -0.6943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -0.4328   -0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   -1.2004   -0.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -0.9078   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -0.0543   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504   -0.5011   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533   -1.8526   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826   -2.6928   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643   -2.2111   -0.2044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -2.0249   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336   -0.8580   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5633   -0.4857   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9041    0.8454   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9265    1.8041   -0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966    1.4584   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790    0.1212   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9488    1.8656    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7457    0.1157    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5367    1.0366    1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    2.4970   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7937    1.0468   -1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439    0.9937   -0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749   -3.7627    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185   -2.9789    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3018   -1.2678    0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9653    1.0752   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984    2.8436   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007    2.1694   -0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 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
 11  6  1  0
 18 13  1  0
 18  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  7 24  1  0
 10 25  1  0
 12 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
 17 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl b-carboline-3-carboxylate	Generator
Ethyl b-carboline-3-carboxylic acid	Generator
Ethyl beta-carboline-3-carboxylic acid	Generator
Ethyl β-carboline-3-carboxylate	Generator
Ethyl β-carboline-3-carboxylic acid	Generator
Pyrido(3,4-b)indole-3-carboxylic acid ethyl ester	MeSH
Ethyl-beta-carboline-3-carboxylate	MeSH
BC-3-CAEE	MeSH
3-Carboethoxy-beta carboline	MeSH
beta-Carboline-3-carboxylic acid ethyl ester	MeSH
beta-CCE	MeSH

Chemical Formula

C₁₄H₁₂N₂O₂

Average Molecular Weight

240.262

Monoisotopic Molecular Weight

240.089877634

IUPAC Name

ethyl 9H-pyrido[3,4-b]indole-3-carboxylate

Traditional Name

ethyl 9H-pyrido[3,4-b]indole-3-carboxylate

CAS Registry Number

Not Available

SMILES

CCOC(=O)C1=CC2=C(NC3=C2C=CC=C3)C=N1

InChI Identifier

InChI=1S/C14H12N2O2/c1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12/h3-8,16H,2H2,1H3

InChI Key

KOVRZNUMIKACTB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Beta carbolines

Alternative Parents

Substituents

Beta-carboline
Indole
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Pyridine
Benzenoid
Heteroaromatic compound
Pyrrole
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Azacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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
logP	3.01	ALOGPS
logP	2.42	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.01	ChemAxon
pKa (Strongest Basic)	2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.98 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	67.72 m³·mol⁻¹	ChemAxon
Polarizability	25.7 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+H]+	159.023	30932474
DeepCCS	[M-H]-	156.665	30932474
DeepCCS	[M-2H]-	189.551	30932474
DeepCCS	[M+Na]+	165.116	30932474
AllCCS	[M+H]+	155.4	32859911
AllCCS	[M+H-H2O]+	151.8	32859911
AllCCS	[M+NH4]+	158.9	32859911
AllCCS	[M+Na]+	159.8	32859911
AllCCS	[M-H]-	158.0	32859911
AllCCS	[M+Na-2H]-	157.5	32859911
AllCCS	[M+HCOO]-	157.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl beta-carboline-3-carboxylate	CCOC(=O)C1=CC2=C(NC3=C2C=CC=C3)C=N1	3042.2	Standard polar	33892256
Ethyl beta-carboline-3-carboxylate	CCOC(=O)C1=CC2=C(NC3=C2C=CC=C3)C=N1	2301.2	Standard non polar	33892256
Ethyl beta-carboline-3-carboxylate	CCOC(=O)C1=CC2=C(NC3=C2C=CC=C3)C=N1	2464.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ethyl beta-carboline-3-carboxylate,1TMS,isomer #1	CCOC(=O)C1=CC2=C(C=N1)N([Si](C)(C)C)C1=CC=CC=C21	2593.5	Semi standard non polar	33892256
Ethyl beta-carboline-3-carboxylate,1TMS,isomer #1	CCOC(=O)C1=CC2=C(C=N1)N([Si](C)(C)C)C1=CC=CC=C21	2346.9	Standard non polar	33892256
Ethyl beta-carboline-3-carboxylate,1TMS,isomer #1	CCOC(=O)C1=CC2=C(C=N1)N([Si](C)(C)C)C1=CC=CC=C21	2924.9	Standard polar	33892256
Ethyl beta-carboline-3-carboxylate,1TBDMS,isomer #1	CCOC(=O)C1=CC2=C(C=N1)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	2721.5	Semi standard non polar	33892256
Ethyl beta-carboline-3-carboxylate,1TBDMS,isomer #1	CCOC(=O)C1=CC2=C(C=N1)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	2542.4	Standard non polar	33892256
Ethyl beta-carboline-3-carboxylate,1TBDMS,isomer #1	CCOC(=O)C1=CC2=C(C=N1)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	2985.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl beta-carboline-3-carboxylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-002b-3910000000-345127795a67cd771360	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl beta-carboline-3-carboxylate 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 - Ethyl beta-carboline-3-carboxylate 10V, Negative-QTOF	splash10-000i-0290000000-198c93c63320d34c2692	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl beta-carboline-3-carboxylate 20V, Negative-QTOF	splash10-014i-0920000000-7557ae797225f9cbfae6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl beta-carboline-3-carboxylate 40V, Negative-QTOF	splash10-014i-0900000000-b4838352f6d2a58b5d9b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl beta-carboline-3-carboxylate 10V, Positive-QTOF	splash10-0005-0980000000-9b43725555249c367236	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl beta-carboline-3-carboxylate 20V, Positive-QTOF	splash10-0002-0960000000-c73cac4f0c73beab324b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl beta-carboline-3-carboxylate 40V, Positive-QTOF	splash10-014i-0900000000-b488b8fcde226965a593	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

105078

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 Ethyl beta-carboline-3-carboxylate (HMDB0252036)

MOL for HMDB0252036 (Ethyl beta-carboline-3-carboxylate)

3D MOL for HMDB0252036 (Ethyl beta-carboline-3-carboxylate)

3D SDF for HMDB0252036 (Ethyl beta-carboline-3-carboxylate)

3D-SDF for HMDB0252036 (Ethyl beta-carboline-3-carboxylate)

PDB for HMDB0252036 (Ethyl beta-carboline-3-carboxylate)

3D PDB for HMDB0252036 (Ethyl beta-carboline-3-carboxylate)

SMILES for HMDB0252036 (Ethyl beta-carboline-3-carboxylate)

INCHI for HMDB0252036 (Ethyl beta-carboline-3-carboxylate)

Structure for HMDB0252036 (Ethyl beta-carboline-3-carboxylate)

3D Structure for HMDB0252036 (Ethyl beta-carboline-3-carboxylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra