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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:47:51 UTC

Update Date

2022-03-07 02:53:14 UTC

HMDB ID

HMDB0032102

Secondary Accession Numbers

HMDB32102

Metabolite Identification

Common Name

1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid

Description

1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid, also known as 1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1,3-dicarboxylate, belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole. Based on a literature review very few articles have been published on 1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid.

Structure

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

HMDB0032102
     RDKit          3D
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid
 31 33  0  0  0  0  0  0  0  0999 V2000
   -3.6920   -0.5636   -1.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1073   -1.3452   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1758   -2.7012   -0.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323   -0.8023    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592   -1.3912    0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904   -0.4470    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454    0.8112   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319    1.3814   -0.5643 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    0.5434   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225    0.6480   -0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2485   -0.4011   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -1.5552    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3203   -1.6491    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581   -0.6186    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581    1.2699   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014    2.7362   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2459    3.2511    0.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088    3.6318   -0.9144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585    0.6352    0.6873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994   -3.1948   -1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564   -1.1578    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -1.7858    1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592   -2.3031    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904    2.3501   -0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8692    1.5641   -0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286   -0.3234   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839   -2.4034    0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -2.5503    0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364    1.0879   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114    4.3425   -0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0903    0.9403    1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19  4  1  0
 14  6  1  0
 14  9  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  8 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
 18 30  1  0
 19 31  1  0
M  END


  Mrv0541 05061306222D          

 19 21  0  0  0  0            999 V2000
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347   -1.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -0.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024    2.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566    2.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  2  0  0  0  0
 19 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032102

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1CC2=C(NC3=CC=CC=C23)C(N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N2O4/c16-12(17)9-5-7-6-3-1-2-4-8(6)14-10(7)11(15-9)13(18)19/h1-4,9,11,14-15H,5H2,(H,16,17)(H,18,19)

> <INCHI_KEY>
ZWMZDKZTZLGVRQ-UHFFFAOYSA-N

> <FORMULA>
C13H12N2O4

> <MOLECULAR_WEIGHT>
260.2454

> <EXACT_MASS>
260.079706882

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
25.909422236703723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1,3-dicarboxylic acid

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-1.3594577062955675

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.322469473284653

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6113660244597345

> <JCHEM_PKA_STRONGEST_BASIC>
7.002689963881815

> <JCHEM_POLAR_SURFACE_AREA>
102.42

> <JCHEM_REFRACTIVITY>
65.2394

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1,3-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032102
     RDKit          3D
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid
 31 33  0  0  0  0  0  0  0  0999 V2000
   -3.6920   -0.5636   -1.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1073   -1.3452   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1758   -2.7012   -0.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323   -0.8023    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592   -1.3912    0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904   -0.4470    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454    0.8112   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319    1.3814   -0.5643 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    0.5434   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225    0.6480   -0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2485   -0.4011   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -1.5552    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3203   -1.6491    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581   -0.6186    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581    1.2699   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014    2.7362   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2459    3.2511    0.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088    3.6318   -0.9144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585    0.6352    0.6873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994   -3.1948   -1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564   -1.1578    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -1.7858    1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592   -2.3031    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904    2.3501   -0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8692    1.5641   -0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286   -0.3234   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839   -2.4034    0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -2.5503    0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364    1.0879   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114    4.3425   -0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0903    0.9403    1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19  4  1  0
 14  6  1  0
 14  9  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  8 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
 18 30  1  0
 19 31  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       6.917  -0.374   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.393   1.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.411  -0.695   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.362   2.235   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.810  -0.695   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.380   0.450   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.840   0.450   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.856   1.914   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.303  -0.374   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.364   1.914   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.858   2.235   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.727  -1.519   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.382   3.699   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.610   2.820   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -0.173   1.090   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      -0.251  -2.983   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.234  -1.199   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.124   4.019   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.412   4.844   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    6                                                       
CONECT    4    2    8                                                       
CONECT    5    7    9                                                       
CONECT    6    3    7    8                                                  
CONECT    7    5    6   10                                                  
CONECT    8    4    6   14                                                  
CONECT    9    5   12   15                                                  
CONECT   10    7   11   14                                                  
CONECT   11   10   13   15                                                  
CONECT   12    9   16   17                                                  
CONECT   13   11   18   19                                                  
CONECT   14    8   10                                                       
CONECT   15    9   11                                                       
CONECT   16   12                                                            
CONECT   17   12                                                            
CONECT   18   13                                                            
CONECT   19   13                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0032102
HETATM    1  O1  UNL     1      -3.692  -0.564  -1.272  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.107  -1.345  -0.504  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.176  -2.701  -0.694  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.332  -0.802   0.625  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.959  -1.391   0.658  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.090  -0.447   0.214  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.145   0.811  -0.256  1.00  0.00           C  
HETATM    8  N1  UNL     1       1.032   1.381  -0.564  1.00  0.00           N  
HETATM    9  C6  UNL     1       2.054   0.543  -0.315  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.422   0.648  -0.456  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.248  -0.401  -0.110  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.685  -1.555   0.379  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.320  -1.649   0.516  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.458  -0.619   0.180  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.558   1.270  -0.330  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.601   2.736  -0.079  1.00  0.00           C  
HETATM   17  O3  UNL     1      -2.246   3.251   0.873  1.00  0.00           O  
HETATM   18  O4  UNL     1      -0.909   3.632  -0.914  1.00  0.00           O  
HETATM   19  N2  UNL     1      -2.358   0.635   0.687  1.00  0.00           N  
HETATM   20  H1  UNL     1      -3.899  -3.195  -1.175  1.00  0.00           H  
HETATM   21  H2  UNL     1      -2.856  -1.158   1.562  1.00  0.00           H  
HETATM   22  H3  UNL     1      -0.695  -1.786   1.679  1.00  0.00           H  
HETATM   23  H4  UNL     1      -0.959  -2.303   0.005  1.00  0.00           H  
HETATM   24  H5  UNL     1       1.190   2.350  -0.952  1.00  0.00           H  
HETATM   25  H6  UNL     1       3.869   1.564  -0.844  1.00  0.00           H  
HETATM   26  H7  UNL     1       5.329  -0.323  -0.220  1.00  0.00           H  
HETATM   27  H8  UNL     1       4.284  -2.403   0.664  1.00  0.00           H  
HETATM   28  H9  UNL     1       1.850  -2.550   0.900  1.00  0.00           H  
HETATM   29  H10 UNL     1      -1.936   1.088  -1.333  1.00  0.00           H  
HETATM   30  H11 UNL     1      -0.311   4.343  -0.554  1.00  0.00           H  
HETATM   31  H12 UNL     1      -2.090   0.940   1.631  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   20
CONECT    4    5   19   21
CONECT    5    6   22   23
CONECT    6    7    7   14
CONECT    7    8   15
CONECT    8    9   24
CONECT    9   10   10   14
CONECT   10   11   25
CONECT   11   12   12   26
CONECT   12   13   27
CONECT   13   14   14   28
CONECT   15   16   19   29
CONECT   16   17   17   18
CONECT   18   30
CONECT   19   31
END

HMDB0032102
     RDKit          3D
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid
 31 33  0  0  0  0  0  0  0  0999 V2000
   -3.6920   -0.5636   -1.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1073   -1.3452   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1758   -2.7012   -0.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323   -0.8023    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592   -1.3912    0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904   -0.4470    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454    0.8112   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319    1.3814   -0.5643 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    0.5434   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225    0.6480   -0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2485   -0.4011   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -1.5552    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3203   -1.6491    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581   -0.6186    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581    1.2699   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014    2.7362   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2459    3.2511    0.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088    3.6318   -0.9144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585    0.6352    0.6873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994   -3.1948   -1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564   -1.1578    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -1.7858    1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592   -2.3031    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904    2.3501   -0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8692    1.5641   -0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286   -0.3234   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839   -2.4034    0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -2.5503    0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364    1.0879   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114    4.3425   -0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0903    0.9403    1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19  4  1  0
 14  6  1  0
 14  9  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  8 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
 18 30  1  0
 19 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylate	Generator
2,3,4,9-Tetrahydro-1H-pyrido[3,4-b]indole-1,3-dicarboxylic acid, 9ci	HMDB
1H,2H,3H,4H,9H-Pyrido[3,4-b]indole-1,3-dicarboxylate	HMDB

Chemical Formula

C₁₃H₁₂N₂O₄

Average Molecular Weight

260.2454

Monoisotopic Molecular Weight

260.079706882

IUPAC Name

1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1,3-dicarboxylic acid

Traditional Name

1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1,3-dicarboxylic acid

CAS Registry Number

59132-30-8

SMILES

OC(=O)C1CC2=C(NC3=CC=CC=C23)C(N1)C(O)=O

InChI Identifier

InChI=1S/C13H12N2O4/c16-12(17)9-5-7-6-3-1-2-4-8(6)14-10(7)11(15-9)13(18)19/h1-4,9,11,14-15H,5H2,(H,16,17)(H,18,19)

InChI Key

ZWMZDKZTZLGVRQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Harmala alkaloids

Sub Class

Not Available

Direct Parent

Harmala alkaloids

Alternative Parents

Substituents

Harman
Beta-carboline
Pyridoindole
Alpha-amino acid
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Aralkylamine
Dicarboxylic acid or derivatives
Benzenoid
Heteroaromatic compound
Pyrrole
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Azacycle
Organoheterocyclic compound
Secondary amine
Amine
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032102)
Cytoplasm (HMDB: HMDB0032102)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032102)

Source

Endogenous

Endogenous (HMDB: HMDB0032102)

Exogenous

Food

Food (HMDB: HMDB0032102)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	270 °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	2.05 g/L	ALOGPS
logP	0.14	ALOGPS
logP	-1.4	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	2.61	ChemAxon
pKa (Strongest Basic)	7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	102.42 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	65.24 m³·mol⁻¹	ChemAxon
Polarizability	25.91 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	160.777	31661259
DarkChem	[M-H]-	157.699	31661259
DeepCCS	[M-2H]-	188.619	30932474
DeepCCS	[M+Na]+	164.113	30932474
AllCCS	[M+H]+	159.2	32859911
AllCCS	[M+H-H2O]+	155.5	32859911
AllCCS	[M+NH4]+	162.6	32859911
AllCCS	[M+Na]+	163.6	32859911
AllCCS	[M-H]-	159.4	32859911
AllCCS	[M+Na-2H]-	158.9	32859911
AllCCS	[M+HCOO]-	158.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid	OC(=O)C1CC2=C(NC3=CC=CC=C23)C(N1)C(O)=O	3986.9	Standard polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid	OC(=O)C1CC2=C(NC3=CC=CC=C23)C(N1)C(O)=O	2299.0	Standard non polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid	OC(=O)C1CC2=C(NC3=CC=CC=C23)C(N1)C(O)=O	2827.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C(=O)O)N1	2732.2	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)C1NC(C(=O)O)CC2=C1[NH]C1=CC=CC=C21	2718.7	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid,1TMS,isomer #3	C[Si](C)(C)N1C2=C(CC(C(=O)O)NC2C(=O)O)C2=CC=CC=C21	2689.8	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid,1TMS,isomer #4	C[Si](C)(C)N1C(C(=O)O)CC2=C([NH]C3=CC=CC=C23)C1C(=O)O	2695.0	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C(=O)O[Si](C)(C)C)N1	2620.6	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1CC2=C(C(C(=O)O)N1)N([Si](C)(C)C)C1=CC=CC=C21	2640.4	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C(=O)O)N1[Si](C)(C)C	2682.6	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)C1C2=C(CC(C(=O)O)N1[Si](C)(C)C)C1=CC=CC=C1[NH]2	2680.3	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)C1NC(C(=O)O)CC2=C1N([Si](C)(C)C)C1=CC=CC=C21	2651.5	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid,2TMS,isomer #6	C[Si](C)(C)N1C(C(=O)O)CC2=C(C1C(=O)O)N([Si](C)(C)C)C1=CC=CC=C21	2623.8	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC2=C(C(C(=O)O[Si](C)(C)C)N1)N([Si](C)(C)C)C1=CC=CC=C21	2642.6	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC2=C(C(C(=O)O[Si](C)(C)C)N1)N([Si](C)(C)C)C1=CC=CC=C21	2479.0	Standard non polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	2649.1	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	2540.8	Standard non polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1CC2=C(C(C(=O)O)N1[Si](C)(C)C)N([Si](C)(C)C)C1=CC=CC=C21	2627.2	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1CC2=C(C(C(=O)O)N1[Si](C)(C)C)N([Si](C)(C)C)C1=CC=CC=C21	2521.8	Standard non polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)C1C2=C(CC(C(=O)O)N1[Si](C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C	2642.5	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)C1C2=C(CC(C(=O)O)N1[Si](C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C	2537.7	Standard non polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC2=C(C(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C)N([Si](C)(C)C)C1=CC=CC=C21	2652.0	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1CC2=C(C(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C)N([Si](C)(C)C)C1=CC=CC=C21	2604.0	Standard non polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C(=O)O)N1	2984.4	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1NC(C(=O)O)CC2=C1[NH]C1=CC=CC=C21	2987.7	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=C(CC(C(=O)O)NC2C(=O)O)C2=CC=CC=C21	2942.0	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(C(=O)O)CC2=C([NH]C3=CC=CC=C23)C1C(=O)O	3005.6	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C(=O)O[Si](C)(C)C(C)(C)C)N1	3113.8	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C(C(C(=O)O)N1)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	3098.2	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C(=O)O)N1[Si](C)(C)C(C)(C)C	3201.4	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1C2=C(CC(C(=O)O)N1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1[NH]2	3207.4	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1NC(C(=O)O)CC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	3103.2	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C(C(=O)O)CC2=C(C1C(=O)O)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	3128.2	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C(C(C(=O)O[Si](C)(C)C(C)(C)C)N1)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	3204.2	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C(C(C(=O)O[Si](C)(C)C(C)(C)C)N1)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	3076.4	Standard non polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3358.2	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3187.5	Standard non polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C(C(C(=O)O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	3291.2	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C(C(C(=O)O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	3130.3	Standard non polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1C2=C(CC(C(=O)O)N1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C	3296.8	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1C2=C(CC(C(=O)O)N1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C	3156.7	Standard non polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C(C(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	3452.2	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C(C(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	3378.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-2970000000-99c4122806daf841ebd6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid GC-MS (2 TMS) - 70eV, Positive	splash10-000i-6292000000-afc74229239643609ff1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid 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 - 1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid 10V, Positive-QTOF	splash10-03xr-0090000000-bf5de0622fb3bdf6d4eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid 20V, Positive-QTOF	splash10-00kf-0950000000-03599617ce9d63ab1f93	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid 40V, Positive-QTOF	splash10-0159-0910000000-0d1f873d00047a49559a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid 10V, Negative-QTOF	splash10-0aor-0190000000-a1efdde4b26e2bcd8da1	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid 20V, Negative-QTOF	splash10-014i-0490000000-79d0bf5e4c201c8e921d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid 40V, Negative-QTOF	splash10-00kg-1910000000-7e6b86def5f440df96d5	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid 10V, Negative-QTOF	splash10-0a4i-0090000000-80cb257510d527557d3d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid 20V, Negative-QTOF	splash10-066r-0960000000-6bb6f823e3b9fe893578	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid 40V, Negative-QTOF	splash10-016r-1900000000-b15f546013ba18511571	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid 10V, Positive-QTOF	splash10-03di-0090000000-90ed7b178f9cf4a275a7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid 20V, Positive-QTOF	splash10-03xu-0190000000-dc98942ea22cc2e9c4dd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid 40V, Positive-QTOF	splash10-014l-0900000000-693da81d4516cf05fc39	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB008820

KNApSAcK ID

Not Available

Chemspider ID

133583

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

151564

PDB ID

Not Available

ChEBI ID

165178

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 1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid (HMDB0032102)

MOL for HMDB0032102 (1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid)

3D MOL for HMDB0032102 (1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid)

3D SDF for HMDB0032102 (1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid)

3D-SDF for HMDB0032102 (1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid)

PDB for HMDB0032102 (1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid)

3D PDB for HMDB0032102 (1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid)

SMILES for HMDB0032102 (1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid)

INCHI for HMDB0032102 (1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid)

Structure for HMDB0032102 (1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid)

3D Structure for HMDB0032102 (1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra