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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:03:34 UTC

Update Date

2022-03-07 02:54:22 UTC

HMDB ID

HMDB0035115

Secondary Accession Numbers

HMDB35115

Metabolite Identification

Common Name

(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid

Description

(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid, also known as 1-methyl-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 (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid has been detected, but not quantified in, alcoholic beverages. This could make (1XI,3S)-1,2,3,4-tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid.

Structure

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

HMDB0035115
     RDKit          3D
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid
 34 36  0  0  0  0  0  0  0  0999 V2000
   -2.0106    1.5374   -0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270    0.9144    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9340    1.7798    1.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6519    1.3669    2.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200    3.1188    1.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0951   -0.4054    0.5998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036   -1.2841   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658   -2.5913   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1408   -2.7924    0.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3476   -3.6307   -1.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402   -1.4815   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4853   -0.3914   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478    0.7475    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795    1.4965    0.8344 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    0.8866    0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4570    1.2669    0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5018    0.4390    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846   -0.7548   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952   -1.1366   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379   -0.3061   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570    1.4879   -1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9190    1.0259   -1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078    2.6081   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360    3.6416    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1264   -0.2856    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373   -0.9007   -1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0923   -4.2105   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994   -1.5136   -1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414   -2.4858   -0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8929    2.4450    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148    2.2037    1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5436    0.6958    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0064   -1.4214   -0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450   -2.0700   -0.8352 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
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13  2  1  0
 20 15  1  0
 20 12  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 14 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
M  END

  Mrv0541 05061308142D          

 20 22  0  0  0  0            999 V2000
   -0.2401    1.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.3896   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686    1.9620    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
    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
    1.5856    2.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607    2.6122    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  4  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 12  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035115

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(NC(CC2=C1NC1=CC=CC=C21)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N2O4/c1-14(13(19)20)11-8(6-10(16-14)12(17)18)7-4-2-3-5-9(7)15-11/h2-5,10,15-16H,6H2,1H3,(H,17,18)(H,19,20)

> <INCHI_KEY>
ZKGAKYZRRFOFGK-UHFFFAOYSA-N

> <FORMULA>
C14H14N2O4

> <MOLECULAR_WEIGHT>
274.272

> <EXACT_MASS>
274.095356946

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
27.748010532175613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
-0.9552262974334537

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.3772743541093466

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.665136195922267

> <JCHEM_PKA_STRONGEST_BASIC>
7.0759712656813

> <JCHEM_POLAR_SURFACE_AREA>
102.42

> <JCHEM_REFRACTIVITY>
69.9527

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035115
     RDKit          3D
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid
 34 36  0  0  0  0  0  0  0  0999 V2000
   -2.0106    1.5374   -0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270    0.9144    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9340    1.7798    1.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6519    1.3669    2.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200    3.1188    1.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0951   -0.4054    0.5998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036   -1.2841   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658   -2.5913   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1408   -2.7924    0.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3476   -3.6307   -1.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402   -1.4815   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4853   -0.3914   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478    0.7475    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795    1.4965    0.8344 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    0.8866    0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4570    1.2669    0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5018    0.4390    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846   -0.7548   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952   -1.1366   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379   -0.3061   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570    1.4879   -1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9190    1.0259   -1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078    2.6081   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360    3.6416    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1264   -0.2856    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373   -0.9007   -1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0923   -4.2105   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994   -1.5136   -1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414   -2.4858   -0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8929    2.4450    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148    2.2037    1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5436    0.6958    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0064   -1.4214   -0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450   -2.0700   -0.8352 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
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13  2  1  0
 20 15  1  0
 20 12  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 14 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  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      -0.448   3.051   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.917  -0.374   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.393   1.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.411  -0.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.362   2.235   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.810  -0.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.380   0.450   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.840   0.450   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.856   1.914   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.303  -0.374   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.364   1.914   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       1.435   3.662   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.858   2.235   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       3.610   2.820   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      -0.173   1.090   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0      -0.251  -2.983   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.234  -1.199   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.960   3.877   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.487   4.876   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3    9                                                       
CONECT    6    8   10                                                       
CONECT    7    4    8    9                                                  
CONECT    8    6    7   11                                                  
CONECT    9    5    7   15                                                  
CONECT   10    6   12   16                                                  
CONECT   11    8   14   15                                                  
CONECT   12   10   17   18                                                  
CONECT   13   14   19   20                                                  
CONECT   14    1   11   13   16                                             
CONECT   15    9   11                                                       
CONECT   16   10   14                                                       
CONECT   17   12                                                            
CONECT   18   12                                                            
CONECT   19   13                                                            
CONECT   20   13                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0035115
HETATM    1  C1  UNL     1      -2.011   1.537  -0.896  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.527   0.914   0.384  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.934   1.780   1.509  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.652   1.367   2.455  1.00  0.00           O  
HETATM    5  O2  UNL     1      -1.520   3.119   1.555  1.00  0.00           O  
HETATM    6  N1  UNL     1      -2.095  -0.405   0.600  1.00  0.00           N  
HETATM    7  C4  UNL     1      -1.804  -1.284  -0.506  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.466  -2.591  -0.237  1.00  0.00           C  
HETATM    9  O3  UNL     1      -3.141  -2.792   0.804  1.00  0.00           O  
HETATM   10  O4  UNL     1      -2.348  -3.631  -1.149  1.00  0.00           O  
HETATM   11  C6  UNL     1      -0.340  -1.481  -0.733  1.00  0.00           C  
HETATM   12  C7  UNL     1       0.485  -0.391  -0.137  1.00  0.00           C  
HETATM   13  C8  UNL     1      -0.048   0.748   0.396  1.00  0.00           C  
HETATM   14  N2  UNL     1       0.979   1.496   0.834  1.00  0.00           N  
HETATM   15  C9  UNL     1       2.157   0.887   0.606  1.00  0.00           C  
HETATM   16  C10 UNL     1       3.457   1.267   0.879  1.00  0.00           C  
HETATM   17  C11 UNL     1       4.502   0.439   0.533  1.00  0.00           C  
HETATM   18  C12 UNL     1       4.185  -0.755  -0.082  1.00  0.00           C  
HETATM   19  C13 UNL     1       2.895  -1.137  -0.354  1.00  0.00           C  
HETATM   20  C14 UNL     1       1.838  -0.306  -0.008  1.00  0.00           C  
HETATM   21  H1  UNL     1      -1.257   1.488  -1.712  1.00  0.00           H  
HETATM   22  H2  UNL     1      -2.919   1.026  -1.291  1.00  0.00           H  
HETATM   23  H3  UNL     1      -2.308   2.608  -0.768  1.00  0.00           H  
HETATM   24  H4  UNL     1      -1.336   3.642   0.698  1.00  0.00           H  
HETATM   25  H5  UNL     1      -3.126  -0.286   0.657  1.00  0.00           H  
HETATM   26  H6  UNL     1      -2.237  -0.901  -1.466  1.00  0.00           H  
HETATM   27  H7  UNL     1      -3.092  -4.210  -1.456  1.00  0.00           H  
HETATM   28  H8  UNL     1      -0.099  -1.514  -1.836  1.00  0.00           H  
HETATM   29  H9  UNL     1      -0.041  -2.486  -0.351  1.00  0.00           H  
HETATM   30  H10 UNL     1       0.893   2.445   1.301  1.00  0.00           H  
HETATM   31  H11 UNL     1       3.715   2.204   1.362  1.00  0.00           H  
HETATM   32  H12 UNL     1       5.544   0.696   0.728  1.00  0.00           H  
HETATM   33  H13 UNL     1       5.006  -1.421  -0.361  1.00  0.00           H  
HETATM   34  H14 UNL     1       2.645  -2.070  -0.835  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    6   13
CONECT    3    4    4    5
CONECT    5   24
CONECT    6    7   25
CONECT    7    8   11   26
CONECT    8    9    9   10
CONECT   10   27
CONECT   11   12   28   29
CONECT   12   13   13   20
CONECT   13   14
CONECT   14   15   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

HMDB0035115
     RDKit          3D
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid
 34 36  0  0  0  0  0  0  0  0999 V2000
   -2.0106    1.5374   -0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270    0.9144    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9340    1.7798    1.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6519    1.3669    2.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200    3.1188    1.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0951   -0.4054    0.5998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036   -1.2841   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658   -2.5913   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1408   -2.7924    0.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3476   -3.6307   -1.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402   -1.4815   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4853   -0.3914   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478    0.7475    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795    1.4965    0.8344 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    0.8866    0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4570    1.2669    0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5018    0.4390    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846   -0.7548   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952   -1.1366   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379   -0.3061   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570    1.4879   -1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9190    1.0259   -1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078    2.6081   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360    3.6416    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1264   -0.2856    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373   -0.9007   -1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0923   -4.2105   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994   -1.5136   -1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414   -2.4858   -0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8929    2.4450    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148    2.2037    1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5436    0.6958    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0064   -1.4214   -0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450   -2.0700   -0.8352 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
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13  2  1  0
 20 15  1  0
 20 12  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 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 NMR Assignments View Stereo Labels

Synonyms

Value	Source
(1XI,3S)-1,2,3,4-tetrahydro-1-methyl-b-carboline-1,3-dicarboxylate	Generator
(1XI,3S)-1,2,3,4-tetrahydro-1-methyl-b-carboline-1,3-dicarboxylic acid	Generator
(1XI,3S)-1,2,3,4-tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylate	Generator
(1XI,3S)-1,2,3,4-tetrahydro-1-methyl-β-carboline-1,3-dicarboxylate	Generator
(1XI,3S)-1,2,3,4-tetrahydro-1-methyl-β-carboline-1,3-dicarboxylic acid	Generator
1-Methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1,3-dicarboxylate	HMDB

Chemical Formula

C₁₄H₁₄N₂O₄

Average Molecular Weight

274.272

Monoisotopic Molecular Weight

274.095356946

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC1(NC(CC2=C1NC1=CC=CC=C21)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C14H14N2O4/c1-14(13(19)20)11-8(6-10(16-14)12(17)18)7-4-2-3-5-9(7)15-11/h2-5,10,15-16H,6H2,1H3,(H,17,18)(H,19,20)

InChI Key

ZKGAKYZRRFOFGK-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: HMDB0035115)
Cytoplasm (HMDB: HMDB0035115)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035115)

Source

Exogenous

Exogenous (HMDB: HMDB0035115)

Food

Food (HMDB: HMDB0035115)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035115)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	225 °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	1.47 g/L	ALOGPS
logP	0.31	ALOGPS
logP	-0.96	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	2.67	ChemAxon
pKa (Strongest Basic)	7.08	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	69.95 m³·mol⁻¹	ChemAxon
Polarizability	27.75 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]+	162.72	31661259
DarkChem	[M-H]-	158.526	31661259
DeepCCS	[M-2H]-	196.063	30932474
DeepCCS	[M+Na]+	171.628	30932474
AllCCS	[M+H]+	162.2	32859911
AllCCS	[M+H-H2O]+	158.6	32859911
AllCCS	[M+NH4]+	165.6	32859911
AllCCS	[M+Na]+	166.5	32859911
AllCCS	[M-H]-	164.3	32859911
AllCCS	[M+Na-2H]-	163.9	32859911
AllCCS	[M+HCOO]-	163.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid	CC1(NC(CC2=C1NC1=CC=CC=C21)C(O)=O)C(O)=O	3933.3	Standard polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid	CC1(NC(CC2=C1NC1=CC=CC=C21)C(O)=O)C(O)=O	2225.5	Standard non polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid	CC1(NC(CC2=C1NC1=CC=CC=C21)C(O)=O)C(O)=O	2727.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,1TMS,isomer #1	CC1(C(=O)O)NC(C(=O)O[Si](C)(C)C)CC2=C1[NH]C1=CC=CC=C21	2665.0	Semi standard non polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,1TMS,isomer #2	CC1(C(=O)O[Si](C)(C)C)NC(C(=O)O)CC2=C1[NH]C1=CC=CC=C21	2687.1	Semi standard non polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,1TMS,isomer #3	CC1(C(=O)O)C2=C(CC(C(=O)O)N1[Si](C)(C)C)C1=CC=CC=C1[NH]2	2701.9	Semi standard non polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,1TMS,isomer #4	CC1(C(=O)O)NC(C(=O)O)CC2=C1N([Si](C)(C)C)C1=CC=CC=C21	2659.8	Semi standard non polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,2TMS,isomer #1	CC1(C(=O)O[Si](C)(C)C)NC(C(=O)O[Si](C)(C)C)CC2=C1[NH]C1=CC=CC=C21	2627.6	Semi standard non polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,2TMS,isomer #2	CC1(C(=O)O)C2=C(CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C)C1=CC=CC=C1[NH]2	2675.4	Semi standard non polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,2TMS,isomer #3	CC1(C(=O)O)NC(C(=O)O[Si](C)(C)C)CC2=C1N([Si](C)(C)C)C1=CC=CC=C21	2618.7	Semi standard non polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,2TMS,isomer #4	CC1(C(=O)O[Si](C)(C)C)C2=C(CC(C(=O)O)N1[Si](C)(C)C)C1=CC=CC=C1[NH]2	2672.3	Semi standard non polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,2TMS,isomer #5	CC1(C(=O)O[Si](C)(C)C)NC(C(=O)O)CC2=C1N([Si](C)(C)C)C1=CC=CC=C21	2641.7	Semi standard non polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,2TMS,isomer #6	CC1(C(=O)O)C2=C(CC(C(=O)O)N1[Si](C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C	2624.7	Semi standard non polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,3TMS,isomer #1	CC1(C(=O)O[Si](C)(C)C)C2=C(CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C)C1=CC=CC=C1[NH]2	2660.2	Semi standard non polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,3TMS,isomer #1	CC1(C(=O)O[Si](C)(C)C)C2=C(CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C)C1=CC=CC=C1[NH]2	2529.3	Standard non polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,3TMS,isomer #2	CC1(C(=O)O[Si](C)(C)C)NC(C(=O)O[Si](C)(C)C)CC2=C1N([Si](C)(C)C)C1=CC=CC=C21	2640.6	Semi standard non polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,3TMS,isomer #2	CC1(C(=O)O[Si](C)(C)C)NC(C(=O)O[Si](C)(C)C)CC2=C1N([Si](C)(C)C)C1=CC=CC=C21	2463.2	Standard non polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,3TMS,isomer #3	CC1(C(=O)O)C2=C(CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C	2647.6	Semi standard non polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,3TMS,isomer #3	CC1(C(=O)O)C2=C(CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C	2540.8	Standard non polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,3TMS,isomer #4	CC1(C(=O)O[Si](C)(C)C)C2=C(CC(C(=O)O)N1[Si](C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C	2639.3	Semi standard non polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,3TMS,isomer #4	CC1(C(=O)O[Si](C)(C)C)C2=C(CC(C(=O)O)N1[Si](C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C	2557.3	Standard non polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,4TMS,isomer #1	CC1(C(=O)O[Si](C)(C)C)C2=C(CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C	2670.9	Semi standard non polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,4TMS,isomer #1	CC1(C(=O)O[Si](C)(C)C)C2=C(CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C	2609.1	Standard non polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,1TBDMS,isomer #1	CC1(C(=O)O)NC(C(=O)O[Si](C)(C)C(C)(C)C)CC2=C1[NH]C1=CC=CC=C21	2961.8	Semi standard non polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,1TBDMS,isomer #2	CC1(C(=O)O[Si](C)(C)C(C)(C)C)NC(C(=O)O)CC2=C1[NH]C1=CC=CC=C21	2969.4	Semi standard non polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,1TBDMS,isomer #3	CC1(C(=O)O)C2=C(CC(C(=O)O)N1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1[NH]2	2995.9	Semi standard non polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,1TBDMS,isomer #4	CC1(C(=O)O)NC(C(=O)O)CC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	2932.5	Semi standard non polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,2TBDMS,isomer #1	CC1(C(=O)O[Si](C)(C)C(C)(C)C)NC(C(=O)O[Si](C)(C)C(C)(C)C)CC2=C1[NH]C1=CC=CC=C21	3135.2	Semi standard non polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,2TBDMS,isomer #2	CC1(C(=O)O)C2=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1[NH]2	3194.1	Semi standard non polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,2TBDMS,isomer #3	CC1(C(=O)O)NC(C(=O)O[Si](C)(C)C(C)(C)C)CC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	3111.6	Semi standard non polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,2TBDMS,isomer #4	CC1(C(=O)O[Si](C)(C)C(C)(C)C)C2=C(CC(C(=O)O)N1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1[NH]2	3186.4	Semi standard non polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,2TBDMS,isomer #5	CC1(C(=O)O[Si](C)(C)C(C)(C)C)NC(C(=O)O)CC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	3121.2	Semi standard non polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,2TBDMS,isomer #6	CC1(C(=O)O)C2=C(CC(C(=O)O)N1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C	3137.8	Semi standard non polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,3TBDMS,isomer #1	CC1(C(=O)O[Si](C)(C)C(C)(C)C)C2=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1[NH]2	3356.4	Semi standard non polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,3TBDMS,isomer #1	CC1(C(=O)O[Si](C)(C)C(C)(C)C)C2=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1[NH]2	3167.4	Standard non polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,3TBDMS,isomer #2	CC1(C(=O)O[Si](C)(C)C(C)(C)C)NC(C(=O)O[Si](C)(C)C(C)(C)C)CC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	3231.5	Semi standard non polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,3TBDMS,isomer #2	CC1(C(=O)O[Si](C)(C)C(C)(C)C)NC(C(=O)O[Si](C)(C)C(C)(C)C)CC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	3048.7	Standard non polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,3TBDMS,isomer #3	CC1(C(=O)O)C2=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C	3311.0	Semi standard non polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,3TBDMS,isomer #3	CC1(C(=O)O)C2=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C	3151.4	Standard non polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,3TBDMS,isomer #4	CC1(C(=O)O[Si](C)(C)C(C)(C)C)C2=C(CC(C(=O)O)N1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C	3293.8	Semi standard non polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,3TBDMS,isomer #4	CC1(C(=O)O[Si](C)(C)C(C)(C)C)C2=C(CC(C(=O)O)N1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C	3176.9	Standard non polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,4TBDMS,isomer #1	CC1(C(=O)O[Si](C)(C)C(C)(C)C)C2=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C	3429.3	Semi standard non polar	33892256
(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid,4TBDMS,isomer #1	CC1(C(=O)O[Si](C)(C)C(C)(C)C)C2=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C	3383.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-2590000000-817ba92e5554a02a2425	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid GC-MS (2 TMS) - 70eV, Positive	splash10-0fg9-9224200000-fea23e084ce194300d45	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-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 - (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid 10V, Positive-QTOF	splash10-004i-0090000000-03cc60b58b14aa1d6a63	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid 20V, Positive-QTOF	splash10-0059-0890000000-5fc00a01e727215daada	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid 40V, Positive-QTOF	splash10-001i-0910000000-7d7360c3cec01b61e6d5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid 10V, Negative-QTOF	splash10-00b9-0090000000-bc7bb7dc3b82da518a39	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid 20V, Negative-QTOF	splash10-004i-0390000000-39ba9855837105da4726	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid 40V, Negative-QTOF	splash10-0040-1920000000-5b82623a42286b550368	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid 10V, Positive-QTOF	splash10-056r-0090000000-5eb310dabdb40011ff63	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid 20V, Positive-QTOF	splash10-004r-0490000000-7427ad55c44a3dcc4ac3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid 40V, Positive-QTOF	splash10-053r-0910000000-138880c9aec133f172ba	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid 10V, Negative-QTOF	splash10-00gi-0290000000-f6e5d462834bc2557273	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid 20V, Negative-QTOF	splash10-01u9-0790000000-411cc06c65cd4d12245d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid 40V, Negative-QTOF	splash10-00kf-1900000000-de43406fd5eb47833a61	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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

FDB013746

KNApSAcK ID

Not Available

Chemspider ID

231414

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

263426

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

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

Showing metabocard for (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid (HMDB0035115)

MOL for HMDB0035115 ((1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid)

3D MOL for HMDB0035115 ((1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid)

3D SDF for HMDB0035115 ((1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid)

3D-SDF for HMDB0035115 ((1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid)

PDB for HMDB0035115 ((1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid)

3D PDB for HMDB0035115 ((1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid)

SMILES for HMDB0035115 ((1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid)

INCHI for HMDB0035115 ((1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid)

Structure for HMDB0035115 ((1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid)

3D Structure for HMDB0035115 ((1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra