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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:12:39 UTC

Update Date

2022-03-07 02:55:34 UTC

HMDB ID

HMDB0037942

Secondary Accession Numbers

HMDB37942

Metabolite Identification

Common Name

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

Description

(1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid is found in alcoholic beverages. (1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid is widespread in many foodstuffs especially fruit juices, jams and fermented foods or beverages including beer and soy sauce. Also present in the toxic fly agaric mushroom (Amanita muscaria). (1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid is formed by Pictet-Spengler condensation between acetaldehyde and L-tryptophan in nature or during food processing.

Structure

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

HMDB0037942
     RDKit          3D
(1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid
 31 33  0  0  0  0  0  0  0  0999 V2000
   -1.5510   -2.5979    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436   -1.6183   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240   -0.7368   -1.0363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428    0.4467   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469    1.3803   -0.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9148    1.0883   -1.8731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876    2.6415   -0.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583    1.1647   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403    0.3200   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403   -0.9906   -0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821   -1.5187   -0.5263 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.5634   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496   -0.6110   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3185    0.5385    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053    1.7206    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270    1.7727    0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804    0.6116    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259   -3.0410   -0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297   -2.0857    1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399   -3.4308    0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786   -2.2798   -1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5407   -0.6189   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501    0.1843    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4381    2.7557    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415    2.0002   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776    1.7077    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575   -2.5024   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1826   -1.5360   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3926    0.5212    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1064    2.6309    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6366    2.6465    0.5475 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  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10  2  1  0
 17 12  1  0
 17  9  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  4 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
M  END


  Mrv0541 05061310062D          

 17 19  0  0  0  0            999 V2000
    0.2046    1.9817    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
    0.4595    1.1971    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
   -0.0925    0.5840    0.0000 N   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
   -0.1347   -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
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  1  1  0  0  0  0
  8  4  2  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037942

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1NC(CC2=C1NC1=CC=CC=C21)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17)

> <INCHI_KEY>
ZUPHXNBLQCSEIA-UHFFFAOYSA-N

> <FORMULA>
C13H14N2O2

> <MOLECULAR_WEIGHT>
230.2625

> <EXACT_MASS>
230.105527702

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.795673968979642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
-0.7722599446673477

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.313952068760873

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0252906797514934

> <JCHEM_PKA_STRONGEST_BASIC>
9.080034155138645

> <JCHEM_POLAR_SURFACE_AREA>
65.12

> <JCHEM_REFRACTIVITY>
63.82829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.45e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037942
     RDKit          3D
(1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid
 31 33  0  0  0  0  0  0  0  0999 V2000
   -1.5510   -2.5979    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436   -1.6183   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240   -0.7368   -1.0363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428    0.4467   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469    1.3803   -0.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9148    1.0883   -1.8731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876    2.6415   -0.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583    1.1647   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403    0.3200   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403   -0.9906   -0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821   -1.5187   -0.5263 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.5634   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496   -0.6110   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3185    0.5385    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053    1.7206    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270    1.7727    0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804    0.6116    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259   -3.0410   -0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297   -2.0857    1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399   -3.4308    0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786   -2.2798   -1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5407   -0.6189   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501    0.1843    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4381    2.7557    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415    2.0002   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776    1.7077    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575   -2.5024   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1826   -1.5360   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3926    0.5212    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1064    2.6309    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6366    2.6465    0.5475 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  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10  2  1  0
 17 12  1  0
 17  9  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  4 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 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       0.382   3.699   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       0.858   2.235   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.380   0.450   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.840   0.450   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.856   1.914   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.303  -0.374   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.364   1.914   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.727  -1.519   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.173   1.090   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       3.610   2.820   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
CONECT    1    7                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3   10                                                       
CONECT    6    9   11                                                       
CONECT    7    1   12   14                                                  
CONECT    8    4    9   10                                                  
CONECT    9    6    8   12                                                  
CONECT   10    5    8   15                                                  
CONECT   11    6   13   14                                                  
CONECT   12    7    9   15                                                  
CONECT   13   11   16   17                                                  
CONECT   14    7   11                                                       
CONECT   15   10   12                                                       
CONECT   16   13                                                            
CONECT   17   13                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0037942
HETATM    1  C1  UNL     1      -1.551  -2.598   0.275  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.144  -1.618  -0.838  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.224  -0.737  -1.036  1.00  0.00           N  
HETATM    4  C3  UNL     1      -2.243   0.447  -0.248  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.247   1.380  -0.848  1.00  0.00           C  
HETATM    6  O1  UNL     1      -3.915   1.088  -1.873  1.00  0.00           O  
HETATM    7  O2  UNL     1      -3.488   2.641  -0.280  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.958   1.165  -0.120  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.240   0.320  -0.195  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.140  -0.991  -0.535  1.00  0.00           C  
HETATM   11  N2  UNL     1       1.382  -1.519  -0.526  1.00  0.00           N  
HETATM   12  C8  UNL     1       2.272  -0.563  -0.186  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.650  -0.611  -0.041  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.318   0.539   0.323  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.605   1.721   0.539  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.227   1.773   0.395  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.580   0.612   0.031  1.00  0.00           C  
HETATM   18  H1  UNL     1      -2.526  -3.041  -0.049  1.00  0.00           H  
HETATM   19  H2  UNL     1      -1.730  -2.086   1.223  1.00  0.00           H  
HETATM   20  H3  UNL     1      -0.840  -3.431   0.351  1.00  0.00           H  
HETATM   21  H4  UNL     1      -1.079  -2.280  -1.755  1.00  0.00           H  
HETATM   22  H5  UNL     1      -2.541  -0.619  -2.017  1.00  0.00           H  
HETATM   23  H6  UNL     1      -2.650   0.184   0.760  1.00  0.00           H  
HETATM   24  H7  UNL     1      -4.438   2.756   0.101  1.00  0.00           H  
HETATM   25  H8  UNL     1      -0.842   2.000  -0.863  1.00  0.00           H  
HETATM   26  H9  UNL     1      -0.978   1.708   0.873  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.658  -2.502  -0.742  1.00  0.00           H  
HETATM   28  H11 UNL     1       4.183  -1.536  -0.213  1.00  0.00           H  
HETATM   29  H12 UNL     1       5.393   0.521   0.441  1.00  0.00           H  
HETATM   30  H13 UNL     1       4.106   2.631   0.824  1.00  0.00           H  
HETATM   31  H14 UNL     1       1.637   2.646   0.547  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   10   21
CONECT    3    4   22
CONECT    4    5    8   23
CONECT    5    6    6    7
CONECT    7   24
CONECT    8    9   25   26
CONECT    9   10   10   17
CONECT   10   11
CONECT   11   12   27
CONECT   12   13   13   17
CONECT   13   14   28
CONECT   14   15   15   29
CONECT   15   16   30
CONECT   16   17   17   31
END

HMDB0037942
     RDKit          3D
(1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid
 31 33  0  0  0  0  0  0  0  0999 V2000
   -1.5510   -2.5979    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436   -1.6183   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240   -0.7368   -1.0363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428    0.4467   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469    1.3803   -0.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9148    1.0883   -1.8731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876    2.6415   -0.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583    1.1647   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403    0.3200   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403   -0.9906   -0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821   -1.5187   -0.5263 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.5634   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496   -0.6110   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3185    0.5385    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053    1.7206    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270    1.7727    0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804    0.6116    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259   -3.0410   -0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297   -2.0857    1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399   -3.4308    0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786   -2.2798   -1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5407   -0.6189   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501    0.1843    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4381    2.7557    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415    2.0002   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776    1.7077    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575   -2.5024   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1826   -1.5360   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3926    0.5212    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1064    2.6309    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6366    2.6465    0.5475 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  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10  2  1  0
 17 12  1  0
 17  9  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  4 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(1XI,3xi)-1,2,3,4-tetrahydro-1-methyl-b-carboline-3-carboxylate	Generator
(1XI,3xi)-1,2,3,4-tetrahydro-1-methyl-b-carboline-3-carboxylic acid	Generator
(1XI,3xi)-1,2,3,4-tetrahydro-1-methyl-beta-carboline-3-carboxylate	Generator
(1XI,3xi)-1,2,3,4-tetrahydro-1-methyl-β-carboline-3-carboxylate	Generator
(1XI,3xi)-1,2,3,4-tetrahydro-1-methyl-β-carboline-3-carboxylic acid	Generator
MTCA	HMDB
1-Methyl-1,2,3,4-tetrahydro-beta-carboline-3-carboxylic acid	HMDB
1-Methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate	HMDB

Chemical Formula

C₁₃H₁₄N₂O₂

Average Molecular Weight

230.2625

Monoisotopic Molecular Weight

230.105527702

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC1NC(CC2=C1NC1=CC=CC=C21)C(O)=O

InChI Identifier

InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17)

InChI Key

ZUPHXNBLQCSEIA-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
Benzenoid
Heteroaromatic compound
Pyrrole
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Secondary amine
Amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037942)
Cytoplasm (HMDB: HMDB0037942)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037942)

Source

Exogenous

Exogenous (HMDB: HMDB0037942)

Food

Food (HMDB: HMDB0037942)

Vegetable

Mushroom

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Plant (HMDB: HMDB0037942)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037942)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	290 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.74 g/L	ALOGPS
logP	0.04	ALOGPS
logP	-0.77	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	2.03	ChemAxon
pKa (Strongest Basic)	9.08	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	65.12 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	63.83 m³·mol⁻¹	ChemAxon
Polarizability	24.8 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]+	152.776	31661259
DarkChem	[M-H]-	149.363	31661259
DeepCCS	[M-2H]-	182.703	30932474
DeepCCS	[M+Na]+	157.658	30932474
AllCCS	[M+H]+	153.8	32859911
AllCCS	[M+H-H2O]+	149.8	32859911
AllCCS	[M+NH4]+	157.5	32859911
AllCCS	[M+Na]+	158.5	32859911
AllCCS	[M-H]-	156.5	32859911
AllCCS	[M+Na-2H]-	156.2	32859911
AllCCS	[M+HCOO]-	156.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	3.56 minutes	32390414
Predicted by Siyang on May 30, 2022	9.7951 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.32 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	969.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	258.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	88.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	95.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	293.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	282.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	652.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	621.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	296.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	812.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	183.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	206.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	445.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	377.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	210.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid	CC1NC(CC2=C1NC1=CC=CC=C21)C(O)=O	3776.5	Standard polar	33892256
(1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid	CC1NC(CC2=C1NC1=CC=CC=C21)C(O)=O	2176.8	Standard non polar	33892256
(1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid	CC1NC(CC2=C1NC1=CC=CC=C21)C(O)=O	2411.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid,1TMS,isomer #1	CC1NC(C(=O)O[Si](C)(C)C)CC2=C1[NH]C1=CC=CC=C21	2359.6	Semi standard non polar	33892256
(1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid,1TMS,isomer #2	CC1C2=C(CC(C(=O)O)N1[Si](C)(C)C)C1=CC=CC=C1[NH]2	2438.7	Semi standard non polar	33892256
(1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid,1TMS,isomer #3	CC1NC(C(=O)O)CC2=C1N([Si](C)(C)C)C1=CC=CC=C21	2417.2	Semi standard non polar	33892256
(1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid,2TMS,isomer #1	CC1C2=C(CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C)C1=CC=CC=C1[NH]2	2426.3	Semi standard non polar	33892256
(1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid,2TMS,isomer #1	CC1C2=C(CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C)C1=CC=CC=C1[NH]2	2257.3	Standard non polar	33892256
(1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid,2TMS,isomer #2	CC1NC(C(=O)O[Si](C)(C)C)CC2=C1N([Si](C)(C)C)C1=CC=CC=C21	2365.3	Semi standard non polar	33892256
(1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid,2TMS,isomer #2	CC1NC(C(=O)O[Si](C)(C)C)CC2=C1N([Si](C)(C)C)C1=CC=CC=C21	2164.1	Standard non polar	33892256
(1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid,2TMS,isomer #3	CC1C2=C(CC(C(=O)O)N1[Si](C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C	2377.7	Semi standard non polar	33892256
(1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid,2TMS,isomer #3	CC1C2=C(CC(C(=O)O)N1[Si](C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C	2263.8	Standard non polar	33892256
(1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid,3TMS,isomer #1	CC1C2=C(CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C	2395.9	Semi standard non polar	33892256
(1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid,3TMS,isomer #1	CC1C2=C(CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C	2316.9	Standard non polar	33892256
(1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid,1TBDMS,isomer #1	CC1NC(C(=O)O[Si](C)(C)C(C)(C)C)CC2=C1[NH]C1=CC=CC=C21	2622.5	Semi standard non polar	33892256
(1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid,1TBDMS,isomer #2	CC1C2=C(CC(C(=O)O)N1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1[NH]2	2739.7	Semi standard non polar	33892256
(1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid,1TBDMS,isomer #3	CC1NC(C(=O)O)CC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	2662.9	Semi standard non polar	33892256
(1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid,2TBDMS,isomer #1	CC1C2=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	2906.1	Semi standard non polar	33892256
(1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid,2TBDMS,isomer #1	CC1C2=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	2725.9	Standard non polar	33892256
(1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid,2TBDMS,isomer #2	CC1NC(C(=O)O[Si](C)(C)C(C)(C)C)CC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	2775.9	Semi standard non polar	33892256
(1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid,2TBDMS,isomer #2	CC1NC(C(=O)O[Si](C)(C)C(C)(C)C)CC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	2600.2	Standard non polar	33892256
(1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid,2TBDMS,isomer #3	CC1C2=C(CC(C(=O)O)N1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C	2827.6	Semi standard non polar	33892256
(1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid,2TBDMS,isomer #3	CC1C2=C(CC(C(=O)O)N1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C	2712.7	Standard non polar	33892256
(1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid,3TBDMS,isomer #1	CC1C2=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	2977.4	Semi standard non polar	33892256
(1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid,3TBDMS,isomer #1	CC1C2=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	2952.0	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,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aou-1930000000-7a78c37d340d68524ffa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid GC-MS (1 TMS) - 70eV, Positive	splash10-000i-7940000000-9ec7bb65f7ecad46c397	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic 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,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid 10V, Positive-QTOF	splash10-001i-0490000000-6920716b3a40419c8884	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid 20V, Positive-QTOF	splash10-053i-0910000000-09a8091ac6df02ac47f6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid 40V, Positive-QTOF	splash10-001i-0900000000-661d888d0936cb5ce873	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid 10V, Negative-QTOF	splash10-004i-0290000000-9c8452fa2dde716857dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid 20V, Negative-QTOF	splash10-004r-0970000000-d588c12af965ad276cbc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid 40V, Negative-QTOF	splash10-02uc-1910000000-5fff8901fdedaae39a15	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid 10V, Positive-QTOF	splash10-01q9-0090000000-63e90ed2e8db2c9f00a3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid 20V, Positive-QTOF	splash10-01q0-0970000000-a8456924d6d5b96e5c5f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid 40V, Positive-QTOF	splash10-0006-0900000000-717e5e29f748bc675154	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid 10V, Negative-QTOF	splash10-004i-0390000000-b42178cf9913e5b6d90e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid 20V, Negative-QTOF	splash10-004r-0790000000-f1ce5d76e222df217ddb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid 40V, Negative-QTOF	splash10-0006-1900000000-cd7884b0a308795112a2	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB017111

KNApSAcK ID

Not Available

Chemspider ID

66213

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73530

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,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid (HMDB0037942)

MOL for HMDB0037942 ((1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid)

3D MOL for HMDB0037942 ((1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid)

3D SDF for HMDB0037942 ((1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid)

3D-SDF for HMDB0037942 ((1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid)

PDB for HMDB0037942 ((1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid)

3D PDB for HMDB0037942 ((1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid)

SMILES for HMDB0037942 ((1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid)

INCHI for HMDB0037942 ((1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid)

Structure for HMDB0037942 ((1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid)

3D Structure for HMDB0037942 ((1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra