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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:58 UTC

Update Date

2023-02-21 17:19:18 UTC

HMDB ID

HMDB0029836

Secondary Accession Numbers

HMDB29836

Metabolite Identification

Common Name

1,2,3,4-Tetrahydro-2-methyl-b-carboline

Description

1,2,3,4-Tetrahydro-2-methyl-b-carboline, also known as 2-methyl-1,2,3,4-tetrahydro-beta-carboline or 2-methyltryptoline, belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. Based on a literature review very few articles have been published on 1,2,3,4-Tetrahydro-2-methyl-b-carboline.

Structure

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

HMDB0029836
     RDKit          3D
1,2,3,4-Tetrahydro-2-methyl-b-carboline
 28 30  0  0  0  0  0  0  0  0999 V2000
   -3.6678    0.1233    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6596    0.1823   -0.3642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   -1.0991   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620   -1.1838   -1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547   -0.2400   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3724    0.9261    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356    1.6041    0.5618 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.9005    0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953    1.1279    0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618    0.1862    0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983   -0.9911   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966   -1.2251   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233   -0.2830   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898    1.2539   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5712    0.6976    0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9982   -0.9189    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2986    0.5083    1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801   -1.6954    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257   -1.6509   -1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937   -2.2302   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -0.9988   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057    2.5330    1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224    2.0602    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0803    0.3905    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012   -1.7027   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158   -2.1268   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362    1.8712    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8783    1.9804   -0.9802 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
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14  2  1  0
 13  5  1  0
 13  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  7 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 14 27  1  0
 14 28  1  0
M  END

  Mrv0541 02241215032D          

 14 16  0  0  0  0            999 V2000
    0.4946    1.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546   -0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496    0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    1.2371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    1.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246    0.5771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -1.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029836

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCC2=C(C1)NC1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2/c1-14-7-6-10-9-4-2-3-5-11(9)13-12(10)8-14/h2-5,13H,6-8H2,1H3

> <INCHI_KEY>
JOFKCNJIUXPJAC-UHFFFAOYSA-N

> <FORMULA>
C12H14N2

> <MOLECULAR_WEIGHT>
186.253

> <EXACT_MASS>
186.115698458

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.969912389360736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.9732942060000003

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.448722090420933

> <JCHEM_PKA_STRONGEST_BASIC>
6.917092080291092

> <JCHEM_POLAR_SURFACE_AREA>
19.03

> <JCHEM_REFRACTIVITY>
58.874300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0029836
     RDKit          3D
1,2,3,4-Tetrahydro-2-methyl-b-carboline
 28 30  0  0  0  0  0  0  0  0999 V2000
   -3.6678    0.1233    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6596    0.1823   -0.3642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   -1.0991   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620   -1.1838   -1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547   -0.2400   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3724    0.9261    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356    1.6041    0.5618 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.9005    0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953    1.1279    0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618    0.1862    0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983   -0.9911   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966   -1.2251   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233   -0.2830   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898    1.2539   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5712    0.6976    0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9982   -0.9189    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2986    0.5083    1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801   -1.6954    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257   -1.6509   -1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937   -2.2302   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -0.9988   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057    2.5330    1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224    2.0602    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0803    0.3905    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012   -1.7027   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158   -2.1268   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362    1.8712    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8783    1.9804   -0.9802 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
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14  2  1  0
 13  5  1  0
 13  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  7 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 14 27  1  0
 14 28  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.923   2.463   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.001   1.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.615  -0.153   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.155  -0.307   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.079   0.923   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.463   2.309   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.233   3.541   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -1.539   1.077   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.847  -0.461   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.615  -1.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.615  -2.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.847  -3.541   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.233  -2.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.233  -1.231   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    2    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    3    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14    9   13                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   32    0
END

COMPND    HMDB0029836
HETATM    1  C1  UNL     1      -3.668   0.123   0.680  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.660   0.182  -0.364  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.141  -1.099  -0.585  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.762  -1.184  -1.149  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.155  -0.240  -0.479  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.372   0.926   0.008  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.636   1.604   0.562  1.00  0.00           N  
HETATM    8  C6  UNL     1       1.786   0.901   0.440  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.095   1.128   0.825  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.062   0.186   0.544  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.798  -0.991  -0.112  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.497  -1.225  -0.499  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.523  -0.283  -0.219  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.790   1.254  -0.116  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.571   0.698   0.401  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.998  -0.919   0.864  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.299   0.508   1.651  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.180  -1.695   0.368  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.826  -1.651  -1.289  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.394  -2.230  -0.986  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.702  -0.999  -2.237  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.606   2.533   1.030  1.00  0.00           H  
HETATM   23  H9  UNL     1       3.322   2.060   1.348  1.00  0.00           H  
HETATM   24  H10 UNL     1       5.080   0.391   0.858  1.00  0.00           H  
HETATM   25  H11 UNL     1       4.601  -1.703  -0.310  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.216  -2.127  -1.018  1.00  0.00           H  
HETATM   27  H13 UNL     1      -2.136   1.871   0.766  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.878   1.980  -0.980  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   14
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6    6   13
CONECT    6    7   14
CONECT    7    8   22
CONECT    8    9    9   13
CONECT    9   10   23
CONECT   10   11   11   24
CONECT   11   12   25
CONECT   12   13   13   26
CONECT   14   27   28
END

HMDB0029836
     RDKit          3D
1,2,3,4-Tetrahydro-2-methyl-b-carboline
 28 30  0  0  0  0  0  0  0  0999 V2000
   -3.6678    0.1233    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6596    0.1823   -0.3642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   -1.0991   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620   -1.1838   -1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547   -0.2400   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3724    0.9261    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356    1.6041    0.5618 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.9005    0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953    1.1279    0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618    0.1862    0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983   -0.9911   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966   -1.2251   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233   -0.2830   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898    1.2539   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5712    0.6976    0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9982   -0.9189    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2986    0.5083    1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801   -1.6954    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257   -1.6509   -1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937   -2.2302   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -0.9988   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057    2.5330    1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224    2.0602    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0803    0.3905    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012   -1.7027   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158   -2.1268   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362    1.8712    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8783    1.9804   -0.9802 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
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14  2  1  0
 13  5  1  0
 13  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  7 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 14 27  1  0
 14 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,3,4,9-Tetrahydro-2-methyl-1H-pyrido[3,4-b]indole	HMDB
2,3,4,9-Tetrahydro-2-methyl-1H-pyrido[3,4-b]indole, 9ci	HMDB
2-Methyl-1,2,3,4-tetrahydro-beta-carboline	HMDB
2-Methyl-9H-1,2,3,4-tetrahydropyrido(3,4-b) indole	HMDB
2-Methyltryptoline	HMDB
2-Methyltetrahydro-beta-carboline	HMDB

Chemical Formula

C₁₂H₁₄N₂

Average Molecular Weight

186.253

Monoisotopic Molecular Weight

186.115698458

IUPAC Name

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

Traditional Name

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

CAS Registry Number

13100-00-0

SMILES

CN1CCC2=C(C1)NC1=C2C=CC=C1

InChI Identifier

InChI=1S/C12H14N2/c1-14-7-6-10-9-4-2-3-5-11(9)13-12(10)8-14/h2-5,13H,6-8H2,1H3

InChI Key

JOFKCNJIUXPJAC-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Beta carbolines

Alternative Parents

Substituents

Beta-carboline
3-alkylindole
Indole
Aralkylamine
Benzenoid
Pyrrole
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Azacycle
Hydrocarbon derivative
Amine
Organonitrogen compound
Organopnictogen compound
Organic nitrogen 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: HMDB0029836)
Cytoplasm (HMDB: HMDB0029836)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029836)

Source

Endogenous

Endogenous (HMDB: HMDB0029836)

Plant

Plant (HMDB: HMDB0029836)

Exogenous

Food

Food (HMDB: HMDB0029836)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0029836)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	216 - 218 °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	1.51 g/L	ALOGPS
logP	1.83	ALOGPS
logP	1.97	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	16.45	ChemAxon
pKa (Strongest Basic)	6.92	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	19.03 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	58.87 m³·mol⁻¹	ChemAxon
Polarizability	21.97 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	142.736	31661259
DarkChem	[M-H]-	143.464	31661259
DeepCCS	[M+H]+	140.976	30932474
DeepCCS	[M-H]-	138.581	30932474
DeepCCS	[M-2H]-	173.669	30932474
DeepCCS	[M+Na]+	148.319	30932474
AllCCS	[M+H]+	140.0	32859911
AllCCS	[M+H-H2O]+	135.5	32859911
AllCCS	[M+NH4]+	144.1	32859911
AllCCS	[M+Na]+	145.3	32859911
AllCCS	[M-H]-	146.5	32859911
AllCCS	[M+Na-2H]-	146.5	32859911
AllCCS	[M+HCOO]-	146.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2,3,4-Tetrahydro-2-methyl-b-carboline	CN1CCC2=C(C1)NC1=C2C=CC=C1	3119.7	Standard polar	33892256
1,2,3,4-Tetrahydro-2-methyl-b-carboline	CN1CCC2=C(C1)NC1=C2C=CC=C1	1823.6	Standard non polar	33892256
1,2,3,4-Tetrahydro-2-methyl-b-carboline	CN1CCC2=C(C1)NC1=C2C=CC=C1	1920.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,2,3,4-Tetrahydro-2-methyl-b-carboline,1TMS,isomer #1	CN1CCC2=C(C1)N([Si](C)(C)C)C1=CC=CC=C21	1985.8	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-2-methyl-b-carboline,1TMS,isomer #1	CN1CCC2=C(C1)N([Si](C)(C)C)C1=CC=CC=C21	1797.3	Standard non polar	33892256
1,2,3,4-Tetrahydro-2-methyl-b-carboline,1TBDMS,isomer #1	CN1CCC2=C(C1)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	2208.7	Semi standard non polar	33892256
1,2,3,4-Tetrahydro-2-methyl-b-carboline,1TBDMS,isomer #1	CN1CCC2=C(C1)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	2041.6	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-2-methyl-b-carboline GC-MS (Non-derivatized) - 70eV, Positive	splash10-059l-0900000000-17e0c2b3e897cb825a17	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,3,4-Tetrahydro-2-methyl-b-carboline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,3,4-Tetrahydro-2-methyl-b-carboline 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-2-methyl-b-carboline LC-ESI-qTof , Positive-QTOF	splash10-0006-0900000000-873009d80ab6139a2646	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-2-methyl-b-carboline , positive-QTOF	splash10-0006-0900000000-873009d80ab6139a2646	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-2-methyl-b-carboline 10V, Positive-QTOF	splash10-000i-0900000000-3c34c6993f5b84e66d8f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-2-methyl-b-carboline 20V, Positive-QTOF	splash10-000l-0900000000-75cdcce2ea2b5e7d8d71	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-2-methyl-b-carboline 40V, Positive-QTOF	splash10-0006-1900000000-de206793800039ecb7d4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-2-methyl-b-carboline 10V, Negative-QTOF	splash10-000i-0900000000-3213b6c1eb1228baa9c6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-2-methyl-b-carboline 20V, Negative-QTOF	splash10-000i-0900000000-4d6d380f6e861446345e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-2-methyl-b-carboline 40V, Negative-QTOF	splash10-0903-1900000000-3599be93bb7b196c2e13	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-2-methyl-b-carboline 10V, Positive-QTOF	splash10-000i-0900000000-1768e9f778391fc71b8c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-2-methyl-b-carboline 20V, Positive-QTOF	splash10-000i-0900000000-f23d38608ac3fccc15ae	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-2-methyl-b-carboline 40V, Positive-QTOF	splash10-052f-2900000000-ddeb6d1f4edc30f6652f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-2-methyl-b-carboline 10V, Negative-QTOF	splash10-000i-0900000000-518da453fd1641c12549	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-2-methyl-b-carboline 20V, Negative-QTOF	splash10-000i-0900000000-518da453fd1641c12549	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-2-methyl-b-carboline 40V, Negative-QTOF	splash10-0019-0900000000-e569375ade5af11f46b3	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX 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

FDB001051

KNApSAcK ID

C00050677

Chemspider ID

108744

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

121896

PDB ID

Not Available

ChEBI ID

213990

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-2-methyl-b-carboline (HMDB0029836)

MOL for HMDB0029836 (1,2,3,4-Tetrahydro-2-methyl-b-carboline)

3D MOL for HMDB0029836 (1,2,3,4-Tetrahydro-2-methyl-b-carboline)

3D SDF for HMDB0029836 (1,2,3,4-Tetrahydro-2-methyl-b-carboline)

3D-SDF for HMDB0029836 (1,2,3,4-Tetrahydro-2-methyl-b-carboline)

PDB for HMDB0029836 (1,2,3,4-Tetrahydro-2-methyl-b-carboline)

3D PDB for HMDB0029836 (1,2,3,4-Tetrahydro-2-methyl-b-carboline)

SMILES for HMDB0029836 (1,2,3,4-Tetrahydro-2-methyl-b-carboline)

INCHI for HMDB0029836 (1,2,3,4-Tetrahydro-2-methyl-b-carboline)

Structure for HMDB0029836 (1,2,3,4-Tetrahydro-2-methyl-b-carboline)

3D Structure for HMDB0029836 (1,2,3,4-Tetrahydro-2-methyl-b-carboline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra