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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:23 UTC

Update Date

2022-03-07 02:53:34 UTC

HMDB ID

HMDB0033035

Secondary Accession Numbers

HMDB33035

Metabolite Identification

Common Name

Tejedine

Description

Tejedine belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. Tejedine has been detected, but not quantified in, several different foods, such as red tea, teas (Camellia sinensis), black tea, herbal tea, and green tea. This could make tejedine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Tejedine.

Structure

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


  Mrv0541 05061306522D          

 49 54  0  0  0  0            999 V2000
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 49 36  1  0  0  0  0
M  END

HMDB0033035
     RDKit          3D
Tejedine
 89 94  0  0  0  0  0  0  0  0999 V2000
   11.2889    3.6722   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4610    2.5522   -0.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061306522D          

 49 54  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0033035

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=CC(OC2=CC=C(CC3N(C)CCC4=CC(OC)=C(OC)C(OC5=C(OC)C=C6CCN(C)C(=O)C6=C5)=C34)C=C2)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H40N2O9/c1-39-15-14-24-19-33(45-4)35(46-5)36(49-32-21-27-23(18-31(32)44-3)13-16-40(2)37(27)42)34(24)28(39)17-22-7-10-26(11-8-22)48-30-20-25(38(43)47-6)9-12-29(30)41/h7-12,18-21,28,41H,13-17H2,1-6H3

> <INCHI_KEY>
ZDYMPVYROQQXLO-UHFFFAOYSA-N

> <FORMULA>
C38H40N2O9

> <MOLECULAR_WEIGHT>
668.7322

> <EXACT_MASS>
668.273380888

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
70.5906701702858

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-[4-({6,7-dimethoxy-8-[(6-methoxy-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)oxy]-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl}methyl)phenoxy]-4-hydroxybenzoate

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
4.70778035086393

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.3944035055107635

> <JCHEM_PKA_STRONGEST_BASIC>
8.187977225381417

> <JCHEM_POLAR_SURFACE_AREA>
116.23000000000002

> <JCHEM_REFRACTIVITY>
185.00689999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-[4-({6,7-dimethoxy-8-[(6-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl}methyl)phenoxy]-4-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033035
     RDKit          3D
Tejedine
 89 94  0  0  0  0  0  0  0  0999 V2000
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 38 75  1  0
 38 76  1  0
 40 77  1  0
 40 78  1  0
 40 79  1  0
 43 80  1  0
 43 81  1  0
 44 82  1  0
 44 83  1  0
 46 84  1  0
 46 85  1  0
 46 86  1  0
 47 87  1  0
 48 88  1  0
 49 89  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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      12.003  -5.390   0.000  0.00  0.00           N+0
HETATM   41  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
CONECT    1   39                                                            
CONECT    2   40                                                            
CONECT    3   44                                                            
CONECT    4   45                                                            
CONECT    5   46                                                            
CONECT    6   47                                                            
CONECT    7   10   22                                                       
CONECT    8   11   22                                                       
CONECT    9   12   25                                                       
CONECT   10    7   26                                                       
CONECT   11    8   26                                                       
CONECT   12    9   29                                                       
CONECT   13   16   23                                                       
CONECT   14   15   24                                                       
CONECT   15   14   39                                                       
CONECT   16   13   40                                                       
CONECT   17   22   28                                                       
CONECT   18   23   31                                                       
CONECT   19   24   33                                                       
CONECT   20   25   30                                                       
CONECT   21   27   32                                                       
CONECT   22    7    8   17                                                  
CONECT   23   13   18   27                                                  
CONECT   24   14   19   34                                                  
CONECT   25    9   20   38                                                  
CONECT   26   10   11   48                                                  
CONECT   27   21   23   37                                                  
CONECT   28   17   34   39                                                  
CONECT   29   12   30   41                                                  
CONECT   30   20   29   48                                                  
CONECT   31   18   32   44                                                  
CONECT   32   21   31   49                                                  
CONECT   33   19   35   45                                                  
CONECT   34   24   28   36                                                  
CONECT   35   33   36   46                                                  
CONECT   36   34   35   49                                                  
CONECT   37   27   40   42                                                  
CONECT   38   25   43   47                                                  
CONECT   39    1   15   28                                                  
CONECT   40    2   16   37                                                  
CONECT   41   29                                                            
CONECT   42   37                                                            
CONECT   43   38                                                            
CONECT   44    3   31                                                       
CONECT   45    4   33                                                       
CONECT   46    5   35                                                       
CONECT   47    6   38                                                       
CONECT   48   26   30                                                       
CONECT   49   32   36                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

COMPND    HMDB0033035
HETATM    1  C1  UNL     1      11.289   3.672  -0.275  1.00  0.00           C  
HETATM    2  O1  UNL     1      10.461   2.552  -0.525  1.00  0.00           O  
HETATM    3  C2  UNL     1       9.156   2.795  -0.929  1.00  0.00           C  
HETATM    4  O2  UNL     1       8.750   3.980  -1.060  1.00  0.00           O  
HETATM    5  C3  UNL     1       8.230   1.713  -1.209  1.00  0.00           C  
HETATM    6  C4  UNL     1       8.692   0.414  -1.059  1.00  0.00           C  
HETATM    7  C5  UNL     1       7.836  -0.629  -1.319  1.00  0.00           C  
HETATM    8  C6  UNL     1       6.517  -0.376  -1.729  1.00  0.00           C  
HETATM    9  O3  UNL     1       5.737  -1.478  -1.969  1.00  0.00           O  
HETATM   10  C7  UNL     1       6.082   0.919  -1.870  1.00  0.00           C  
HETATM   11  O4  UNL     1       4.802   1.169  -2.267  1.00  0.00           O  
HETATM   12  C8  UNL     1       3.644   0.825  -1.603  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.645   0.257  -0.359  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.410  -0.054   0.226  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.231   0.186  -0.393  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.045  -0.190   0.306  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.350  -1.571  -0.079  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.510  -2.256   0.449  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.628  -3.593  -0.017  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.636  -4.392   0.397  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.558  -3.918   1.274  1.00  0.00           C  
HETATM   22  O5  UNL     1      -4.618  -4.705   1.732  1.00  0.00           O  
HETATM   23  C18 UNL     1      -4.764  -6.059   1.280  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.451  -2.625   1.729  1.00  0.00           C  
HETATM   25  O6  UNL     1      -4.355  -2.076   2.623  1.00  0.00           O  
HETATM   26  C20 UNL     1      -4.239  -2.116   4.012  1.00  0.00           C  
HETATM   27  C21 UNL     1      -2.422  -1.755   1.328  1.00  0.00           C  
HETATM   28  O7  UNL     1      -2.360  -0.495   1.798  1.00  0.00           O  
HETATM   29  C22 UNL     1      -3.058   0.609   1.359  1.00  0.00           C  
HETATM   30  C23 UNL     1      -3.948   0.521   0.319  1.00  0.00           C  
HETATM   31  C24 UNL     1      -4.643   1.652  -0.107  1.00  0.00           C  
HETATM   32  C25 UNL     1      -4.455   2.870   0.498  1.00  0.00           C  
HETATM   33  C26 UNL     1      -3.547   2.948   1.555  1.00  0.00           C  
HETATM   34  C27 UNL     1      -2.864   1.828   1.971  1.00  0.00           C  
HETATM   35  O8  UNL     1      -1.973   1.993   3.037  1.00  0.00           O  
HETATM   36  C28 UNL     1      -1.803   3.257   3.639  1.00  0.00           C  
HETATM   37  C29 UNL     1      -5.152   4.095   0.114  1.00  0.00           C  
HETATM   38  C30 UNL     1      -5.640   4.074  -1.291  1.00  0.00           C  
HETATM   39  N1  UNL     1      -6.249   2.791  -1.582  1.00  0.00           N  
HETATM   40  C31 UNL     1      -7.531   2.696  -2.250  1.00  0.00           C  
HETATM   41  C32 UNL     1      -5.586   1.571  -1.212  1.00  0.00           C  
HETATM   42  O9  UNL     1      -5.778   0.491  -1.778  1.00  0.00           O  
HETATM   43  C33 UNL     1      -0.561  -4.016  -0.970  1.00  0.00           C  
HETATM   44  C34 UNL     1       0.825  -3.622  -0.485  1.00  0.00           C  
HETATM   45  N2  UNL     1       0.811  -2.405   0.309  1.00  0.00           N  
HETATM   46  C35 UNL     1       0.613  -2.799   1.692  1.00  0.00           C  
HETATM   47  C36 UNL     1       1.223   0.754  -1.639  1.00  0.00           C  
HETATM   48  C37 UNL     1       2.438   1.082  -2.259  1.00  0.00           C  
HETATM   49  C38 UNL     1       6.940   1.956  -1.610  1.00  0.00           C  
HETATM   50  H1  UNL     1      11.945   3.925  -1.128  1.00  0.00           H  
HETATM   51  H2  UNL     1      10.661   4.547   0.029  1.00  0.00           H  
HETATM   52  H3  UNL     1      11.949   3.478   0.611  1.00  0.00           H  
HETATM   53  H4  UNL     1       9.697   0.185  -0.747  1.00  0.00           H  
HETATM   54  H5  UNL     1       8.177  -1.654  -1.207  1.00  0.00           H  
HETATM   55  H6  UNL     1       4.793  -1.500  -2.279  1.00  0.00           H  
HETATM   56  H7  UNL     1       4.582   0.061   0.145  1.00  0.00           H  
HETATM   57  H8  UNL     1       2.414  -0.502   1.208  1.00  0.00           H  
HETATM   58  H9  UNL     1      -0.803   0.474  -0.225  1.00  0.00           H  
HETATM   59  H10 UNL     1      -0.032   0.045   1.368  1.00  0.00           H  
HETATM   60  H11 UNL     1      -0.351  -1.614  -1.203  1.00  0.00           H  
HETATM   61  H12 UNL     1      -2.707  -5.413   0.028  1.00  0.00           H  
HETATM   62  H13 UNL     1      -5.760  -6.453   1.547  1.00  0.00           H  
HETATM   63  H14 UNL     1      -4.615  -6.120   0.163  1.00  0.00           H  
HETATM   64  H15 UNL     1      -4.010  -6.726   1.725  1.00  0.00           H  
HETATM   65  H16 UNL     1      -5.228  -2.174   4.512  1.00  0.00           H  
HETATM   66  H17 UNL     1      -3.644  -2.984   4.360  1.00  0.00           H  
HETATM   67  H18 UNL     1      -3.756  -1.177   4.357  1.00  0.00           H  
HETATM   68  H19 UNL     1      -4.146  -0.422  -0.209  1.00  0.00           H  
HETATM   69  H20 UNL     1      -3.392   3.910   2.040  1.00  0.00           H  
HETATM   70  H21 UNL     1      -1.464   4.020   2.901  1.00  0.00           H  
HETATM   71  H22 UNL     1      -1.193   3.226   4.540  1.00  0.00           H  
HETATM   72  H23 UNL     1      -2.821   3.610   3.972  1.00  0.00           H  
HETATM   73  H24 UNL     1      -4.512   4.972   0.346  1.00  0.00           H  
HETATM   74  H25 UNL     1      -6.056   4.181   0.778  1.00  0.00           H  
HETATM   75  H26 UNL     1      -4.819   4.326  -2.001  1.00  0.00           H  
HETATM   76  H27 UNL     1      -6.440   4.857  -1.379  1.00  0.00           H  
HETATM   77  H28 UNL     1      -7.909   3.695  -2.504  1.00  0.00           H  
HETATM   78  H29 UNL     1      -7.420   2.065  -3.157  1.00  0.00           H  
HETATM   79  H30 UNL     1      -8.255   2.220  -1.526  1.00  0.00           H  
HETATM   80  H31 UNL     1      -0.742  -3.469  -1.917  1.00  0.00           H  
HETATM   81  H32 UNL     1      -0.618  -5.105  -1.180  1.00  0.00           H  
HETATM   82  H33 UNL     1       1.510  -3.422  -1.351  1.00  0.00           H  
HETATM   83  H34 UNL     1       1.273  -4.417   0.152  1.00  0.00           H  
HETATM   84  H35 UNL     1       0.022  -3.707   1.814  1.00  0.00           H  
HETATM   85  H36 UNL     1       0.123  -1.987   2.280  1.00  0.00           H  
HETATM   86  H37 UNL     1       1.589  -2.981   2.210  1.00  0.00           H  
HETATM   87  H38 UNL     1       0.287   0.959  -2.162  1.00  0.00           H  
HETATM   88  H39 UNL     1       2.430   1.529  -3.239  1.00  0.00           H  
HETATM   89  H40 UNL     1       6.632   2.997  -1.711  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   49
CONECT    6    7   53
CONECT    7    8    8   54
CONECT    8    9   10
CONECT    9   55
CONECT   10   11   49   49
CONECT   11   12
CONECT   12   13   13   48
CONECT   13   14   56
CONECT   14   15   15   57
CONECT   15   16   47
CONECT   16   17   58   59
CONECT   17   18   45   60
CONECT   18   19   27   27
CONECT   19   20   20   43
CONECT   20   21   61
CONECT   21   22   24   24
CONECT   22   23
CONECT   23   62   63   64
CONECT   24   25   27
CONECT   25   26
CONECT   26   65   66   67
CONECT   27   28
CONECT   28   29
CONECT   29   30   30   34
CONECT   30   31   68
CONECT   31   32   32   41
CONECT   32   33   37
CONECT   33   34   34   69
CONECT   34   35
CONECT   35   36
CONECT   36   70   71   72
CONECT   37   38   73   74
CONECT   38   39   75   76
CONECT   39   40   41
CONECT   40   77   78   79
CONECT   41   42   42
CONECT   43   44   80   81
CONECT   44   45   82   83
CONECT   45   46
CONECT   46   84   85   86
CONECT   47   48   48   87
CONECT   48   88
CONECT   49   89
END

HMDB0033035
     RDKit          3D
Tejedine
 89 94  0  0  0  0  0  0  0  0999 V2000
   11.2889    3.6722   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4610    2.5522   -0.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1560    2.7949   -0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7496    3.9801   -1.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2304    1.7129   -1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6922    0.4142   -1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8357   -0.6288   -1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5174   -0.3761   -1.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7370   -1.4782   -1.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0824    0.9190   -1.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024    1.1693   -2.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    0.8255   -1.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    0.2574   -0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103   -0.0542    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312    0.1856   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -0.1895    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498   -1.5710   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5101   -2.2562    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279   -3.5927   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362   -4.3925    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5583   -3.9178    1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -4.7054    1.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7639   -6.0586    1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4512   -2.6253    1.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3552   -2.0760    2.6234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2391   -2.1157    4.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222   -1.7552    1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600   -0.4945    1.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0575    0.6093    1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9479    0.5215    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6431    1.6516   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4552    2.8699    0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5473    2.9480    1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635    1.8276    1.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727    1.9932    3.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026    3.2565    3.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1517    4.0949    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6399    4.0738   -1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2491    2.7905   -1.5822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5314    2.6962   -2.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5856    1.5710   -1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7783    0.4913   -1.7780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609   -4.0162   -0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252   -3.6220   -0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8113   -2.4054    0.3090 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6127   -2.7986    1.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    0.7544   -1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    1.0817   -2.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9395    1.9557   -1.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9452    3.9250   -1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6612    4.5466    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9495    3.4782    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6974    0.1852   -0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1771   -1.6538   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7927   -1.4996   -2.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820    0.0612    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139   -0.5021    1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026    0.4739   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316    0.0450    1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509   -1.6136   -1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7072   -5.4128    0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7603   -6.4535    1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6148   -6.1195    0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0101   -6.7258    1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2280   -2.1736    4.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6436   -2.9837    4.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7556   -1.1768    4.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1456   -0.4216   -0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925    3.9101    2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637    4.0198    2.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928    3.2261    4.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212    3.6103    3.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5125    4.9718    0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0559    4.1811    0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8195    4.3264   -2.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4402    4.8570   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9089    3.6949   -2.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4204    2.0650   -3.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2546    2.2197   -1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418   -3.4690   -1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180   -5.1046   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100   -3.4216   -1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2734   -4.4166    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218   -3.7065    1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1227   -1.9874    2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890   -2.9812    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865    0.9592   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    1.5295   -3.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6317    2.9970   -1.7111 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
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
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 47 87  1  0
 48 88  1  0
 49 89  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Seco-bisbenzyltetrahydroisoquinoline	MeSH
(-)-Tejedine	HMDB
Methyl 3-[4-({6,7-dimethoxy-8-[(6-methoxy-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)oxy]-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl}methyl)phenoxy]-4-hydroxybenzoic acid	Generator
Tejedine	MeSH

Chemical Formula

C₃₈H₄₀N₂O₉

Average Molecular Weight

668.7322

Monoisotopic Molecular Weight

668.273380888

IUPAC Name

methyl 3-[4-({6,7-dimethoxy-8-[(6-methoxy-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)oxy]-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl}methyl)phenoxy]-4-hydroxybenzoate

Traditional Name

methyl 3-[4-({6,7-dimethoxy-8-[(6-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl}methyl)phenoxy]-4-hydroxybenzoate

CAS Registry Number

221001-23-6

SMILES

COC(=O)C1=CC(OC2=CC=C(CC3N(C)CCC4=CC(OC)=C(OC)C(OC5=C(OC)C=C6CCN(C)C(=O)C6=C5)=C34)C=C2)=C(O)C=C1

InChI Identifier

InChI=1S/C38H40N2O9/c1-39-15-14-24-19-33(45-4)35(46-5)36(49-32-21-27-23(18-31(32)44-3)13-16-40(2)37(27)42)34(24)28(39)17-22-7-10-26(11-8-22)48-30-20-25(38(43)47-6)9-12-29(30)41/h7-12,18-21,28,41H,13-17H2,1-6H3

InChI Key

ZDYMPVYROQQXLO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Benzylisoquinolines

Direct Parent

Benzylisoquinolines

Alternative Parents

Substituents

Benzylisoquinoline
Diphenylether
Isoquinolone
Diaryl ether
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
Tetrahydroisoquinoline
Benzoate ester
Benzoic acid or derivatives
Phenol ether
Phenoxy compound
Anisole
Benzoyl
Phenol
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Methyl ester
Tertiary carboxylic acid amide
Amino acid or derivatives
Tertiary aliphatic amine
Carboxamide group
Carboxylic acid ester
Tertiary amine
Lactam
Carboxylic acid derivative
Azacycle
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organopnictogen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033035)
Cell membrane (HMDB: HMDB0033035)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033035)

Source

Exogenous

Exogenous (HMDB: HMDB0033035)

Food

Food (HMDB: HMDB0033035)

Tea

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0033035)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033035)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	132 - 134 °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	0.0056 g/L	ALOGPS
logP	5.34	ALOGPS
logP	4.71	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	7.39	ChemAxon
pKa (Strongest Basic)	8.19	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	116.23 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	185.01 m³·mol⁻¹	ChemAxon
Polarizability	70.59 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	252.001	31661259
DarkChem	[M-H]-	247.467	31661259
DeepCCS	[M-2H]-	283.739	30932474
DeepCCS	[M+Na]+	258.463	30932474
AllCCS	[M+H]+	256.3	32859911
AllCCS	[M+H-H2O]+	255.3	32859911
AllCCS	[M+NH4]+	257.1	32859911
AllCCS	[M+Na]+	257.4	32859911
AllCCS	[M-H]-	243.3	32859911
AllCCS	[M+Na-2H]-	245.8	32859911
AllCCS	[M+HCOO]-	248.6	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. Predicted by Afia on May 17, 2022.	4.86 minutes	32390414
Predicted by Siyang on May 30, 2022	12.9504 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.01 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	51.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2422.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	162.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	242.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	168.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	131.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	614.1 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	620.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	565.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1181.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	575.7 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	1619.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	372.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	440.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	267.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	320.6 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	8.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tejedine	COC(=O)C1=CC(OC2=CC=C(CC3N(C)CCC4=CC(OC)=C(OC)C(OC5=C(OC)C=C6CCN(C)C(=O)C6=C5)=C34)C=C2)=C(O)C=C1	6951.5	Standard polar	33892256
Tejedine	COC(=O)C1=CC(OC2=CC=C(CC3N(C)CCC4=CC(OC)=C(OC)C(OC5=C(OC)C=C6CCN(C)C(=O)C6=C5)=C34)C=C2)=C(O)C=C1	5021.4	Standard non polar	33892256
Tejedine	COC(=O)C1=CC(OC2=CC=C(CC3N(C)CCC4=CC(OC)=C(OC)C(OC5=C(OC)C=C6CCN(C)C(=O)C6=C5)=C34)C=C2)=C(O)C=C1	5344.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tejedine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tejedine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	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 - Tejedine 10V, Positive-QTOF	splash10-014i-0000009000-4147b3e2de6a9978f366	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tejedine 20V, Positive-QTOF	splash10-0i09-0241319000-366d2a03d4320e9b1fa6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tejedine 40V, Positive-QTOF	splash10-0uy3-0950531000-c7408529a63d43813a08	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tejedine 10V, Negative-QTOF	splash10-014i-0000009000-42cd657177355cdb26b9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tejedine 20V, Negative-QTOF	splash10-0gb9-0310209000-dd3cb6c49a13c1e1dddb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tejedine 40V, Negative-QTOF	splash10-014l-1921500000-03ac599bcf4d1e174418	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tejedine 10V, Positive-QTOF	splash10-014r-0000109000-4f11284e86a98cacd81a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tejedine 20V, Positive-QTOF	splash10-00kr-0000109000-1c9f814666380a0b5d22	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tejedine 40V, Positive-QTOF	splash10-0mku-0110129000-7b750bc39f1dc8cbb585	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tejedine 10V, Negative-QTOF	splash10-066r-0000029000-51ff71ed2407ad66115c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tejedine 20V, Negative-QTOF	splash10-0573-0000069000-856e9f92d52ce1e54145	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tejedine 40V, Negative-QTOF	splash10-066u-2200296000-f574c1d8fb32abcfba11	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB011027

KNApSAcK ID

C00027485

Chemspider ID

35013526

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72795147

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 Tejedine (HMDB0033035)

MOL for HMDB0033035 (Tejedine)

3D MOL for HMDB0033035 (Tejedine)

3D SDF for HMDB0033035 (Tejedine)

3D-SDF for HMDB0033035 (Tejedine)

PDB for HMDB0033035 (Tejedine)

3D PDB for HMDB0033035 (Tejedine)

SMILES for HMDB0033035 (Tejedine)

INCHI for HMDB0033035 (Tejedine)

Structure for HMDB0033035 (Tejedine)

3D Structure for HMDB0033035 (Tejedine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra