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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:41:40 UTC

Update Date

2022-03-07 02:53:54 UTC

HMDB ID

HMDB0033920

Secondary Accession Numbers

HMDB33920

Metabolite Identification

Common Name

Liensinine

Description

Liensinine belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. Liensinine has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, robusta coffees (Coffea canephora), and sacred lotus (Nelumbo nucifera). This could make liensinine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Liensinine.

Structure

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


  Mrv0541 05061307262D          

 45 50  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 23  6  2  0  0  0  0
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 44  5  1  0  0  0  0
 44 36  1  0  0  0  0
 45 33  1  0  0  0  0
 45 37  1  0  0  0  0
M  END

HMDB0033920
     RDKit          3D
Liensinine
 87 92  0  0  0  0  0  0  0  0999 V2000
    9.1694    1.9185    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9059    1.9363    0.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0508    0.8559    0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4330   -1.2899   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170   -1.2738    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9209   -0.1580    1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8215    0.8976    1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4891    1.9919    1.9796 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2973    2.1503    2.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2935   -2.4202    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061307262D          

 45 50  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  7  2  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0033920

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C2C(CC3=CC(OC4=C(OC)C=C5CCN(C)C(CC6=CC=C(O)C=C6)C5=C4)=C(O)C=C3)N(C)CCC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H42N2O6/c1-38-14-13-26-20-35(43-4)37(22-29(26)30(38)16-23-6-9-27(40)10-7-23)45-33-18-24(8-11-32(33)41)17-31-28-21-36(44-5)34(42-3)19-25(28)12-15-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3

> <INCHI_KEY>
XCUCMLUTCAKSOZ-UHFFFAOYSA-N

> <FORMULA>
C37H42N2O6

> <MOLECULAR_WEIGHT>
610.7392

> <EXACT_MASS>
610.304287086

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
68.15279129953804

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-({1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)phenol

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
5.812311331107998

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
10.246015904551308

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.96052294019558

> <JCHEM_PKA_STRONGEST_BASIC>
8.411107661680356

> <JCHEM_POLAR_SURFACE_AREA>
83.86000000000001

> <JCHEM_REFRACTIVITY>
177.43039999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-({1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl}oxy)phenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033920
     RDKit          3D
Liensinine
 87 92  0  0  0  0  0  0  0  0999 V2000
    9.1694    1.9185    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
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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      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.338  -2.310   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      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      12.003   3.850   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      17.338  -0.770   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      14.671  -2.310   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
CONECT    1   38                                                            
CONECT    2   39                                                            
CONECT    3   42                                                            
CONECT    4   43                                                            
CONECT    5   44                                                            
CONECT    6    9   23                                                       
CONECT    7   10   23                                                       
CONECT    8   11   24                                                       
CONECT    9    6   27                                                       
CONECT   10    7   27                                                       
CONECT   11    8   32                                                       
CONECT   12   15   25                                                       
CONECT   13   14   26                                                       
CONECT   14   13   38                                                       
CONECT   15   12   39                                                       
CONECT   16   23   30                                                       
CONECT   17   24   31                                                       
CONECT   18   24   33                                                       
CONECT   19   25   34                                                       
CONECT   20   26   35                                                       
CONECT   21   28   36                                                       
CONECT   22   29   37                                                       
CONECT   23    6    7   16                                                  
CONECT   24    8   17   18                                                  
CONECT   25   12   19   28                                                  
CONECT   26   13   20   29                                                  
CONECT   27    9   10   40                                                  
CONECT   28   21   25   31                                                  
CONECT   29   22   26   30                                                  
CONECT   30   16   29   38                                                  
CONECT   31   17   28   39                                                  
CONECT   32   11   33   41                                                  
CONECT   33   18   32   45                                                  
CONECT   34   19   36   42                                                  
CONECT   35   20   37   43                                                  
CONECT   36   21   34   44                                                  
CONECT   37   22   35   45                                                  
CONECT   38    1   14   30                                                  
CONECT   39    2   15   31                                                  
CONECT   40   27                                                            
CONECT   41   32                                                            
CONECT   42    3   34                                                       
CONECT   43    4   35                                                       
CONECT   44    5   36                                                       
CONECT   45   33   37                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

COMPND    HMDB0033920
HETATM    1  C1  UNL     1       9.169   1.919   0.028  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.906   1.936   0.693  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.051   0.856   0.533  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.352  -0.243  -0.239  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.433  -1.290  -0.347  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.217  -1.274   0.294  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.921  -0.158   1.072  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.822   0.898   1.195  1.00  0.00           C  
HETATM    9  O2  UNL     1       5.489   1.992   1.980  1.00  0.00           O  
HETATM   10  C8  UNL     1       4.297   2.150   2.681  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.294  -2.420   0.136  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.353  -2.094  -1.013  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.552  -0.864  -0.757  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.075   0.346  -1.152  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.322   1.465  -0.918  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.056   1.381  -0.295  1.00  0.00           C  
HETATM   17  O3  UNL     1       0.402   2.586  -0.116  1.00  0.00           O  
HETATM   18  C15 UNL     1       0.559   0.172   0.087  1.00  0.00           C  
HETATM   19  O4  UNL     1      -0.656   0.042   0.691  1.00  0.00           O  
HETATM   20  C16 UNL     1      -1.906   0.337   0.251  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.797   1.192   0.854  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.069   1.456   0.355  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.454   0.827  -0.803  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.602  -0.041  -1.451  1.00  0.00           C  
HETATM   25  C21 UNL     1      -2.363  -0.269  -0.924  1.00  0.00           C  
HETATM   26  O5  UNL     1      -1.517  -1.139  -1.579  1.00  0.00           O  
HETATM   27  C22 UNL     1      -1.862  -1.811  -2.771  1.00  0.00           C  
HETATM   28  C23 UNL     1      -5.801   1.103  -1.340  1.00  0.00           C  
HETATM   29  C24 UNL     1      -6.216   2.508  -1.091  1.00  0.00           C  
HETATM   30  N1  UNL     1      -5.920   3.060   0.179  1.00  0.00           N  
HETATM   31  C25 UNL     1      -5.551   4.468  -0.026  1.00  0.00           C  
HETATM   32  C26 UNL     1      -5.003   2.375   1.015  1.00  0.00           C  
HETATM   33  C27 UNL     1      -5.696   1.735   2.220  1.00  0.00           C  
HETATM   34  C28 UNL     1      -6.490   0.536   1.843  1.00  0.00           C  
HETATM   35  C29 UNL     1      -7.827   0.688   1.497  1.00  0.00           C  
HETATM   36  C30 UNL     1      -8.587  -0.404   1.145  1.00  0.00           C  
HETATM   37  C31 UNL     1      -8.073  -1.685   1.118  1.00  0.00           C  
HETATM   38  O6  UNL     1      -8.860  -2.770   0.759  1.00  0.00           O  
HETATM   39  C32 UNL     1      -6.739  -1.802   1.468  1.00  0.00           C  
HETATM   40  C33 UNL     1      -5.969  -0.729   1.820  1.00  0.00           C  
HETATM   41  C34 UNL     1       1.328  -0.977  -0.151  1.00  0.00           C  
HETATM   42  N2  UNL     1       4.926  -3.684  -0.017  1.00  0.00           N  
HETATM   43  C35 UNL     1       4.803  -4.436   1.241  1.00  0.00           C  
HETATM   44  C36 UNL     1       6.309  -3.680  -0.366  1.00  0.00           C  
HETATM   45  C37 UNL     1       6.751  -2.492  -1.178  1.00  0.00           C  
HETATM   46  H1  UNL     1       9.649   2.918   0.057  1.00  0.00           H  
HETATM   47  H2  UNL     1       9.839   1.239   0.607  1.00  0.00           H  
HETATM   48  H3  UNL     1       9.085   1.634  -1.036  1.00  0.00           H  
HETATM   49  H4  UNL     1       8.300  -0.294  -0.760  1.00  0.00           H  
HETATM   50  H5  UNL     1       3.973  -0.138   1.576  1.00  0.00           H  
HETATM   51  H6  UNL     1       3.426   2.195   2.000  1.00  0.00           H  
HETATM   52  H7  UNL     1       4.364   3.018   3.366  1.00  0.00           H  
HETATM   53  H8  UNL     1       4.153   1.209   3.287  1.00  0.00           H  
HETATM   54  H9  UNL     1       3.622  -2.432   1.042  1.00  0.00           H  
HETATM   55  H10 UNL     1       2.665  -2.968  -1.102  1.00  0.00           H  
HETATM   56  H11 UNL     1       3.848  -1.955  -1.975  1.00  0.00           H  
HETATM   57  H12 UNL     1       4.058   0.415  -1.636  1.00  0.00           H  
HETATM   58  H13 UNL     1       2.720   2.429  -1.223  1.00  0.00           H  
HETATM   59  H14 UNL     1      -0.486   2.627   0.324  1.00  0.00           H  
HETATM   60  H15 UNL     1      -2.499   1.695   1.774  1.00  0.00           H  
HETATM   61  H16 UNL     1      -3.975  -0.496  -2.354  1.00  0.00           H  
HETATM   62  H17 UNL     1      -2.894  -2.198  -2.642  1.00  0.00           H  
HETATM   63  H18 UNL     1      -1.130  -2.631  -2.951  1.00  0.00           H  
HETATM   64  H19 UNL     1      -1.804  -1.055  -3.604  1.00  0.00           H  
HETATM   65  H20 UNL     1      -5.710   0.979  -2.462  1.00  0.00           H  
HETATM   66  H21 UNL     1      -6.542   0.328  -1.055  1.00  0.00           H  
HETATM   67  H22 UNL     1      -7.343   2.525  -1.196  1.00  0.00           H  
HETATM   68  H23 UNL     1      -5.877   3.153  -1.942  1.00  0.00           H  
HETATM   69  H24 UNL     1      -4.553   4.437  -0.532  1.00  0.00           H  
HETATM   70  H25 UNL     1      -6.292   4.944  -0.680  1.00  0.00           H  
HETATM   71  H26 UNL     1      -5.440   4.960   0.957  1.00  0.00           H  
HETATM   72  H27 UNL     1      -4.347   3.175   1.484  1.00  0.00           H  
HETATM   73  H28 UNL     1      -4.933   1.405   2.962  1.00  0.00           H  
HETATM   74  H29 UNL     1      -6.358   2.447   2.728  1.00  0.00           H  
HETATM   75  H30 UNL     1      -8.251   1.706   1.514  1.00  0.00           H  
HETATM   76  H31 UNL     1      -9.622  -0.282   0.878  1.00  0.00           H  
HETATM   77  H32 UNL     1      -8.545  -3.713   0.725  1.00  0.00           H  
HETATM   78  H33 UNL     1      -6.321  -2.817   1.448  1.00  0.00           H  
HETATM   79  H34 UNL     1      -4.941  -0.883   2.081  1.00  0.00           H  
HETATM   80  H35 UNL     1       0.947  -1.962   0.150  1.00  0.00           H  
HETATM   81  H36 UNL     1       5.382  -3.941   2.046  1.00  0.00           H  
HETATM   82  H37 UNL     1       5.188  -5.467   1.126  1.00  0.00           H  
HETATM   83  H38 UNL     1       3.759  -4.505   1.580  1.00  0.00           H  
HETATM   84  H39 UNL     1       6.951  -3.842   0.527  1.00  0.00           H  
HETATM   85  H40 UNL     1       6.488  -4.583  -1.019  1.00  0.00           H  
HETATM   86  H41 UNL     1       6.174  -2.454  -2.106  1.00  0.00           H  
HETATM   87  H42 UNL     1       7.844  -2.590  -1.341  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   49
CONECT    5    6    6   45
CONECT    6    7   11
CONECT    7    8    8   50
CONECT    8    9
CONECT    9   10
CONECT   10   51   52   53
CONECT   11   12   42   54
CONECT   12   13   55   56
CONECT   13   14   14   41
CONECT   14   15   57
CONECT   15   16   16   58
CONECT   16   17   18
CONECT   17   59
CONECT   18   19   41   41
CONECT   19   20
CONECT   20   21   21   25
CONECT   21   22   60
CONECT   22   23   23   32
CONECT   23   24   28
CONECT   24   25   25   61
CONECT   25   26
CONECT   26   27
CONECT   27   62   63   64
CONECT   28   29   65   66
CONECT   29   30   67   68
CONECT   30   31   32
CONECT   31   69   70   71
CONECT   32   33   72
CONECT   33   34   73   74
CONECT   34   35   35   40
CONECT   35   36   75
CONECT   36   37   37   76
CONECT   37   38   39
CONECT   38   77
CONECT   39   40   40   78
CONECT   40   79
CONECT   41   80
CONECT   42   43   44
CONECT   43   81   82   83
CONECT   44   45   84   85
CONECT   45   86   87
END

HMDB0033920
     RDKit          3D
Liensinine
 87 92  0  0  0  0  0  0  0  0999 V2000
    9.1694    1.9185    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9059    1.9363    0.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0508    0.8559    0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3519   -0.2432   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -1.2899   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170   -1.2738    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9209   -0.1580    1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8215    0.8976    1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4891    1.9919    1.9796 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2973    2.1503    2.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2935   -2.4202    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3529   -2.0944   -1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518   -0.8637   -0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0748    0.3464   -1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217    1.4650   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563    1.3806   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022    2.5859   -0.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594    0.1716    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561    0.0416    0.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064    0.3374    0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972    1.1917    0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0695    1.4558    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4541    0.8274   -0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6016   -0.0408   -1.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635   -0.2691   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175   -1.1386   -1.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8619   -1.8108   -2.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8010    1.1034   -1.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2160    2.5083   -1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9203    3.0600    0.1790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5511    4.4685   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0035    2.3748    1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6962    1.7355    2.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4897    0.5363    1.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8267    0.6885    1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5875   -0.4043    1.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0734   -1.6845    1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8603   -2.7697    0.7592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7392   -1.8022    1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9687   -0.7291    1.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283   -0.9772   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9256   -3.6844   -0.0173 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8027   -4.4356    1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3091   -3.6800   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7508   -2.4921   -1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6495    2.9175    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8389    1.2393    0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0850    1.6340   -1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3004   -0.2938   -0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9732   -0.1381    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261    2.1953    1.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3644    3.0179    3.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1534    1.2094    3.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6220   -2.4315    1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654   -2.9676   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8475   -1.9545   -1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0579    0.4145   -1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7201    2.4286   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857    2.6267    0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991    1.6954    1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9746   -0.4960   -2.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937   -2.1983   -2.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296   -2.6307   -2.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8042   -1.0551   -3.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7099    0.9793   -2.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5416    0.3276   -1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3435    2.5254   -1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8772    3.1529   -1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5533    4.4372   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2916    4.9442   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4399    4.9602    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3466    3.1749    1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    1.4051    2.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3579    2.4466    2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2506    1.7062    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6221   -0.2823    0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5448   -3.7127    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3214   -2.8168    1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9407   -0.8833    2.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474   -1.9625    0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3817   -3.9407    2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880   -5.4674    1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586   -4.5055    1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9508   -3.8423    0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4883   -4.5829   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1743   -2.4541   -2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8437   -2.5895   -1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 45 87  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₇H₄₂N₂O₆

Average Molecular Weight

610.7392

Monoisotopic Molecular Weight

610.304287086

IUPAC Name

4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-({1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)phenol

Traditional Name

4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-({1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl}oxy)phenol

CAS Registry Number

2586-96-1

SMILES

COC1=C(OC)C=C2C(CC3=CC(OC4=C(OC)C=C5CCN(C)C(CC6=CC=C(O)C=C6)C5=C4)=C(O)C=C3)N(C)CCC2=C1

InChI Identifier

InChI=1S/C37H42N2O6/c1-38-14-13-26-20-35(43-4)37(22-29(26)30(38)16-23-6-9-27(40)10-7-23)45-33-18-24(8-11-32(33)41)17-31-28-21-36(44-5)34(42-3)19-25(28)12-15-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3

InChI Key

XCUCMLUTCAKSOZ-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
Diaryl ether
Tetrahydroisoquinoline
Phenoxy compound
Anisole
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Monocyclic benzene moiety
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Ether
Azacycle
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033920)

Cellular substructure

Membrane (HMDB: HMDB0033920)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033920)

Source

Exogenous

Food

Food (HMDB: HMDB0033920)

Vegetable

Other vegetable

Sacred lotus (FooDB: FOOD00402)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Endogenous

Plant

Plant (HMDB: HMDB0033920)
Coffea (HMDB: HMDB0033920)

Not Available

Nutrient (HMDB: HMDB0033920)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	95 - 99 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.029 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0045 g/L	ALOGPS
logP	5.71	ALOGPS
logP	5.81	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	8.96	ChemAxon
pKa (Strongest Basic)	8.41	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.86 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	177.43 m³·mol⁻¹	ChemAxon
Polarizability	68.15 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]+	242.112	31661259
DarkChem	[M-H]-	236.717	31661259
DeepCCS	[M+H]+	248.655	30932474
DeepCCS	[M-H]-	246.658	30932474
DeepCCS	[M-2H]-	279.898	30932474
DeepCCS	[M+Na]+	254.477	30932474
AllCCS	[M+H]+	250.4	32859911
AllCCS	[M+H-H2O]+	249.3	32859911
AllCCS	[M+NH4]+	251.5	32859911
AllCCS	[M+Na]+	251.8	32859911
AllCCS	[M-H]-	231.7	32859911
AllCCS	[M+Na-2H]-	233.5	32859911
AllCCS	[M+HCOO]-	235.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Liensinine	COC1=C(OC)C=C2C(CC3=CC(OC4=C(OC)C=C5CCN(C)C(CC6=CC=C(O)C=C6)C5=C4)=C(O)C=C3)N(C)CCC2=C1	5901.9	Standard polar	33892256
Liensinine	COC1=C(OC)C=C2C(CC3=CC(OC4=C(OC)C=C5CCN(C)C(CC6=CC=C(O)C=C6)C5=C4)=C(O)C=C3)N(C)CCC2=C1	4472.8	Standard non polar	33892256
Liensinine	COC1=C(OC)C=C2C(CC3=CC(OC4=C(OC)C=C5CCN(C)C(CC6=CC=C(O)C=C6)C5=C4)=C(O)C=C3)N(C)CCC2=C1	5001.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Liensinine,1TMS,isomer #1	COC1=CC2=C(C=C1OC)C(CC1=CC=C(O)C(OC3=CC4=C(C=C3OC)CCN(C)C4CC3=CC=C(O[Si](C)(C)C)C=C3)=C1)N(C)CC2	4781.0	Semi standard non polar	33892256
Liensinine,1TMS,isomer #2	COC1=CC2=C(C=C1OC)C(CC1=CC=C(O[Si](C)(C)C)C(OC3=CC4=C(C=C3OC)CCN(C)C4CC3=CC=C(O)C=C3)=C1)N(C)CC2	4851.7	Semi standard non polar	33892256
Liensinine,2TMS,isomer #1	COC1=CC2=C(C=C1OC)C(CC1=CC=C(O[Si](C)(C)C)C(OC3=CC4=C(C=C3OC)CCN(C)C4CC3=CC=C(O[Si](C)(C)C)C=C3)=C1)N(C)CC2	4763.3	Semi standard non polar	33892256
Liensinine,1TBDMS,isomer #1	COC1=CC2=C(C=C1OC)C(CC1=CC=C(O)C(OC3=CC4=C(C=C3OC)CCN(C)C4CC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C1)N(C)CC2	4988.7	Semi standard non polar	33892256
Liensinine,1TBDMS,isomer #2	COC1=CC2=C(C=C1OC)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC3=CC4=C(C=C3OC)CCN(C)C4CC3=CC=C(O)C=C3)=C1)N(C)CC2	5025.8	Semi standard non polar	33892256
Liensinine,2TBDMS,isomer #1	COC1=CC2=C(C=C1OC)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC3=CC4=C(C=C3OC)CCN(C)C4CC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C1)N(C)CC2	5148.1	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 - Liensinine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kfx-0931220000-b13340a999bffb8b05f3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liensinine GC-MS (1 TMS) - 70eV, Positive	splash10-0zfu-1920221000-bf07310a9d162d4d2ff4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liensinine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liensinine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liensinine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liensinine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liensinine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liensinine GC-MS ("Liensinine,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-20	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 - Liensinine 10V, Positive-QTOF	splash10-03di-0001049000-401b821243851beaa5f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liensinine 20V, Positive-QTOF	splash10-0a59-0552291000-252e15413d902ed0927d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liensinine 40V, Positive-QTOF	splash10-0a4i-0961040000-c1cc90cbeaae8fb17faf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liensinine 10V, Negative-QTOF	splash10-0a4i-0011009000-aa468d4ab04baf86e508	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liensinine 20V, Negative-QTOF	splash10-0a6v-0096086000-2a629e10d9036e67684a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liensinine 40V, Negative-QTOF	splash10-01x1-0192000000-52c17d00357e38e661db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liensinine 10V, Positive-QTOF	splash10-03di-0011019000-0926473c2bbc658ea4cd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liensinine 20V, Positive-QTOF	splash10-02h9-0120092000-9975d251b97066e73af8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liensinine 40V, Positive-QTOF	splash10-002f-8930042000-271faee7136c7355a21f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liensinine 10V, Negative-QTOF	splash10-0a4i-0000009000-eef70a28e2d524c5ab6f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liensinine 20V, Negative-QTOF	splash10-0a4i-0021297000-d68ec9b0209f25ef85d4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liensinine 40V, Negative-QTOF	splash10-0a4i-0311094000-3666c89158f3cb008150	2021-09-24	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

FDB012118

KNApSAcK ID

C00028473

Chemspider ID

9796162

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11621414

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1839251

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 Liensinine (HMDB0033920)

MOL for HMDB0033920 (Liensinine)

3D MOL for HMDB0033920 (Liensinine)

3D SDF for HMDB0033920 (Liensinine)

3D-SDF for HMDB0033920 (Liensinine)

PDB for HMDB0033920 (Liensinine)

3D PDB for HMDB0033920 (Liensinine)

SMILES for HMDB0033920 (Liensinine)

INCHI for HMDB0033920 (Liensinine)

Structure for HMDB0033920 (Liensinine)

3D Structure for HMDB0033920 (Liensinine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra