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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:31:36 UTC

Update Date

2021-09-26 22:57:16 UTC

HMDB ID

HMDB0247521

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Encequidar

Description

Encequidar belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group. Based on a literature review a significant number of articles have been published on Encequidar. This compound has been identified in human blood as reported by (PMID: 31557052 ). Encequidar is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Encequidar is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112102312D          

 51 57  0  0  0  0            999 V2000
  -12.1388   -0.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6539    0.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8334    0.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3485    0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5280    0.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1925   -0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3720   -0.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0364   -0.9263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5214   -1.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3418   -1.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6774   -0.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4979   -0.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2160   -1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7310   -0.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4256    0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7545   -1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8971   -0.0769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0366   -1.4045    0.0000 N   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
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    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6841    1.5072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1992    2.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
  3 12  1  0  0  0  0
  8 13  1  0  0  0  0
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 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
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 37 38  2  0  0  0  0
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 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 35 45  1  0  0  0  0
 29 46  1  0  0  0  0
 46 47  1  0  0  0  0
 28 48  1  0  0  0  0
 48 49  1  0  0  0  0
  4 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END

HMDB0247521
     RDKit          3D
Encequidar
 87 93  0  0  0  0  0  0  0  0999 V2000
   11.2945   -1.4091    1.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8388   -0.5468    0.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5103   -0.6589   -0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6390   -1.5758    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182   -1.6876   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8706   -0.8265   -1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7321    0.1016   -1.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0343    0.2063   -1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9305    1.1289   -1.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4811    2.0183   -2.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2873   -1.0930    1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264    0.0926    1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268    0.3057    1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8821    0.3478    0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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 51 86  1  0
 51 87  1  0
M  END


  Mrv1652309112102312D          

 51 57  0  0  0  0            999 V2000
  -12.1388   -0.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6539    0.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0247521

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C2CN(CCC3=CC=C(C=C3)N3N=NC(=N3)C3=CC(OC)=C(OC)C=C3NC(=O)C3=CC(=O)C4=CC=CC=C4O3)CCC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H36N6O7/c1-47-32-17-24-14-16-43(22-25(24)18-33(32)48-2)15-13-23-9-11-26(12-10-23)44-41-37(40-42-44)28-19-34(49-3)35(50-4)20-29(28)39-38(46)36-21-30(45)27-7-5-6-8-31(27)51-36/h5-12,17-21H,13-16,22H2,1-4H3,(H,39,46)

> <INCHI_KEY>
AHJUHHDDCJQACA-UHFFFAOYSA-N

> <FORMULA>
C38H36N6O7

> <MOLECULAR_WEIGHT>
688.741

> <EXACT_MASS>
688.264547523

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
75.74134812953955

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-(2-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]phenyl}-2H-1,2,3,4-tetrazol-5-yl)-4,5-dimethoxyphenyl]-4-oxo-4H-chromene-2-carboxamide

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
5.422099999999999

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.914815668064623

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.384152297819133

> <JCHEM_PKA_STRONGEST_BASIC>
8.47903013031546

> <JCHEM_POLAR_SURFACE_AREA>
139.15999999999997

> <JCHEM_REFRACTIVITY>
216.29919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(2-{4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl}-1,2,3,4-tetrazol-5-yl)-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247521
     RDKit          3D
Encequidar
 87 93  0  0  0  0  0  0  0  0999 V2000
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 47 19  1  0
 32 23  1  0
 46 36  1  0
 45 40  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  4 55  1  0
  7 56  1  0
 10 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 13 62  1  0
 13 63  1  0
 14 64  1  0
 14 65  1  0
 16 66  1  0
 17 67  1  0
 24 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 33 76  1  0
 37 77  1  0
 41 78  1  0
 42 79  1  0
 43 80  1  0
 44 81  1  0
 48 82  1  0
 49 83  1  0
 50 84  1  0
 50 85  1  0
 51 86  1  0
 51 87  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -22.659  -0.924   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -21.754   0.322   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -20.222   0.161   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -19.317   1.407   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -17.786   1.246   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -17.159  -0.161   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -15.628  -0.322   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0     -15.001  -1.729   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0     -15.907  -2.975   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -17.438  -2.814   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -18.064  -1.407   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -19.596  -1.246   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.470  -1.890   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.565  -0.644   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.033  -0.805   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.128   0.441   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.596   0.280   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.970  -1.127   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.875  -2.373   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.407  -2.212   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -6.438  -1.288   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      -5.408  -0.144   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -4.162  -2.302   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      -5.668  -2.622   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -19.944   2.813   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0     -19.038   4.059   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5   50                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11    3                                                       
CONECT   13    8   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   21                                                       
CONECT   26   23   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   48                                                  
CONECT   29   28   30   46                                                  
CONECT   30   29   31                                                       
CONECT   31   30   26   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   45                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39   45                                                  
CONECT   45   44   35                                                       
CONECT   46   29   47                                                       
CONECT   47   46                                                            
CONECT   48   28   49                                                       
CONECT   49   48                                                            
CONECT   50    4   51                                                       
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  114    0
END

COMPND    HMDB0247521
HETATM    1  C1  UNL     1      11.295  -1.409   1.214  1.00  0.00           C  
HETATM    2  O1  UNL     1      10.839  -0.547   0.187  1.00  0.00           O  
HETATM    3  C2  UNL     1       9.510  -0.659  -0.247  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.639  -1.576   0.262  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.318  -1.688  -0.162  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.871  -0.827  -1.142  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.732   0.102  -1.671  1.00  0.00           C  
HETATM    8  C7  UNL     1       9.034   0.206  -1.249  1.00  0.00           C  
HETATM    9  O2  UNL     1       9.930   1.129  -1.750  1.00  0.00           O  
HETATM   10  C8  UNL     1       9.481   2.018  -2.765  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.461  -0.848  -1.628  1.00  0.00           C  
HETATM   12  N1  UNL     1       4.599  -1.461  -0.607  1.00  0.00           N  
HETATM   13  C10 UNL     1       4.669  -0.715   0.635  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.701  -1.271   1.618  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.287  -1.093   1.190  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.626   0.093   1.563  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.327   0.306   1.237  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.443  -0.632   0.516  1.00  0.00           C  
HETATM   19  N2  UNL     1      -1.794  -0.250   0.265  1.00  0.00           N  
HETATM   20  N3  UNL     1      -2.383   0.184  -0.811  1.00  0.00           N  
HETATM   21  N4  UNL     1      -3.647   0.548  -0.553  1.00  0.00           N  
HETATM   22  C16 UNL     1      -3.882   0.348   0.713  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.982   0.715   1.634  1.00  0.00           C  
HETATM   24  C18 UNL     1      -5.182  -0.009   2.782  1.00  0.00           C  
HETATM   25  C19 UNL     1      -6.014   0.500   3.763  1.00  0.00           C  
HETATM   26  O3  UNL     1      -6.184  -0.261   4.882  1.00  0.00           O  
HETATM   27  C20 UNL     1      -5.605  -1.531   5.128  1.00  0.00           C  
HETATM   28  C21 UNL     1      -6.637   1.709   3.606  1.00  0.00           C  
HETATM   29  O4  UNL     1      -7.480   2.223   4.618  1.00  0.00           O  
HETATM   30  C22 UNL     1      -8.102   3.470   4.454  1.00  0.00           C  
HETATM   31  C23 UNL     1      -6.421   2.401   2.453  1.00  0.00           C  
HETATM   32  C24 UNL     1      -5.590   1.953   1.396  1.00  0.00           C  
HETATM   33  N5  UNL     1      -5.538   2.509   0.202  1.00  0.00           N  
HETATM   34  C25 UNL     1      -5.481   3.110  -1.044  1.00  0.00           C  
HETATM   35  O5  UNL     1      -5.214   4.287  -1.311  1.00  0.00           O  
HETATM   36  C26 UNL     1      -5.787   2.245  -2.210  1.00  0.00           C  
HETATM   37  C27 UNL     1      -5.249   2.463  -3.436  1.00  0.00           C  
HETATM   38  C28 UNL     1      -5.593   1.631  -4.477  1.00  0.00           C  
HETATM   39  O6  UNL     1      -5.103   1.822  -5.623  1.00  0.00           O  
HETATM   40  C29 UNL     1      -6.478   0.574  -4.303  1.00  0.00           C  
HETATM   41  C30 UNL     1      -6.862  -0.270  -5.295  1.00  0.00           C  
HETATM   42  C31 UNL     1      -7.760  -1.321  -5.104  1.00  0.00           C  
HETATM   43  C32 UNL     1      -8.251  -1.466  -3.823  1.00  0.00           C  
HETATM   44  C33 UNL     1      -7.879  -0.639  -2.824  1.00  0.00           C  
HETATM   45  C34 UNL     1      -6.980   0.423  -3.011  1.00  0.00           C  
HETATM   46  O7  UNL     1      -6.638   1.225  -2.042  1.00  0.00           O  
HETATM   47  N6  UNL     1      -2.714  -0.164   1.236  1.00  0.00           N  
HETATM   48  C35 UNL     1       0.207  -1.757   0.167  1.00  0.00           C  
HETATM   49  C36 UNL     1       1.555  -2.015   0.485  1.00  0.00           C  
HETATM   50  C37 UNL     1       5.158  -2.795  -0.315  1.00  0.00           C  
HETATM   51  C38 UNL     1       6.444  -2.710   0.468  1.00  0.00           C  
HETATM   52  H1  UNL     1      10.730  -1.142   2.156  1.00  0.00           H  
HETATM   53  H2  UNL     1      12.373  -1.269   1.450  1.00  0.00           H  
HETATM   54  H3  UNL     1      11.017  -2.449   0.984  1.00  0.00           H  
HETATM   55  H4  UNL     1       9.021  -2.237   1.026  1.00  0.00           H  
HETATM   56  H5  UNL     1       7.347   0.777  -2.454  1.00  0.00           H  
HETATM   57  H6  UNL     1      10.324   2.574  -3.235  1.00  0.00           H  
HETATM   58  H7  UNL     1       8.905   1.493  -3.553  1.00  0.00           H  
HETATM   59  H8  UNL     1       8.812   2.801  -2.312  1.00  0.00           H  
HETATM   60  H9  UNL     1       5.096   0.196  -1.767  1.00  0.00           H  
HETATM   61  H10 UNL     1       5.426  -1.453  -2.547  1.00  0.00           H  
HETATM   62  H11 UNL     1       5.637  -0.661   1.105  1.00  0.00           H  
HETATM   63  H12 UNL     1       4.371   0.351   0.414  1.00  0.00           H  
HETATM   64  H13 UNL     1       3.851  -0.742   2.610  1.00  0.00           H  
HETATM   65  H14 UNL     1       3.872  -2.340   1.854  1.00  0.00           H  
HETATM   66  H15 UNL     1       2.219   0.817   2.124  1.00  0.00           H  
HETATM   67  H16 UNL     1      -0.184   1.234   1.525  1.00  0.00           H  
HETATM   68  H17 UNL     1      -4.702  -0.990   2.950  1.00  0.00           H  
HETATM   69  H18 UNL     1      -4.505  -1.411   5.033  1.00  0.00           H  
HETATM   70  H19 UNL     1      -5.965  -2.283   4.425  1.00  0.00           H  
HETATM   71  H20 UNL     1      -5.872  -1.886   6.150  1.00  0.00           H  
HETATM   72  H21 UNL     1      -8.569   3.786   5.432  1.00  0.00           H  
HETATM   73  H22 UNL     1      -8.889   3.362   3.661  1.00  0.00           H  
HETATM   74  H23 UNL     1      -7.423   4.269   4.084  1.00  0.00           H  
HETATM   75  H24 UNL     1      -6.898   3.361   2.290  1.00  0.00           H  
HETATM   76  H25 UNL     1      -5.191   3.704   0.759  1.00  0.00           H  
HETATM   77  H26 UNL     1      -4.542   3.311  -3.583  1.00  0.00           H  
HETATM   78  H27 UNL     1      -6.440  -0.116  -6.303  1.00  0.00           H  
HETATM   79  H28 UNL     1      -7.996  -1.932  -5.939  1.00  0.00           H  
HETATM   80  H29 UNL     1      -8.964  -2.293  -3.673  1.00  0.00           H  
HETATM   81  H30 UNL     1      -8.251  -0.751  -1.830  1.00  0.00           H  
HETATM   82  H31 UNL     1      -0.363  -2.501  -0.394  1.00  0.00           H  
HETATM   83  H32 UNL     1       2.010  -2.942   0.181  1.00  0.00           H  
HETATM   84  H33 UNL     1       4.381  -3.364   0.189  1.00  0.00           H  
HETATM   85  H34 UNL     1       5.362  -3.288  -1.276  1.00  0.00           H  
HETATM   86  H35 UNL     1       6.283  -2.530   1.560  1.00  0.00           H  
HETATM   87  H36 UNL     1       6.901  -3.736   0.404  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   55
CONECT    5    6    6   51
CONECT    6    7   11
CONECT    7    8    8   56
CONECT    8    9
CONECT    9   10
CONECT   10   57   58   59
CONECT   11   12   60   61
CONECT   12   13   50
CONECT   13   14   62   63
CONECT   14   15   64   65
CONECT   15   16   16   49
CONECT   16   17   66
CONECT   17   18   18   67
CONECT   18   19   48
CONECT   19   20   47
CONECT   20   21   21
CONECT   21   22
CONECT   22   23   47   47
CONECT   23   24   24   32
CONECT   24   25   68
CONECT   25   26   28   28
CONECT   26   27
CONECT   27   69   70   71
CONECT   28   29   31
CONECT   29   30
CONECT   30   72   73   74
CONECT   31   32   32   75
CONECT   32   33
CONECT   33   34   76
CONECT   34   35   35   36
CONECT   36   37   37   46
CONECT   37   38   77
CONECT   38   39   39   40
CONECT   40   41   41   45
CONECT   41   42   78
CONECT   42   43   43   79
CONECT   43   44   80
CONECT   44   45   45   81
CONECT   45   46
CONECT   48   49   49   82
CONECT   49   83
CONECT   50   51   84   85
CONECT   51   86   87
END

HMDB0247521
     RDKit          3D
Encequidar
 87 93  0  0  0  0  0  0  0  0999 V2000
   11.2945   -1.4091    1.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8388   -0.5468    0.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5103   -0.6589   -0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6390   -1.5758    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182   -1.6876   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8706   -0.8265   -1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7321    0.1016   -1.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0343    0.2063   -1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9305    1.1289   -1.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4811    2.0183   -2.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4610   -0.8483   -1.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988   -1.4613   -0.6074 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6692   -0.7145    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015   -1.2711    1.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873   -1.0930    1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264    0.0926    1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268    0.3057    1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4428   -0.6324    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940   -0.2504    0.2652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3829    0.1840   -0.8105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6466    0.5482   -0.5529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8821    0.3478    0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9822    0.7151    1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1824   -0.0087    2.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0141    0.5000    3.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1838   -0.2612    4.8821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052   -1.5312    5.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6369    1.7094    3.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4795    2.2226    4.6183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1016    3.4699    4.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4208    2.4012    2.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5896    1.9535    1.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5380    2.5088    0.2021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4807    3.1100   -1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2141    4.2869   -1.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7867    2.2451   -2.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2489    2.4629   -3.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5935    1.6312   -4.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1033    1.8215   -5.6230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4778    0.5736   -4.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8618   -0.2697   -5.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7600   -1.3214   -5.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2510   -1.4661   -3.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8789   -0.6385   -2.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9798    0.4234   -3.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6377    1.2248   -2.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7136   -0.1637    1.2362 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067   -1.7567    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548   -2.0151    0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1581   -2.7949   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4442   -2.7095    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7296   -1.1420    2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3728   -1.2689    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0174   -2.4495    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0206   -2.2365    1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3474    0.7769   -2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3243    2.5739   -3.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9051    1.4925   -3.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8122    2.8008   -2.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0961    0.1958   -1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4255   -1.4528   -2.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6374   -0.6606    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709    0.3510    0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512   -0.7424    2.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8723   -2.3400    1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2191    0.8171    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835    1.2338    1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7024   -0.9895    2.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5052   -1.4107    5.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9649   -2.2826    4.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8718   -1.8860    6.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5685    3.7858    5.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8893    3.3618    3.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4234    4.2691    4.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8977    3.3606    2.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1909    3.7037    0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5416    3.3110   -3.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4396   -0.1164   -6.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9956   -1.9316   -5.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9641   -2.2931   -3.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2508   -0.7508   -1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631   -2.5009   -0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105   -2.9419    0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808   -3.3640    0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3619   -3.2883   -1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2833   -2.5301    1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9007   -3.7363    0.4042 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 22 47  2  0
 18 48  1  0
 48 49  2  0
 12 50  1  0
 50 51  1  0
  8  3  1  0
 49 15  1  0
 51  5  1  0
 47 19  1  0
 32 23  1  0
 46 36  1  0
 45 40  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  4 55  1  0
  7 56  1  0
 10 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 13 62  1  0
 13 63  1  0
 14 64  1  0
 14 65  1  0
 16 66  1  0
 17 67  1  0
 24 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 33 76  1  0
 37 77  1  0
 41 78  1  0
 42 79  1  0
 43 80  1  0
 44 81  1  0
 48 82  1  0
 49 83  1  0
 50 84  1  0
 50 85  1  0
 51 86  1  0
 51 87  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-oxo-4H-Chromene-2-carboxylic acid (2-(2-(4-(2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-ethyl)-phenyl)-2H-tetrazol-5-yl)-4,5-dimethoxyphenyl)amide	HMDB

Chemical Formula

C₃₈H₃₆N₆O₇

Average Molecular Weight

688.741

Monoisotopic Molecular Weight

688.264547523

IUPAC Name

N-[2-(2-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]phenyl}-2H-1,2,3,4-tetrazol-5-yl)-4,5-dimethoxyphenyl]-4-oxo-4H-chromene-2-carboxamide

Traditional Name

N-[2-(2-{4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl}-1,2,3,4-tetrazol-5-yl)-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C2CN(CCC3=CC=C(C=C3)N3N=NC(=N3)C3=CC(OC)=C(OC)C=C3NC(=O)C3=CC(=O)C4=CC=CC=C4O3)CCC2=C1

InChI Identifier

InChI=1S/C38H36N6O7/c1-47-32-17-24-14-16-43(22-25(24)18-33(32)48-2)15-13-23-9-11-26(12-10-23)44-41-37(40-42-44)28-19-34(49-3)35(50-4)20-29(28)39-38(46)36-21-30(45)27-7-5-6-8-31(27)51-36/h5-12,17-21H,13-16,22H2,1-4H3,(H,39,46)

InChI Key

AHJUHHDDCJQACA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Aromatic anilides

Alternative Parents

Substituents

Aromatic anilide
Phenyltetrazole
Chromone
Tetrahydroisoquinoline
Benzopyran
1-benzopyran
O-dimethoxybenzene
Dimethoxybenzene
Phenethylamine
Methoxyaniline
2-heteroaryl carboxamide
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Aralkylamine
Pyranone
Pyran
Azole
Heteroaromatic compound
Tetrazole
Tertiary aliphatic amine
Carboxamide group
Secondary carboxylic acid amide
Tertiary amine
Amino acid or derivatives
Oxacycle
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Ether
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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
logP	4.91	ALOGPS
logP	5.42	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	11.38	ChemAxon
pKa (Strongest Basic)	8.48	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	139.16 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	216.3 m³·mol⁻¹	ChemAxon
Polarizability	75.74 Å³	ChemAxon
Number of Rings	7	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
DeepCCS	[M+H]+	254.585	30932474
DeepCCS	[M-H]-	252.686	30932474
DeepCCS	[M-2H]-	285.928	30932474
DeepCCS	[M+Na]+	260.325	30932474
AllCCS	[M+H]+	260.2	32859911
AllCCS	[M+H-H2O]+	259.6	32859911
AllCCS	[M+NH4]+	260.8	32859911
AllCCS	[M+Na]+	261.0	32859911
AllCCS	[M-H]-	226.4	32859911
AllCCS	[M+Na-2H]-	228.5	32859911
AllCCS	[M+HCOO]-	230.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	14.7466 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.44 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2683.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	187.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	241.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	176.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	144.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	547.6 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	636.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	446.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1203.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	609.9 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	1951.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	462.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	430.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	251.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	247.8 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
Encequidar	COC1=C(OC)C=C2CN(CCC3=CC=C(C=C3)N3N=NC(=N3)C3=CC(OC)=C(OC)C=C3NC(=O)C3=CC(=O)C4=CC=CC=C4O3)CCC2=C1	7207.2	Standard polar	33892256
Encequidar	COC1=C(OC)C=C2CN(CCC3=CC=C(C=C3)N3N=NC(=N3)C3=CC(OC)=C(OC)C=C3NC(=O)C3=CC(=O)C4=CC=CC=C4O3)CCC2=C1	5558.1	Standard non polar	33892256
Encequidar	COC1=C(OC)C=C2CN(CCC3=CC=C(C=C3)N3N=NC(=N3)C3=CC(OC)=C(OC)C=C3NC(=O)C3=CC(=O)C4=CC=CC=C4O3)CCC2=C1	6611.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Encequidar,1TMS,isomer #1	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(N3N=NC(C4=CC(OC)=C(OC)C=C4N(C(=O)C4=CC(=O)C5=CC=CC=C5O4)[Si](C)(C)C)=N3)C=C1)CC2	6321.0	Semi standard non polar	33892256
Encequidar,1TMS,isomer #1	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(N3N=NC(C4=CC(OC)=C(OC)C=C4N(C(=O)C4=CC(=O)C5=CC=CC=C5O4)[Si](C)(C)C)=N3)C=C1)CC2	5575.5	Standard non polar	33892256
Encequidar,1TMS,isomer #1	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(N3N=NC(C4=CC(OC)=C(OC)C=C4N(C(=O)C4=CC(=O)C5=CC=CC=C5O4)[Si](C)(C)C)=N3)C=C1)CC2	7731.7	Standard polar	33892256
Encequidar,1TBDMS,isomer #1	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(N3N=NC(C4=CC(OC)=C(OC)C=C4N(C(=O)C4=CC(=O)C5=CC=CC=C5O4)[Si](C)(C)C(C)(C)C)=N3)C=C1)CC2	6485.8	Semi standard non polar	33892256
Encequidar,1TBDMS,isomer #1	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(N3N=NC(C4=CC(OC)=C(OC)C=C4N(C(=O)C4=CC(=O)C5=CC=CC=C5O4)[Si](C)(C)C(C)(C)C)=N3)C=C1)CC2	5701.4	Standard non polar	33892256
Encequidar,1TBDMS,isomer #1	COC1=CC2=C(C=C1OC)CN(CCC1=CC=C(N3N=NC(C4=CC(OC)=C(OC)C=C4N(C(=O)C4=CC(=O)C5=CC=CC=C5O4)[Si](C)(C)C(C)(C)C)=N3)C=C1)CC2	7675.4	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Encequidar 10V, Positive-QTOF	splash10-000i-0000009000-e5b54afc47955319d80a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Encequidar 20V, Positive-QTOF	splash10-000l-0500069000-1ab199614fb0ba0e9a3e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Encequidar 40V, Positive-QTOF	splash10-00dl-0903003000-c0529b8e5414ffedccc5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Encequidar 10V, Negative-QTOF	splash10-000j-0800009000-fbc860e9d269adf9c562	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Encequidar 20V, Negative-QTOF	splash10-000b-0900027000-8b345c1b9becf8d6a9f4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Encequidar 40V, Negative-QTOF	splash10-000j-2300029000-b2869fe97603cb5a73de	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9574663

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11399764

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Encequidar (HMDB0247521)

MOL for HMDB0247521 (Encequidar)

3D MOL for HMDB0247521 (Encequidar)

3D SDF for HMDB0247521 (Encequidar)

3D-SDF for HMDB0247521 (Encequidar)

PDB for HMDB0247521 (Encequidar)

3D PDB for HMDB0247521 (Encequidar)

SMILES for HMDB0247521 (Encequidar)

INCHI for HMDB0247521 (Encequidar)

Structure for HMDB0247521 (Encequidar)

3D Structure for HMDB0247521 (Encequidar)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra