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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:44:19 UTC

Update Date

2021-09-26 22:59:58 UTC

HMDB ID

HMDB0249234

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Biricodar

Description

Biricodar belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Based on a literature review a significant number of articles have been published on Biricodar. This compound has been identified in human blood as reported by (PMID: 31557052 ). Biricodar is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Biricodar 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


  Mrv1652309112105442D          

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M  END

HMDB0249234
     RDKit          3D
Biricodar
 85 88  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112105442D          

 44 47  0  0  0  0            999 V2000
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  3  4  2  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0249234

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1OC)C(=O)C(=O)N1CCCCC1C(=O)OC(CCCC1=CN=CC=C1)CCCC1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H41N3O7/c1-41-29-20-26(21-30(42-2)32(29)43-3)31(38)33(39)37-19-5-4-16-28(37)34(40)44-27(14-6-10-24-12-8-17-35-22-24)15-7-11-25-13-9-18-36-23-25/h8-9,12-13,17-18,20-23,27-28H,4-7,10-11,14-16,19H2,1-3H3

> <INCHI_KEY>
CGVWPQOFHSAKRR-UHFFFAOYSA-N

> <FORMULA>
C34H41N3O7

> <MOLECULAR_WEIGHT>
603.716

> <EXACT_MASS>
603.294450672

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
65.05541228612383

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,7-bis(pyridin-3-yl)heptan-4-yl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
4.773048504666667

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.860795882783084

> <JCHEM_POLAR_SURFACE_AREA>
117.15000000000002

> <JCHEM_REFRACTIVITY>
164.49749999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,7-bis(pyridin-3-yl)heptan-4-yl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249234
     RDKit          3D
Biricodar
 85 88  0  0  0  0  0  0  0  0999 V2000
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 44 85  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      12.245 -20.590   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.741 -19.135   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.749 -17.971   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.245 -16.516   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.253 -15.352   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.765 -15.643   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.269 -17.098   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.261 -18.262   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      14.765 -19.717   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      16.278 -20.008   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.782 -17.389   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      17.286 -18.844   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.749 -13.897   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.757 -12.732   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.237 -13.605   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.733 -12.150   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      10.229 -14.770   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      10.733 -16.225   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.725 -17.389   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.212 -17.098   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.708 -15.643   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.716 -14.479   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.212 -13.023   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.220 -11.859   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.700 -12.732   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.196 -11.277   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.684 -10.986   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.180  -9.531   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.163  -7.785   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.651  -7.494   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       0.147  -6.039   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       1.155  -4.875   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667  -5.166   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.171  -6.621   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.204 -10.113   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.716 -10.404   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.725  -9.240   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.237  -9.531   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.245  -8.367   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      13.757  -8.658   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      14.261 -10.113   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.253 -11.277   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.741 -10.986   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    7   12                                                       
CONECT   12   11                                                            
CONECT   13    5   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   36                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   26   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

COMPND    HMDB0249234
HETATM    1  C1  UNL     1       7.294  -4.260   1.760  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.706  -3.663   0.547  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.940  -2.612   0.035  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.806  -2.165   0.704  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.013  -1.131   0.240  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.849  -0.724   1.025  1.00  0.00           C  
HETATM    7  O2  UNL     1       3.712  -1.371   2.125  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.901   0.282   0.679  1.00  0.00           C  
HETATM    9  O3  UNL     1       2.989   0.836  -0.471  1.00  0.00           O  
HETATM   10  N1  UNL     1       1.849   0.738   1.492  1.00  0.00           N  
HETATM   11  C7  UNL     1       1.643   0.323   2.843  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.299   1.487   3.729  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.310   2.446   3.185  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.638   2.844   1.753  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.866   1.649   0.899  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.456   0.971   0.734  1.00  0.00           C  
HETATM   17  O4  UNL     1      -0.561  -0.199   1.174  1.00  0.00           O  
HETATM   18  O5  UNL     1      -1.540   1.547   0.139  1.00  0.00           O  
HETATM   19  C13 UNL     1      -2.805   0.887  -0.008  1.00  0.00           C  
HETATM   20  C14 UNL     1      -3.145   0.729  -1.474  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.451   0.046  -1.621  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.526  -1.355  -1.076  1.00  0.00           C  
HETATM   23  C17 UNL     1      -3.614  -2.312  -1.723  1.00  0.00           C  
HETATM   24  C18 UNL     1      -2.375  -2.563  -1.235  1.00  0.00           C  
HETATM   25  C19 UNL     1      -1.528  -3.481  -1.875  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.009  -4.101  -3.001  1.00  0.00           C  
HETATM   27  N2  UNL     1      -3.235  -3.846  -3.475  1.00  0.00           N  
HETATM   28  C21 UNL     1      -4.052  -2.973  -2.874  1.00  0.00           C  
HETATM   29  C22 UNL     1      -3.830   1.703   0.732  1.00  0.00           C  
HETATM   30  C23 UNL     1      -3.956   3.104   0.213  1.00  0.00           C  
HETATM   31  C24 UNL     1      -4.994   3.895   0.979  1.00  0.00           C  
HETATM   32  C25 UNL     1      -6.341   3.258   0.871  1.00  0.00           C  
HETATM   33  C26 UNL     1      -6.769   2.316   1.784  1.00  0.00           C  
HETATM   34  C27 UNL     1      -8.015   1.721   1.683  1.00  0.00           C  
HETATM   35  C28 UNL     1      -8.859   2.080   0.635  1.00  0.00           C  
HETATM   36  N3  UNL     1      -8.442   2.993  -0.249  1.00  0.00           N  
HETATM   37  C29 UNL     1      -7.212   3.581  -0.150  1.00  0.00           C  
HETATM   38  C30 UNL     1       5.416  -0.555  -0.943  1.00  0.00           C  
HETATM   39  C31 UNL     1       6.544  -0.971  -1.645  1.00  0.00           C  
HETATM   40  O6  UNL     1       6.872  -0.332  -2.828  1.00  0.00           O  
HETATM   41  C32 UNL     1       6.165   0.724  -3.414  1.00  0.00           C  
HETATM   42  C33 UNL     1       7.296  -1.999  -1.145  1.00  0.00           C  
HETATM   43  O7  UNL     1       8.425  -2.456  -1.793  1.00  0.00           O  
HETATM   44  C34 UNL     1       8.466  -3.471  -2.757  1.00  0.00           C  
HETATM   45  H1  UNL     1       8.006  -5.087   2.007  1.00  0.00           H  
HETATM   46  H2  UNL     1       7.273  -3.525   2.591  1.00  0.00           H  
HETATM   47  H3  UNL     1       6.254  -4.660   1.577  1.00  0.00           H  
HETATM   48  H4  UNL     1       5.551  -2.664   1.625  1.00  0.00           H  
HETATM   49  H5  UNL     1       2.619  -0.073   3.277  1.00  0.00           H  
HETATM   50  H6  UNL     1       0.882  -0.484   2.954  1.00  0.00           H  
HETATM   51  H7  UNL     1       2.216   1.995   4.126  1.00  0.00           H  
HETATM   52  H8  UNL     1       0.833   1.027   4.652  1.00  0.00           H  
HETATM   53  H9  UNL     1       0.423   3.402   3.773  1.00  0.00           H  
HETATM   54  H10 UNL     1      -0.741   2.164   3.258  1.00  0.00           H  
HETATM   55  H11 UNL     1       1.492   3.551   1.752  1.00  0.00           H  
HETATM   56  H12 UNL     1      -0.243   3.413   1.376  1.00  0.00           H  
HETATM   57  H13 UNL     1       1.272   1.988  -0.064  1.00  0.00           H  
HETATM   58  H14 UNL     1      -2.814  -0.121   0.438  1.00  0.00           H  
HETATM   59  H15 UNL     1      -3.030   1.648  -2.045  1.00  0.00           H  
HETATM   60  H16 UNL     1      -2.357   0.031  -1.888  1.00  0.00           H  
HETATM   61  H17 UNL     1      -5.286   0.606  -1.134  1.00  0.00           H  
HETATM   62  H18 UNL     1      -4.710   0.021  -2.701  1.00  0.00           H  
HETATM   63  H19 UNL     1      -5.561  -1.785  -1.214  1.00  0.00           H  
HETATM   64  H20 UNL     1      -4.337  -1.391   0.020  1.00  0.00           H  
HETATM   65  H21 UNL     1      -1.949  -2.109  -0.353  1.00  0.00           H  
HETATM   66  H22 UNL     1      -0.538  -3.699  -1.507  1.00  0.00           H  
HETATM   67  H23 UNL     1      -1.350  -4.806  -3.488  1.00  0.00           H  
HETATM   68  H24 UNL     1      -5.030  -2.798  -3.292  1.00  0.00           H  
HETATM   69  H25 UNL     1      -3.468   1.773   1.793  1.00  0.00           H  
HETATM   70  H26 UNL     1      -4.819   1.209   0.781  1.00  0.00           H  
HETATM   71  H27 UNL     1      -3.015   3.662   0.206  1.00  0.00           H  
HETATM   72  H28 UNL     1      -4.320   3.042  -0.840  1.00  0.00           H  
HETATM   73  H29 UNL     1      -4.697   4.032   2.042  1.00  0.00           H  
HETATM   74  H30 UNL     1      -5.064   4.910   0.535  1.00  0.00           H  
HETATM   75  H31 UNL     1      -6.149   2.005   2.617  1.00  0.00           H  
HETATM   76  H32 UNL     1      -8.353   0.984   2.394  1.00  0.00           H  
HETATM   77  H33 UNL     1      -9.853   1.627   0.528  1.00  0.00           H  
HETATM   78  H34 UNL     1      -6.954   4.299  -0.893  1.00  0.00           H  
HETATM   79  H35 UNL     1       4.850   0.259  -1.363  1.00  0.00           H  
HETATM   80  H36 UNL     1       5.983   1.491  -2.606  1.00  0.00           H  
HETATM   81  H37 UNL     1       6.873   1.239  -4.114  1.00  0.00           H  
HETATM   82  H38 UNL     1       5.225   0.451  -3.898  1.00  0.00           H  
HETATM   83  H39 UNL     1       7.767  -3.299  -3.601  1.00  0.00           H  
HETATM   84  H40 UNL     1       9.502  -3.448  -3.196  1.00  0.00           H  
HETATM   85  H41 UNL     1       8.327  -4.496  -2.328  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3
CONECT    3    4    4   42
CONECT    4    5   48
CONECT    5    6   38   38
CONECT    6    7    7    8
CONECT    8    9    9   10
CONECT   10   11   15
CONECT   11   12   49   50
CONECT   12   13   51   52
CONECT   13   14   53   54
CONECT   14   15   55   56
CONECT   15   16   57
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   29   58
CONECT   20   21   59   60
CONECT   21   22   61   62
CONECT   22   23   63   64
CONECT   23   24   24   28
CONECT   24   25   65
CONECT   25   26   26   66
CONECT   26   27   67
CONECT   27   28   28
CONECT   28   68
CONECT   29   30   69   70
CONECT   30   31   71   72
CONECT   31   32   73   74
CONECT   32   33   33   37
CONECT   33   34   75
CONECT   34   35   35   76
CONECT   35   36   77
CONECT   36   37   37
CONECT   37   78
CONECT   38   39   79
CONECT   39   40   42   42
CONECT   40   41
CONECT   41   80   81   82
CONECT   42   43
CONECT   43   44
CONECT   44   83   84   85
END

HMDB0249234
     RDKit          3D
Biricodar
 85 88  0  0  0  0  0  0  0  0999 V2000
    7.2941   -4.2603    1.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7058   -3.6626    0.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9404   -2.6120    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8062   -2.1653    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134   -1.1305    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8485   -0.7244    1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.3709    2.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014    0.2816    0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    0.8359   -0.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487    0.7383    1.4921 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433    0.3227    2.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993    1.4874    3.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3101    2.4461    3.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376    2.8440    1.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8659    1.6485    0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559    0.9706    0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606   -0.1991    1.1739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.5470    0.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8051    0.8869   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445    0.7294   -1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4505    0.0458   -1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5256   -1.3554   -1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6136   -2.3118   -1.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746   -2.5628   -1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5282   -3.4807   -1.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092   -4.1012   -3.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2355   -3.8460   -3.4749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0520   -2.9730   -2.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8296    1.7031    0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9558    3.1036    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9943    3.8952    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3415    3.2577    0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7690    2.3159    1.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0152    1.7208    1.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8590    2.0798    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4421    2.9926   -0.2486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2118    3.5807   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4160   -0.5550   -0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5443   -0.9707   -1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -0.3319   -2.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1653    0.7241   -3.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2965   -1.9993   -1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4252   -2.4564   -1.7927 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4659   -3.4712   -2.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0061   -5.0871    2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732   -3.5247    2.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2538   -4.6604    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515   -2.6637    1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192   -0.0728    3.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8822   -0.4835    2.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165    1.9947    4.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8328    1.0272    4.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4229    3.4020    3.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411    2.1642    3.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924    3.5506    1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432    3.4130    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720    1.9879   -0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8137   -0.1212    0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0302    1.6481   -2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571    0.0309   -1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2861    0.6062   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7103    0.0209   -2.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5615   -1.7853   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3368   -1.3913    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9491   -2.1091   -0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377   -3.6989   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500   -4.8058   -3.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0302   -2.7979   -3.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4683    1.7733    1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8186    1.2088    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0152    3.6617    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3197    3.0422   -0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6965    4.0317    2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0645    4.9102    0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1486    2.0045    2.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3525    0.9838    2.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8528    1.6266    0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9537    4.2994   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    0.2595   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9833    1.4907   -2.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8726    1.2393   -4.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2247    0.4509   -3.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7668   -3.2994   -3.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5015   -3.4484   -3.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3269   -4.4959   -2.3279 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
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  5 38  2  0
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  1 45  1  0
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 44 85  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,7-Bis(pyridin-3-yl)heptan-4-yl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylic acid	HMDB

Chemical Formula

C₃₄H₄₁N₃O₇

Average Molecular Weight

603.716

Monoisotopic Molecular Weight

603.294450672

IUPAC Name

1,7-bis(pyridin-3-yl)heptan-4-yl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate

Traditional Name

1,7-bis(pyridin-3-yl)heptan-4-yl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1OC)C(=O)C(=O)N1CCCCC1C(=O)OC(CCCC1=CN=CC=C1)CCCC1=CN=CC=C1

InChI Identifier

InChI=1S/C34H41N3O7/c1-41-29-20-26(21-30(42-2)32(29)43-3)31(38)33(39)37-19-5-4-16-28(37)34(40)44-27(14-6-10-24-12-8-17-35-22-24)15-7-11-25-13-9-18-36-23-25/h8-9,12-13,17-18,20-23,27-28H,4-7,10-11,14-16,19H2,1-3H3

InChI Key

CGVWPQOFHSAKRR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Phenylacetamide
N-acyl-piperidine
Piperidinecarboxylic acid
Anisole
Benzoyl
Phenoxy compound
Phenol ether
Aryl ketone
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Pyridine
Piperidine
Heteroaromatic compound
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Ketone
Azacycle
Organoheterocyclic compound
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Organooxygen compound
Organic oxide
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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 (HMDB: HMDB0249234)

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	4.54	ALOGPS
logP	4.77	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	5.86	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	117.15 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	164.5 m³·mol⁻¹	ChemAxon
Polarizability	65.06 Å³	ChemAxon
Number of Rings	4	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]+	234.488	30932474
DeepCCS	[M-H]-	232.092	30932474
DeepCCS	[M-2H]-	264.977	30932474
DeepCCS	[M+Na]+	240.4	30932474
AllCCS	[M+H]+	240.0	32859911
AllCCS	[M+H-H2O]+	238.7	32859911
AllCCS	[M+NH4]+	241.1	32859911
AllCCS	[M+Na]+	241.5	32859911
AllCCS	[M-H]-	233.9	32859911
AllCCS	[M+Na-2H]-	237.3	32859911
AllCCS	[M+HCOO]-	241.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.5385 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.05 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2414.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	145.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	236.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	150.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	108.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	463.5 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	489.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	194.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1065.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	377.9 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	1604.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	322.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	363.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	272.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	257.9 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	9.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Biricodar	COC1=CC(=CC(OC)=C1OC)C(=O)C(=O)N1CCCCC1C(=O)OC(CCCC1=CN=CC=C1)CCCC1=CN=CC=C1	5261.6	Standard polar	33892256
Biricodar	COC1=CC(=CC(OC)=C1OC)C(=O)C(=O)N1CCCCC1C(=O)OC(CCCC1=CN=CC=C1)CCCC1=CN=CC=C1	4205.2	Standard non polar	33892256
Biricodar	COC1=CC(=CC(OC)=C1OC)C(=O)C(=O)N1CCCCC1C(=O)OC(CCCC1=CN=CC=C1)CCCC1=CN=CC=C1	4816.4	Semi standard non polar	33892256

Spectra

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

359713

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Biricodar

METLIN ID

Not Available

PubChem Compound

406509

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 Biricodar (HMDB0249234)

MOL for HMDB0249234 (Biricodar)

3D MOL for HMDB0249234 (Biricodar)

3D SDF for HMDB0249234 (Biricodar)

3D-SDF for HMDB0249234 (Biricodar)

PDB for HMDB0249234 (Biricodar)

3D PDB for HMDB0249234 (Biricodar)

SMILES for HMDB0249234 (Biricodar)

INCHI for HMDB0249234 (Biricodar)

Structure for HMDB0249234 (Biricodar)

3D Structure for HMDB0249234 (Biricodar)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized