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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:20:50 UTC

Update Date

2021-09-26 23:03:57 UTC

HMDB ID

HMDB0251752

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Elobixibat

Description

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


  Mrv1652309112111212D          

 48 51  0  0  0  0            999 V2000
   -2.6664    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7893    2.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    2.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    3.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6223    3.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643    4.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600    4.9056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850    4.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995    4.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140    4.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140    3.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995    3.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850    3.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600    3.0518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850    2.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8179    2.3085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643    3.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    3.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    3.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574    3.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574    2.3287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4719    3.5662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1863    3.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9008    1.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9008    1.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3297    3.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6664    6.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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  8 13  1  0  0  0  0
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  5 17  1  0  0  0  0
 11 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 10 37  1  0  0  0  0
 37 38  1  0  0  0  0
  7 39  1  0  0  0  0
 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
  5 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

HMDB0251752
     RDKit          3D
Elobixibat
 93 96  0  0  0  0  0  0  0  0999 V2000
   -6.0190    5.7005   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3381    4.3193    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1082    3.4216    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5981    2.1156    0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0832   -0.3192   -0.7458 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112111212D          

 48 51  0  0  0  0            999 V2000
   -2.6664    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7893    2.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0251752

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC1(CCCC)CN(C2=CC=CC=C2)C2=CC(SC)=C(OCC(=O)NC(C(=O)NCC(O)=O)C3=CC=CC=C3)C=C2S(=O)(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H45N3O7S2/c1-4-6-18-36(19-7-5-2)24-39(27-16-12-9-13-17-27)28-20-30(47-3)29(21-31(28)48(44,45)25-36)46-23-32(40)38-34(26-14-10-8-11-15-26)35(43)37-22-33(41)42/h8-17,20-21,34H,4-7,18-19,22-25H2,1-3H3,(H,37,43)(H,38,40)(H,41,42)

> <INCHI_KEY>
XFLQIRAKKLNXRQ-UHFFFAOYSA-N

> <FORMULA>
C36H45N3O7S2

> <MOLECULAR_WEIGHT>
695.89

> <EXACT_MASS>
695.269893149

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
75.40726059854701

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(2-{[3,3-dibutyl-7-(methylsulfanyl)-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1lambda6,5-benzothiazepin-8-yl]oxy}acetamido)-2-phenylacetamido]acetic acid

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
5.831259451666668

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.19016756354291

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5767133081913167

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7250209858612573

> <JCHEM_POLAR_SURFACE_AREA>
142.10999999999999

> <JCHEM_REFRACTIVITY>
187.89479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.94e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-(2-{[3,3-dibutyl-7-(methylsulfanyl)-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl]oxy}acetamido)-2-phenylacetamido]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251752
     RDKit          3D
Elobixibat
 93 96  0  0  0  0  0  0  0  0999 V2000
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  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
  7 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
  9 65  1  0
  9 66  1  0
 10 67  1  0
 10 68  1  0
 13 69  1  0
 14 70  1  0
 15 71  1  0
 16 72  1  0
 17 73  1  0
 19 74  1  0
 22 75  1  0
 22 76  1  0
 22 77  1  0
 25 78  1  0
 25 79  1  0
 28 80  1  0
 29 81  1  0
 32 82  1  0
 33 83  1  0
 33 84  1  0
 36 85  1  0
 38 86  1  0
 39 87  1  0
 40 88  1  0
 41 89  1  0
 42 90  1  0
 43 91  1  0
 48 92  1  0
 48 93  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      -4.977   2.461   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.207   3.984   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.003   4.944   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.232   6.467   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.028   7.427   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.360   8.814   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.859   9.157   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.345   8.197   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.679   8.967   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.013   8.197   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.013   6.657   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.679   5.887   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.345   6.657   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0      -0.859   5.697   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0       0.345   4.737   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.527   4.309   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.360   6.039   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.346   5.887   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.680   6.657   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.014   5.887   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.014   4.347   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       8.347   6.657   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       9.681   5.887   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.681   4.347   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.015   3.577   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.015   2.037   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.681   1.267   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.347   2.037   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.347   3.577   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.015   6.657   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      11.015   8.197   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      12.348   5.887   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      13.682   6.657   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.016   5.887   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      16.350   6.657   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      15.016   4.347   0.000  0.00  0.00           O+0
HETATM   37  S   UNK     0       4.346   8.967   0.000  0.00  0.00           S+0
HETATM   38  C   UNK     0       5.680   8.197   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.516  10.658   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.645  11.706   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.302  13.207   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.169  13.661   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.298  12.614   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.956  11.112   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.232   8.387   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.003   9.910   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.207  10.870   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.977  12.393   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   17   45                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   39                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   37                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14    5                                                       
CONECT   18   11   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   23   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   10   38                                                       
CONECT   38   37                                                            
CONECT   39    7   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
CONECT   45    5   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

COMPND    HMDB0251752
HETATM    1  C1  UNL     1      -6.019   5.701  -0.490  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.338   4.319   0.044  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.108   3.422   0.026  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.598   2.116   0.627  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.499   1.057   0.717  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.098  -0.177   1.326  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.144  -1.002   0.823  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.515  -0.558   0.489  1.00  0.00           C  
HETATM    9  C9  UNL     1      -8.377  -1.796   0.061  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.914   0.817  -0.656  1.00  0.00           C  
HETATM   11  N1  UNL     1      -3.083  -0.319  -0.746  1.00  0.00           N  
HETATM   12  C11 UNL     1      -3.486  -1.540  -1.322  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.030  -1.650  -2.575  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.410  -2.927  -3.027  1.00  0.00           C  
HETATM   15  C14 UNL     1      -4.263  -4.041  -2.286  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.725  -3.939  -1.038  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.340  -2.698  -0.563  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.740  -0.365  -0.276  1.00  0.00           C  
HETATM   19  C18 UNL     1      -1.048  -1.469  -0.699  1.00  0.00           C  
HETATM   20  C19 UNL     1       0.197  -1.666  -0.232  1.00  0.00           C  
HETATM   21  S1  UNL     1       1.154  -3.052  -0.855  1.00  0.00           S  
HETATM   22  C20 UNL     1       0.295  -3.865  -2.270  1.00  0.00           C  
HETATM   23  C21 UNL     1       0.888  -0.822   0.674  1.00  0.00           C  
HETATM   24  O1  UNL     1       2.088  -1.182   1.029  1.00  0.00           O  
HETATM   25  C22 UNL     1       3.279  -1.098   1.604  1.00  0.00           C  
HETATM   26  C23 UNL     1       4.262  -0.195   0.938  1.00  0.00           C  
HETATM   27  O2  UNL     1       3.929   0.788   0.307  1.00  0.00           O  
HETATM   28  N2  UNL     1       5.645  -0.576   1.083  1.00  0.00           N  
HETATM   29  C24 UNL     1       6.767   0.048   0.522  1.00  0.00           C  
HETATM   30  C25 UNL     1       7.319   1.256   1.243  1.00  0.00           C  
HETATM   31  O3  UNL     1       6.884   1.527   2.328  1.00  0.00           O  
HETATM   32  N3  UNL     1       8.318   1.968   0.522  1.00  0.00           N  
HETATM   33  C26 UNL     1       9.254   2.662  -0.121  1.00  0.00           C  
HETATM   34  C27 UNL     1      10.562   2.777   0.585  1.00  0.00           C  
HETATM   35  O4  UNL     1      10.930   2.221   1.613  1.00  0.00           O  
HETATM   36  O5  UNL     1      11.487   3.661  -0.067  1.00  0.00           O  
HETATM   37  C28 UNL     1       7.848  -0.950   0.253  1.00  0.00           C  
HETATM   38  C29 UNL     1       8.095  -2.003   1.128  1.00  0.00           C  
HETATM   39  C30 UNL     1       9.070  -2.951   0.848  1.00  0.00           C  
HETATM   40  C31 UNL     1       9.812  -2.898  -0.275  1.00  0.00           C  
HETATM   41  C32 UNL     1       9.560  -1.839  -1.157  1.00  0.00           C  
HETATM   42  C33 UNL     1       8.603  -0.871  -0.917  1.00  0.00           C  
HETATM   43  C34 UNL     1       0.176   0.280   1.077  1.00  0.00           C  
HETATM   44  C35 UNL     1      -1.132   0.531   0.620  1.00  0.00           C  
HETATM   45  S2  UNL     1      -1.899   1.961   1.279  1.00  0.00           S  
HETATM   46  O6  UNL     1      -1.773   3.073   0.316  1.00  0.00           O  
HETATM   47  O7  UNL     1      -1.145   2.383   2.513  1.00  0.00           O  
HETATM   48  C36 UNL     1      -3.523   1.543   1.753  1.00  0.00           C  
HETATM   49  H1  UNL     1      -6.651   6.472   0.028  1.00  0.00           H  
HETATM   50  H2  UNL     1      -6.289   5.746  -1.536  1.00  0.00           H  
HETATM   51  H3  UNL     1      -4.927   5.971  -0.369  1.00  0.00           H  
HETATM   52  H4  UNL     1      -7.162   3.899  -0.568  1.00  0.00           H  
HETATM   53  H5  UNL     1      -6.756   4.429   1.064  1.00  0.00           H  
HETATM   54  H6  UNL     1      -4.366   3.946   0.673  1.00  0.00           H  
HETATM   55  H7  UNL     1      -4.790   3.318  -0.996  1.00  0.00           H  
HETATM   56  H8  UNL     1      -6.486   1.845   0.091  1.00  0.00           H  
HETATM   57  H9  UNL     1      -5.921   2.394   1.668  1.00  0.00           H  
HETATM   58  H10 UNL     1      -5.368   0.075   2.417  1.00  0.00           H  
HETATM   59  H11 UNL     1      -4.213  -0.912   1.536  1.00  0.00           H  
HETATM   60  H12 UNL     1      -6.335  -1.777   1.697  1.00  0.00           H  
HETATM   61  H13 UNL     1      -5.869  -1.764   0.043  1.00  0.00           H  
HETATM   62  H14 UNL     1      -8.053   0.002   1.209  1.00  0.00           H  
HETATM   63  H15 UNL     1      -7.462   0.078  -0.470  1.00  0.00           H  
HETATM   64  H16 UNL     1      -9.042  -2.000   0.947  1.00  0.00           H  
HETATM   65  H17 UNL     1      -7.763  -2.625  -0.236  1.00  0.00           H  
HETATM   66  H18 UNL     1      -9.068  -1.386  -0.695  1.00  0.00           H  
HETATM   67  H19 UNL     1      -4.771   0.689  -1.334  1.00  0.00           H  
HETATM   68  H20 UNL     1      -3.420   1.757  -0.974  1.00  0.00           H  
HETATM   69  H21 UNL     1      -4.150  -0.784  -3.167  1.00  0.00           H  
HETATM   70  H22 UNL     1      -4.845  -2.975  -4.038  1.00  0.00           H  
HETATM   71  H23 UNL     1      -4.547  -5.042  -2.620  1.00  0.00           H  
HETATM   72  H24 UNL     1      -3.581  -4.837  -0.422  1.00  0.00           H  
HETATM   73  H25 UNL     1      -2.898  -2.682   0.443  1.00  0.00           H  
HETATM   74  H26 UNL     1      -1.525  -2.094  -1.445  1.00  0.00           H  
HETATM   75  H27 UNL     1       0.374  -3.156  -3.156  1.00  0.00           H  
HETATM   76  H28 UNL     1      -0.754  -3.967  -2.016  1.00  0.00           H  
HETATM   77  H29 UNL     1       0.770  -4.826  -2.531  1.00  0.00           H  
HETATM   78  H30 UNL     1       3.781  -2.080   1.878  1.00  0.00           H  
HETATM   79  H31 UNL     1       3.149  -0.616   2.644  1.00  0.00           H  
HETATM   80  H32 UNL     1       5.856  -1.453   1.693  1.00  0.00           H  
HETATM   81  H33 UNL     1       6.495   0.454  -0.507  1.00  0.00           H  
HETATM   82  H34 UNL     1       8.312   2.922   1.510  1.00  0.00           H  
HETATM   83  H35 UNL     1       8.968   3.746  -0.395  1.00  0.00           H  
HETATM   84  H36 UNL     1       9.483   2.209  -1.178  1.00  0.00           H  
HETATM   85  H37 UNL     1      11.584   4.603   0.358  1.00  0.00           H  
HETATM   86  H38 UNL     1       7.551  -2.097   2.069  1.00  0.00           H  
HETATM   87  H39 UNL     1       9.210  -3.784   1.587  1.00  0.00           H  
HETATM   88  H40 UNL     1      10.551  -3.634  -0.521  1.00  0.00           H  
HETATM   89  H41 UNL     1      10.130  -1.783  -2.059  1.00  0.00           H  
HETATM   90  H42 UNL     1       8.433  -0.053  -1.600  1.00  0.00           H  
HETATM   91  H43 UNL     1       0.589   1.043   1.769  1.00  0.00           H  
HETATM   92  H44 UNL     1      -3.418   0.716   2.527  1.00  0.00           H  
HETATM   93  H45 UNL     1      -4.017   2.351   2.325  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   52   53
CONECT    3    4   54   55
CONECT    4    5   56   57
CONECT    5    6   10   48
CONECT    6    7   58   59
CONECT    7    8   60   61
CONECT    8    9   62   63
CONECT    9   64   65   66
CONECT   10   11   67   68
CONECT   11   12   18
CONECT   12   13   13   17
CONECT   13   14   69
CONECT   14   15   15   70
CONECT   15   16   71
CONECT   16   17   17   72
CONECT   17   73
CONECT   18   19   19   44
CONECT   19   20   74
CONECT   20   21   23   23
CONECT   21   22
CONECT   22   75   76   77
CONECT   23   24   43
CONECT   24   25
CONECT   25   26   78   79
CONECT   26   27   27   28
CONECT   28   29   80
CONECT   29   30   37   81
CONECT   30   31   31   32
CONECT   32   33   82
CONECT   33   34   83   84
CONECT   34   35   35   36
CONECT   36   85
CONECT   37   38   38   42
CONECT   38   39   86
CONECT   39   40   40   87
CONECT   40   41   88
CONECT   41   42   42   89
CONECT   42   90
CONECT   43   44   44   91
CONECT   44   45
CONECT   45   46   46   47   47
CONECT   45   48
CONECT   48   92   93
END

HMDB0251752
     RDKit          3D
Elobixibat
 93 96  0  0  0  0  0  0  0  0999 V2000
   -6.0190    5.7005   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3381    4.3193    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1082    3.4216    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5981    2.1156    0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4987    1.0568    0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0978   -0.1767    1.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1438   -1.0023    0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5148   -0.5577    0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3774   -1.7957    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9139    0.8167   -0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832   -0.3192   -0.7458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4858   -1.5401   -1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0301   -1.6498   -2.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4105   -2.9265   -3.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2630   -4.0412   -2.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7253   -3.9387   -1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3402   -2.6977   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7403   -0.3648   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0475   -1.4686   -0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969   -1.6658   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1536   -3.0517   -0.8550 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947   -3.8648   -2.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8882   -0.8216    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875   -1.1816    1.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792   -1.0984    1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2618   -0.1951    0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    0.7878    0.3073 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6452   -0.5765    1.0830 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7666    0.0485    0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3185    1.2555    1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8838    1.5266    2.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3179    1.9678    0.5219 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2543    2.6624   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5616    2.7771    0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9302    2.2206    1.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4870    3.6615   -0.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8480   -0.9496    0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0954   -2.0029    1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0703   -2.9507    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8120   -2.8984   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5599   -1.8393   -1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6026   -0.8713   -0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1755    0.2802    1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316    0.5308    0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989    1.9611    1.2787 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.7730    3.0735    0.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447    2.3827    2.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233    1.5427    1.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6511    6.4720    0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2891    5.7458   -1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9269    5.9709   -0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1625    3.8989   -0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7562    4.4289    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3661    3.9463    0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7898    3.3175   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4862    1.8449    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9211    2.3939    1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3676    0.0753    2.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2134   -0.9121    1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3348   -1.7765    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8691   -1.7637    0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0530    0.0023    1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4622    0.0775   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0420   -1.9996    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7633   -2.6252   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0681   -1.3862   -0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7715    0.6890   -1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203    1.7572   -0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1496   -0.7845   -3.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8447   -2.9755   -4.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5470   -5.0416   -2.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5807   -4.8370   -0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8977   -2.6821    0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254   -2.0942   -1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737   -3.1556   -3.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545   -3.9673   -2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7703   -4.8262   -2.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7815   -2.0803    1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492   -0.6159    2.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556   -1.4534    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4950    0.4539   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3125    2.9221    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9681    3.7458   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4826    2.2094   -1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5837    4.6029    0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5511   -2.0968    2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2101   -3.7841    1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5508   -3.6342   -0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1299   -1.7835   -2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333   -0.0527   -1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888    1.0434    1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179    0.7165    2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0173    2.3514    2.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
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 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 29 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 23 43  1  0
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 44 45  1  0
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 45 47  2  0
 45 48  1  0
 48  5  1  0
 17 12  1  0
 44 18  1  0
 42 37  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
  7 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
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  9 66  1  0
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 36 85  1  0
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 41 89  1  0
 42 90  1  0
 43 91  1  0
 48 92  1  0
 48 93  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₆H₄₅N₃O₇S₂

Average Molecular Weight

695.89

Monoisotopic Molecular Weight

695.269893149

IUPAC Name

2-[2-(2-{[3,3-dibutyl-7-(methylsulfanyl)-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1lambda6,5-benzothiazepin-8-yl]oxy}acetamido)-2-phenylacetamido]acetic acid

Traditional Name

[2-(2-{[3,3-dibutyl-7-(methylsulfanyl)-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl]oxy}acetamido)-2-phenylacetamido]acetic acid

CAS Registry Number

Not Available

SMILES

CCCCC1(CCCC)CN(C2=CC=CC=C2)C2=CC(SC)=C(OCC(=O)NC(C(=O)NCC(O)=O)C3=CC=CC=C3)C=C2S(=O)(=O)C1

InChI Identifier

InChI=1S/C36H45N3O7S2/c1-4-6-18-36(19-7-5-2)24-39(27-16-12-9-13-17-27)28-20-30(47-3)29(21-31(28)48(44,45)25-36)46-23-32(40)38-34(26-14-10-8-11-15-26)35(43)37-22-33(41)42/h8-17,20-21,34H,4-7,18-19,22-25H2,1-3H3,(H,37,43)(H,38,40)(H,41,42)

InChI Key

XFLQIRAKKLNXRQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alkyldiarylamine
Alpha-amino acid amide
Benzothiazepine
Alpha-amino acid or derivatives
Phenylacetamide
N-substituted-alpha-amino acid
Aniline or substituted anilines
Tertiary aliphatic/aromatic amine
Aryl thioether
Thiophenol ether
Phenol ether
Alkylarylthioether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Sulfone
Amino acid
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Tertiary amine
Thioether
Azacycle
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Sulfenyl compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Amine
Organosulfur compound
Organooxygen compound
Organic oxygen compound
Organonitrogen 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 (HMDB: HMDB0251752)

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	4.78	ALOGPS
logP	5.83	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	3.58	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	142.11 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	187.89 m³·mol⁻¹	ChemAxon
Polarizability	75.41 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]+	241.574	30932474
DeepCCS	[M-H]-	239.733	30932474
DeepCCS	[M-2H]-	272.974	30932474
DeepCCS	[M+Na]+	247.315	30932474
AllCCS	[M+H]+	255.4	32859911
AllCCS	[M+H-H2O]+	254.8	32859911
AllCCS	[M+NH4]+	255.9	32859911
AllCCS	[M+Na]+	256.0	32859911
AllCCS	[M-H]-	227.6	32859911
AllCCS	[M+Na-2H]-	231.1	32859911
AllCCS	[M+HCOO]-	235.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	20.7571 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.86 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3833.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	270.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	281.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	188.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	323.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	973.6 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	876.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	101.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1926.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	792.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2361.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	551.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	597.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	133.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	87.4 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	9.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Elobixibat	CCCCC1(CCCC)CN(C2=CC=CC=C2)C2=CC(SC)=C(OCC(=O)NC(C(=O)NCC(O)=O)C3=CC=CC=C3)C=C2S(=O)(=O)C1	7014.4	Standard polar	33892256
Elobixibat	CCCCC1(CCCC)CN(C2=CC=CC=C2)C2=CC(SC)=C(OCC(=O)NC(C(=O)NCC(O)=O)C3=CC=CC=C3)C=C2S(=O)(=O)C1	4578.5	Standard non polar	33892256
Elobixibat	CCCCC1(CCCC)CN(C2=CC=CC=C2)C2=CC(SC)=C(OCC(=O)NC(C(=O)NCC(O)=O)C3=CC=CC=C3)C=C2S(=O)(=O)C1	5584.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Elobixibat,2TMS,isomer #1	CCCCC1(CCCC)CN(C2=CC=CC=C2)C2=CC(SC)=C(OCC(=O)N(C(C(=O)NCC(=O)O[Si](C)(C)C)C3=CC=CC=C3)[Si](C)(C)C)C=C2S(=O)(=O)C1	5186.8	Semi standard non polar	33892256
Elobixibat,2TMS,isomer #1	CCCCC1(CCCC)CN(C2=CC=CC=C2)C2=CC(SC)=C(OCC(=O)N(C(C(=O)NCC(=O)O[Si](C)(C)C)C3=CC=CC=C3)[Si](C)(C)C)C=C2S(=O)(=O)C1	4874.4	Standard non polar	33892256
Elobixibat,2TMS,isomer #1	CCCCC1(CCCC)CN(C2=CC=CC=C2)C2=CC(SC)=C(OCC(=O)N(C(C(=O)NCC(=O)O[Si](C)(C)C)C3=CC=CC=C3)[Si](C)(C)C)C=C2S(=O)(=O)C1	6952.6	Standard polar	33892256
Elobixibat,2TMS,isomer #2	CCCCC1(CCCC)CN(C2=CC=CC=C2)C2=CC(SC)=C(OCC(=O)NC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C3=CC=CC=C3)C=C2S(=O)(=O)C1	5267.2	Semi standard non polar	33892256
Elobixibat,2TMS,isomer #2	CCCCC1(CCCC)CN(C2=CC=CC=C2)C2=CC(SC)=C(OCC(=O)NC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C3=CC=CC=C3)C=C2S(=O)(=O)C1	4891.9	Standard non polar	33892256
Elobixibat,2TMS,isomer #2	CCCCC1(CCCC)CN(C2=CC=CC=C2)C2=CC(SC)=C(OCC(=O)NC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C3=CC=CC=C3)C=C2S(=O)(=O)C1	6940.0	Standard polar	33892256
Elobixibat,2TMS,isomer #3	CCCCC1(CCCC)CN(C2=CC=CC=C2)C2=CC(SC)=C(OCC(=O)N(C(C(=O)N(CC(=O)O)[Si](C)(C)C)C3=CC=CC=C3)[Si](C)(C)C)C=C2S(=O)(=O)C1	5191.3	Semi standard non polar	33892256
Elobixibat,2TMS,isomer #3	CCCCC1(CCCC)CN(C2=CC=CC=C2)C2=CC(SC)=C(OCC(=O)N(C(C(=O)N(CC(=O)O)[Si](C)(C)C)C3=CC=CC=C3)[Si](C)(C)C)C=C2S(=O)(=O)C1	4922.2	Standard non polar	33892256
Elobixibat,2TMS,isomer #3	CCCCC1(CCCC)CN(C2=CC=CC=C2)C2=CC(SC)=C(OCC(=O)N(C(C(=O)N(CC(=O)O)[Si](C)(C)C)C3=CC=CC=C3)[Si](C)(C)C)C=C2S(=O)(=O)C1	6992.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Elobixibat GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elobixibat GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elobixibat GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elobixibat GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elobixibat GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elobixibat GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	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 - Elobixibat 10V, Positive-QTOF	splash10-0005-0000097000-ff4a9785620010ea0282	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elobixibat 20V, Positive-QTOF	splash10-014i-0000090000-db61b7e2ca912f45958e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elobixibat 40V, Positive-QTOF	splash10-0a4i-4912200000-4b927cb67ebfeda2b6db	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elobixibat 10V, Negative-QTOF	splash10-000f-5000029000-ff0d9e42739c0e62d932	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elobixibat 20V, Negative-QTOF	splash10-006y-9000144000-79aaac39b4fda9d17253	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elobixibat 40V, Negative-QTOF	splash10-006t-9803261000-e680a6e4de9e70fceb31	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

64880707

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Elobixibat

METLIN ID

Not Available

PubChem Compound

69614487

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 Elobixibat (HMDB0251752)

MOL for HMDB0251752 (Elobixibat)

3D MOL for HMDB0251752 (Elobixibat)

3D SDF for HMDB0251752 (Elobixibat)

3D-SDF for HMDB0251752 (Elobixibat)

PDB for HMDB0251752 (Elobixibat)

3D PDB for HMDB0251752 (Elobixibat)

SMILES for HMDB0251752 (Elobixibat)

INCHI for HMDB0251752 (Elobixibat)

Structure for HMDB0251752 (Elobixibat)

3D Structure for HMDB0251752 (Elobixibat)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra