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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:50:20 UTC

Update Date

2021-09-26 23:17:43 UTC

HMDB ID

HMDB0259884

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Belnacasan

Description

1-(2-{[(4-amino-3-chlorophenyl)(hydroxy)methylidene]amino}-3,3-dimethylbutanoyl)-N-(2-ethoxy-5-oxooxolan-3-yl)pyrrolidine-2-carboximidic acid 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 very few articles have been published on 1-(2-{[(4-amino-3-chlorophenyl)(hydroxy)methylidene]amino}-3,3-dimethylbutanoyl)-N-(2-ethoxy-5-oxooxolan-3-yl)pyrrolidine-2-carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Belnacasan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Belnacasan 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


  Mrv1652309122100502D          

 35 37  0  0  0  0            999 V2000
    4.9462   -1.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9462   -2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3281   -3.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731   -4.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481   -4.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7632   -5.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0259884
     RDKit          3D
Belnacasan
 68 70  0  0  0  0  0  0  0  0999 V2000
    3.7441    1.4685   -2.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309122100502D          

 35 37  0  0  0  0            999 V2000
    4.9462   -1.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9462   -2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0259884

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(NC(=O)C1=CC(Cl)=C(N)C=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H33ClN4O6/c1-5-34-23-16(12-18(30)35-23)27-21(32)17-7-6-10-29(17)22(33)19(24(2,3)4)28-20(31)13-8-9-15(26)14(25)11-13/h8-9,11,16-17,19,23H,5-7,10,12,26H2,1-4H3,(H,27,32)(H,28,31)

> <INCHI_KEY>
SJDDOCKBXFJEJB-UHFFFAOYSA-N

> <FORMULA>
C24H33ClN4O6

> <MOLECULAR_WEIGHT>
509.0

> <EXACT_MASS>
508.2088625

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
51.868983203281246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{2-[(4-amino-3-chlorophenyl)formamido]-3,3-dimethylbutanoyl}-N-(2-ethoxy-5-oxooxolan-3-yl)pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.6726472966666663

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.384123121071053

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.641583670264822

> <JCHEM_PKA_STRONGEST_BASIC>
1.9918310594536988

> <JCHEM_POLAR_SURFACE_AREA>
140.06

> <JCHEM_REFRACTIVITY>
128.9999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2-[(4-amino-3-chlorophenyl)formamido]-3,3-dimethylbutanoyl}-N-(2-ethoxy-5-oxooxolan-3-yl)pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259884
     RDKit          3D
Belnacasan
 68 70  0  0  0  0  0  0  0  0999 V2000
    3.7441    1.4685   -2.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8429    2.6843   -2.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    2.4380   -0.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0591    1.6599   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054    2.2985    0.8558 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2204    2.1091    1.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807    2.7670    3.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313    1.0435    1.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5740    0.4009    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021   -0.4899    0.8487 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5295   -1.8476    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -2.2301   -0.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761   -2.8125    0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652   -4.1862    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163   -4.8725    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647   -3.6909    1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1270   -2.6086    0.6455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4317   -1.6337   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084   -0.7430   -0.6957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085   -1.2696   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9490    0.1304   -0.3102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056    1.1614   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8288    1.0952   -1.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4955    2.5483   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076    3.3235    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2114    4.6293    0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296    5.1169    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6208    6.4219    1.1081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220    4.3154    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309    4.9574    0.0674 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150    3.0497   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9105   -2.1926   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149   -3.5615   -0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5513   -2.2868    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0778   -1.7227   -1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849    1.3481   -3.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9926    0.5750   -2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3482    1.4875   -3.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6833    3.2889   -2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    3.3126   -2.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497    1.3757   -1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    1.4855    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2255    0.2693    2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3766   -0.1096   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539   -0.0661    1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253   -3.0800    1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663   -4.0064   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788   -4.7148    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2284   -5.2368   -0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754   -5.6276    1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3887   -3.9126    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500   -3.6402    2.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7581   -1.3126   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190    0.5063    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5283    2.9818    0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0527    5.2122    1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1705    7.2274    0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151    6.5982    1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245    2.4131   -0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5446   -3.6156   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611   -4.3463   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2479   -3.7863   -1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244   -2.2510    1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607   -1.4800    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1728   -3.2261    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6513   -1.1787   -2.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5261   -2.6695   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8582   -1.2924   -0.6797 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 20 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
  9  4  1  0
 17 13  1  0
 31 24  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  4 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 20 53  1  0
 21 54  1  0
 25 55  1  0
 26 56  1  0
 28 57  1  0
 28 58  1  0
 31 59  1  0
 33 60  1  0
 33 61  1  0
 33 62  1  0
 34 63  1  0
 34 64  1  0
 34 65  1  0
 35 66  1  0
 35 67  1  0
 35 68  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       9.233  -2.349   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.233  -3.889   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.567  -4.659   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.567  -6.199   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.812  -7.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.337  -8.569   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.797  -8.569   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.891  -9.815   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       9.321  -7.104   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      13.277  -6.628   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      14.421  -7.659   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      14.101  -9.165   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      15.886  -7.183   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.362  -5.718   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.902  -5.718   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.378  -7.183   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      17.132  -8.088   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      17.132  -9.628   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      15.798 -10.398   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      18.466 -10.398   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.799  -9.628   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.133  -8.858   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.569 -10.962   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.029  -8.294   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      18.466 -11.938   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      19.799 -12.708   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      21.133 -11.938   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      19.799 -14.248   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.133 -15.018   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.133 -16.558   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.799 -17.328   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.466 -16.558   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.466 -15.018   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      19.799 -18.868   0.000  0.00  0.00           N+0
HETATM   35 Cl   UNK     0      22.467 -17.328   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    4                                                       
CONECT   10    5   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   20   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   31                                                            
CONECT   35   30                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

COMPND    HMDB0259884
HETATM    1  C1  UNL     1       3.744   1.468  -2.956  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.843   2.684  -2.113  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.057   2.438  -0.778  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.059   1.660  -0.248  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.405   2.298   0.856  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.220   2.109   1.961  1.00  0.00           C  
HETATM    7  O3  UNL     1       3.081   2.767   3.042  1.00  0.00           O  
HETATM    8  C5  UNL     1       4.231   1.044   1.665  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.574   0.401   0.412  1.00  0.00           C  
HETATM   10  N1  UNL     1       2.502  -0.490   0.849  1.00  0.00           N  
HETATM   11  C7  UNL     1       2.529  -1.848   0.520  1.00  0.00           C  
HETATM   12  O4  UNL     1       3.557  -2.230  -0.180  1.00  0.00           O  
HETATM   13  C8  UNL     1       1.576  -2.812   0.878  1.00  0.00           C  
HETATM   14  C9  UNL     1       1.665  -4.186   0.188  1.00  0.00           C  
HETATM   15  C10 UNL     1       0.416  -4.873   0.784  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.365  -3.691   1.428  1.00  0.00           C  
HETATM   17  N2  UNL     1       0.127  -2.609   0.646  1.00  0.00           N  
HETATM   18  C12 UNL     1      -0.432  -1.634  -0.136  1.00  0.00           C  
HETATM   19  O5  UNL     1       0.408  -0.743  -0.696  1.00  0.00           O  
HETATM   20  C13 UNL     1      -1.809  -1.270  -0.559  1.00  0.00           C  
HETATM   21  N3  UNL     1      -1.949   0.130  -0.310  1.00  0.00           N  
HETATM   22  C14 UNL     1      -2.806   1.161  -0.650  1.00  0.00           C  
HETATM   23  O6  UNL     1      -3.829   1.095  -1.357  1.00  0.00           O  
HETATM   24  C15 UNL     1      -2.495   2.548  -0.155  1.00  0.00           C  
HETATM   25  C16 UNL     1      -3.508   3.323   0.325  1.00  0.00           C  
HETATM   26  C17 UNL     1      -3.211   4.629   0.750  1.00  0.00           C  
HETATM   27  C18 UNL     1      -1.930   5.117   0.685  1.00  0.00           C  
HETATM   28  N4  UNL     1      -1.621   6.422   1.108  1.00  0.00           N  
HETATM   29  C19 UNL     1      -0.922   4.315   0.191  1.00  0.00           C  
HETATM   30 CL1  UNL     1       0.731   4.957   0.067  1.00  0.00          CL  
HETATM   31  C20 UNL     1      -1.215   3.050  -0.217  1.00  0.00           C  
HETATM   32  C21 UNL     1      -2.911  -2.193  -0.293  1.00  0.00           C  
HETATM   33  C22 UNL     1      -2.615  -3.562  -0.905  1.00  0.00           C  
HETATM   34  C23 UNL     1      -3.551  -2.287   1.011  1.00  0.00           C  
HETATM   35  C24 UNL     1      -4.078  -1.723  -1.270  1.00  0.00           C  
HETATM   36  H1  UNL     1       2.685   1.348  -3.313  1.00  0.00           H  
HETATM   37  H2  UNL     1       3.993   0.575  -2.344  1.00  0.00           H  
HETATM   38  H3  UNL     1       4.348   1.487  -3.887  1.00  0.00           H  
HETATM   39  H4  UNL     1       4.683   3.289  -2.518  1.00  0.00           H  
HETATM   40  H5  UNL     1       2.937   3.313  -2.283  1.00  0.00           H  
HETATM   41  H6  UNL     1       2.350   1.376  -1.030  1.00  0.00           H  
HETATM   42  H7  UNL     1       5.202   1.485   1.409  1.00  0.00           H  
HETATM   43  H8  UNL     1       4.226   0.269   2.415  1.00  0.00           H  
HETATM   44  H9  UNL     1       4.377  -0.110  -0.126  1.00  0.00           H  
HETATM   45  H10 UNL     1       1.754  -0.066   1.424  1.00  0.00           H  
HETATM   46  H11 UNL     1       1.625  -3.080   1.999  1.00  0.00           H  
HETATM   47  H12 UNL     1       1.566  -4.006  -0.895  1.00  0.00           H  
HETATM   48  H13 UNL     1       2.579  -4.715   0.479  1.00  0.00           H  
HETATM   49  H14 UNL     1      -0.228  -5.237  -0.028  1.00  0.00           H  
HETATM   50  H15 UNL     1       0.675  -5.628   1.545  1.00  0.00           H  
HETATM   51  H16 UNL     1      -1.389  -3.913   1.533  1.00  0.00           H  
HETATM   52  H17 UNL     1       0.150  -3.640   2.453  1.00  0.00           H  
HETATM   53  H18 UNL     1      -1.758  -1.313  -1.741  1.00  0.00           H  
HETATM   54  H19 UNL     1      -1.119   0.506   0.363  1.00  0.00           H  
HETATM   55  H20 UNL     1      -4.528   2.982   0.381  1.00  0.00           H  
HETATM   56  H21 UNL     1      -4.053   5.212   1.123  1.00  0.00           H  
HETATM   57  H22 UNL     1      -2.171   7.227   0.780  1.00  0.00           H  
HETATM   58  H23 UNL     1      -0.815   6.598   1.757  1.00  0.00           H  
HETATM   59  H24 UNL     1      -0.424   2.413  -0.597  1.00  0.00           H  
HETATM   60  H25 UNL     1      -1.545  -3.616  -1.153  1.00  0.00           H  
HETATM   61  H26 UNL     1      -2.861  -4.346  -0.186  1.00  0.00           H  
HETATM   62  H27 UNL     1      -3.248  -3.786  -1.793  1.00  0.00           H  
HETATM   63  H28 UNL     1      -2.924  -2.251   1.914  1.00  0.00           H  
HETATM   64  H29 UNL     1      -4.361  -1.480   1.168  1.00  0.00           H  
HETATM   65  H30 UNL     1      -4.173  -3.226   1.110  1.00  0.00           H  
HETATM   66  H31 UNL     1      -3.651  -1.179  -2.098  1.00  0.00           H  
HETATM   67  H32 UNL     1      -4.526  -2.670  -1.722  1.00  0.00           H  
HETATM   68  H33 UNL     1      -4.858  -1.292  -0.680  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   39   40
CONECT    3    4
CONECT    4    5    9   41
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   42   43
CONECT    9   10   44
CONECT   10   11   45
CONECT   11   12   12   13
CONECT   13   14   17   46
CONECT   14   15   47   48
CONECT   15   16   49   50
CONECT   16   17   51   52
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21   32   53
CONECT   21   22   54
CONECT   22   23   23   24
CONECT   24   25   25   31
CONECT   25   26   55
CONECT   26   27   27   56
CONECT   27   28   29
CONECT   28   57   58
CONECT   29   30   31   31
CONECT   31   59
CONECT   32   33   34   35
CONECT   33   60   61   62
CONECT   34   63   64   65
CONECT   35   66   67   68
END

HMDB0259884
     RDKit          3D
Belnacasan
 68 70  0  0  0  0  0  0  0  0999 V2000
    3.7441    1.4685   -2.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8429    2.6843   -2.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    2.4380   -0.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0591    1.6599   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054    2.2985    0.8558 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2204    2.1091    1.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807    2.7670    3.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313    1.0435    1.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5740    0.4009    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021   -0.4899    0.8487 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5295   -1.8476    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -2.2301   -0.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761   -2.8125    0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652   -4.1862    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163   -4.8725    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647   -3.6909    1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1270   -2.6086    0.6455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4317   -1.6337   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084   -0.7430   -0.6957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085   -1.2696   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9490    0.1304   -0.3102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056    1.1614   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8288    1.0952   -1.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4955    2.5483   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076    3.3235    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2114    4.6293    0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296    5.1169    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6208    6.4219    1.1081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220    4.3154    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309    4.9574    0.0674 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150    3.0497   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9105   -2.1926   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149   -3.5615   -0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5513   -2.2868    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0778   -1.7227   -1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849    1.3481   -3.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9926    0.5750   -2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3482    1.4875   -3.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6833    3.2889   -2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    3.3126   -2.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497    1.3757   -1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    1.4855    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2255    0.2693    2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3766   -0.1096   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539   -0.0661    1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253   -3.0800    1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663   -4.0064   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788   -4.7148    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2284   -5.2368   -0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754   -5.6276    1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3887   -3.9126    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500   -3.6402    2.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7581   -1.3126   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190    0.5063    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5283    2.9818    0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0527    5.2122    1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1705    7.2274    0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151    6.5982    1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245    2.4131   -0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5446   -3.6156   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611   -4.3463   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2479   -3.7863   -1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244   -2.2510    1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607   -1.4800    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1728   -3.2261    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6513   -1.1787   -2.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5261   -2.6695   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8582   -1.2924   -0.6797 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 20 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
  9  4  1  0
 17 13  1  0
 31 24  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  4 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 20 53  1  0
 21 54  1  0
 25 55  1  0
 26 56  1  0
 28 57  1  0
 28 58  1  0
 31 59  1  0
 33 60  1  0
 33 61  1  0
 33 62  1  0
 34 63  1  0
 34 64  1  0
 34 65  1  0
 35 66  1  0
 35 67  1  0
 35 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(2-{[(4-amino-3-chlorophenyl)(hydroxy)methylidene]amino}-3,3-dimethylbutanoyl)-N-(2-ethoxy-5-oxooxolan-3-yl)pyrrolidine-2-carboximidate	Generator

Chemical Formula

C₂₄H₃₃ClN₄O₆

Average Molecular Weight

509.0

Monoisotopic Molecular Weight

508.2088625

IUPAC Name

1-{2-[(4-amino-3-chlorophenyl)formamido]-3,3-dimethylbutanoyl}-N-(2-ethoxy-5-oxooxolan-3-yl)pyrrolidine-2-carboxamide

Traditional Name

1-{2-[(4-amino-3-chlorophenyl)formamido]-3,3-dimethylbutanoyl}-N-(2-ethoxy-5-oxooxolan-3-yl)pyrrolidine-2-carboxamide

CAS Registry Number

Not Available

SMILES

CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(NC(=O)C1=CC(Cl)=C(N)C=C1)C(C)(C)C

InChI Identifier

InChI=1S/C24H33ClN4O6/c1-5-34-23-16(12-18(30)35-23)27-21(32)17-7-6-10-29(17)22(33)19(24(2,3)4)28-20(31)13-8-9-15(26)14(25)11-13/h8-9,11,16-17,19,23H,5-7,10,12,26H2,1-4H3,(H,27,32)(H,28,31)

InChI Key

SJDDOCKBXFJEJB-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
Hippuric acid or derivatives
Proline or derivatives
Valine or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Aminobenzamide
3-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Aminobenzoic acid or derivatives
Benzoic acid or derivatives
Benzamide
Pyrrolidine carboxylic acid or derivatives
N-acylpyrrolidine
Aniline or substituted anilines
Benzoyl
Pyrrolidine-2-carboxamide
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Gamma butyrolactone
Benzenoid
Primary aromatic amine
Oxolane
Pyrrolidine
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Carboxamide group
Lactone
Amino acid or derivatives
Carboxylic acid ester
Acetal
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Primary amine
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Organochloride
Organohalogen compound
Carbonyl group
Organooxygen compound
Amine
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)

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	2.03	ALOGPS
logP	1.67	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.64	ChemAxon
pKa (Strongest Basic)	1.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	140.06 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	129 m³·mol⁻¹	ChemAxon
Polarizability	51.87 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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
AllCCS	[M+H]+	216.587	32859911
AllCCS	[M+H-H2O]+	215.063	32859911
AllCCS	[M+Na]+	218.359	32859911
AllCCS	[M+NH4]+	217.968	32859911
AllCCS	[M-H]-	208.352	32859911
AllCCS	[M+Na-2H]-	210.003	32859911
AllCCS	[M+HCOO]-	211.953	32859911
DeepCCS	[M+H]+	213.015	30932474
DeepCCS	[M-H]-	210.62	30932474
DeepCCS	[M-2H]-	243.503	30932474
DeepCCS	[M+Na]+	218.928	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Belnacasan	CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(NC(=O)C1=CC(Cl)=C(N)C=C1)C(C)(C)C	4522.8	Standard polar	33892256
Belnacasan	CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(NC(=O)C1=CC(Cl)=C(N)C=C1)C(C)(C)C	3535.3	Standard non polar	33892256
Belnacasan	CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(NC(=O)C1=CC(Cl)=C(N)C=C1)C(C)(C)C	4035.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Belnacasan,1TMS,isomer #1	CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(NC(=O)C1=CC=C(N[Si](C)(C)C)C(Cl)=C1)C(C)(C)C	4122.6	Semi standard non polar	33892256
Belnacasan,1TMS,isomer #1	CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(NC(=O)C1=CC=C(N[Si](C)(C)C)C(Cl)=C1)C(C)(C)C	3690.4	Standard non polar	33892256
Belnacasan,1TMS,isomer #1	CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(NC(=O)C1=CC=C(N[Si](C)(C)C)C(Cl)=C1)C(C)(C)C	5455.9	Standard polar	33892256
Belnacasan,1TMS,isomer #2	CCOC1OC(=O)CC1N(C(=O)C1CCCN1C(=O)C(NC(=O)C1=CC=C(N)C(Cl)=C1)C(C)(C)C)[Si](C)(C)C	3929.5	Semi standard non polar	33892256
Belnacasan,1TMS,isomer #2	CCOC1OC(=O)CC1N(C(=O)C1CCCN1C(=O)C(NC(=O)C1=CC=C(N)C(Cl)=C1)C(C)(C)C)[Si](C)(C)C	3626.4	Standard non polar	33892256
Belnacasan,1TMS,isomer #2	CCOC1OC(=O)CC1N(C(=O)C1CCCN1C(=O)C(NC(=O)C1=CC=C(N)C(Cl)=C1)C(C)(C)C)[Si](C)(C)C	5503.5	Standard polar	33892256
Belnacasan,1TMS,isomer #3	CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(N(C(=O)C1=CC=C(N)C(Cl)=C1)[Si](C)(C)C)C(C)(C)C	3876.0	Semi standard non polar	33892256
Belnacasan,1TMS,isomer #3	CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(N(C(=O)C1=CC=C(N)C(Cl)=C1)[Si](C)(C)C)C(C)(C)C	3567.5	Standard non polar	33892256
Belnacasan,1TMS,isomer #3	CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(N(C(=O)C1=CC=C(N)C(Cl)=C1)[Si](C)(C)C)C(C)(C)C	5606.2	Standard polar	33892256
Belnacasan,2TMS,isomer #1	CCOC1OC(=O)CC1N(C(=O)C1CCCN1C(=O)C(NC(=O)C1=CC=C(N[Si](C)(C)C)C(Cl)=C1)C(C)(C)C)[Si](C)(C)C	4026.8	Semi standard non polar	33892256
Belnacasan,2TMS,isomer #1	CCOC1OC(=O)CC1N(C(=O)C1CCCN1C(=O)C(NC(=O)C1=CC=C(N[Si](C)(C)C)C(Cl)=C1)C(C)(C)C)[Si](C)(C)C	3704.3	Standard non polar	33892256
Belnacasan,2TMS,isomer #1	CCOC1OC(=O)CC1N(C(=O)C1CCCN1C(=O)C(NC(=O)C1=CC=C(N[Si](C)(C)C)C(Cl)=C1)C(C)(C)C)[Si](C)(C)C	4895.9	Standard polar	33892256
Belnacasan,2TMS,isomer #2	CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(N(C(=O)C1=CC=C(N[Si](C)(C)C)C(Cl)=C1)[Si](C)(C)C)C(C)(C)C	3963.1	Semi standard non polar	33892256
Belnacasan,2TMS,isomer #2	CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(N(C(=O)C1=CC=C(N[Si](C)(C)C)C(Cl)=C1)[Si](C)(C)C)C(C)(C)C	3668.9	Standard non polar	33892256
Belnacasan,2TMS,isomer #2	CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(N(C(=O)C1=CC=C(N[Si](C)(C)C)C(Cl)=C1)[Si](C)(C)C)C(C)(C)C	5009.3	Standard polar	33892256
Belnacasan,2TMS,isomer #3	CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(NC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1)C(C)(C)C	4019.4	Semi standard non polar	33892256
Belnacasan,2TMS,isomer #3	CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(NC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1)C(C)(C)C	3748.5	Standard non polar	33892256
Belnacasan,2TMS,isomer #3	CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(NC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1)C(C)(C)C	5046.8	Standard polar	33892256
Belnacasan,2TMS,isomer #4	CCOC1OC(=O)CC1N(C(=O)C1CCCN1C(=O)C(N(C(=O)C1=CC=C(N)C(Cl)=C1)[Si](C)(C)C)C(C)(C)C)[Si](C)(C)C	3814.4	Semi standard non polar	33892256
Belnacasan,2TMS,isomer #4	CCOC1OC(=O)CC1N(C(=O)C1CCCN1C(=O)C(N(C(=O)C1=CC=C(N)C(Cl)=C1)[Si](C)(C)C)C(C)(C)C)[Si](C)(C)C	3582.6	Standard non polar	33892256
Belnacasan,2TMS,isomer #4	CCOC1OC(=O)CC1N(C(=O)C1CCCN1C(=O)C(N(C(=O)C1=CC=C(N)C(Cl)=C1)[Si](C)(C)C)C(C)(C)C)[Si](C)(C)C	5148.9	Standard polar	33892256
Belnacasan,3TMS,isomer #1	CCOC1OC(=O)CC1N(C(=O)C1CCCN1C(=O)C(N(C(=O)C1=CC=C(N[Si](C)(C)C)C(Cl)=C1)[Si](C)(C)C)C(C)(C)C)[Si](C)(C)C	3920.7	Semi standard non polar	33892256
Belnacasan,3TMS,isomer #1	CCOC1OC(=O)CC1N(C(=O)C1CCCN1C(=O)C(N(C(=O)C1=CC=C(N[Si](C)(C)C)C(Cl)=C1)[Si](C)(C)C)C(C)(C)C)[Si](C)(C)C	3690.7	Standard non polar	33892256
Belnacasan,3TMS,isomer #1	CCOC1OC(=O)CC1N(C(=O)C1CCCN1C(=O)C(N(C(=O)C1=CC=C(N[Si](C)(C)C)C(Cl)=C1)[Si](C)(C)C)C(C)(C)C)[Si](C)(C)C	4542.8	Standard polar	33892256
Belnacasan,3TMS,isomer #2	CCOC1OC(=O)CC1N(C(=O)C1CCCN1C(=O)C(NC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1)C(C)(C)C)[Si](C)(C)C	3957.5	Semi standard non polar	33892256
Belnacasan,3TMS,isomer #2	CCOC1OC(=O)CC1N(C(=O)C1CCCN1C(=O)C(NC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1)C(C)(C)C)[Si](C)(C)C	3757.5	Standard non polar	33892256
Belnacasan,3TMS,isomer #2	CCOC1OC(=O)CC1N(C(=O)C1CCCN1C(=O)C(NC(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1)C(C)(C)C)[Si](C)(C)C	4593.1	Standard polar	33892256
Belnacasan,3TMS,isomer #3	CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(N(C(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1)[Si](C)(C)C)C(C)(C)C	3886.5	Semi standard non polar	33892256
Belnacasan,3TMS,isomer #3	CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(N(C(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1)[Si](C)(C)C)C(C)(C)C	3733.6	Standard non polar	33892256
Belnacasan,3TMS,isomer #3	CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(N(C(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1)[Si](C)(C)C)C(C)(C)C	4660.5	Standard polar	33892256
Belnacasan,4TMS,isomer #1	CCOC1OC(=O)CC1N(C(=O)C1CCCN1C(=O)C(N(C(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1)[Si](C)(C)C)C(C)(C)C)[Si](C)(C)C	3861.1	Semi standard non polar	33892256
Belnacasan,4TMS,isomer #1	CCOC1OC(=O)CC1N(C(=O)C1CCCN1C(=O)C(N(C(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1)[Si](C)(C)C)C(C)(C)C)[Si](C)(C)C	3738.4	Standard non polar	33892256
Belnacasan,4TMS,isomer #1	CCOC1OC(=O)CC1N(C(=O)C1CCCN1C(=O)C(N(C(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1)[Si](C)(C)C)C(C)(C)C)[Si](C)(C)C	4234.4	Standard polar	33892256
Belnacasan,1TBDMS,isomer #1	CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(NC(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C(Cl)=C1)C(C)(C)C	4354.1	Semi standard non polar	33892256
Belnacasan,1TBDMS,isomer #1	CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(NC(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C(Cl)=C1)C(C)(C)C	3903.7	Standard non polar	33892256
Belnacasan,1TBDMS,isomer #1	CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(NC(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C(Cl)=C1)C(C)(C)C	5370.5	Standard polar	33892256
Belnacasan,1TBDMS,isomer #2	CCOC1OC(=O)CC1N(C(=O)C1CCCN1C(=O)C(NC(=O)C1=CC=C(N)C(Cl)=C1)C(C)(C)C)[Si](C)(C)C(C)(C)C	4176.4	Semi standard non polar	33892256
Belnacasan,1TBDMS,isomer #2	CCOC1OC(=O)CC1N(C(=O)C1CCCN1C(=O)C(NC(=O)C1=CC=C(N)C(Cl)=C1)C(C)(C)C)[Si](C)(C)C(C)(C)C	3819.0	Standard non polar	33892256
Belnacasan,1TBDMS,isomer #2	CCOC1OC(=O)CC1N(C(=O)C1CCCN1C(=O)C(NC(=O)C1=CC=C(N)C(Cl)=C1)C(C)(C)C)[Si](C)(C)C(C)(C)C	5416.2	Standard polar	33892256
Belnacasan,1TBDMS,isomer #3	CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(N(C(=O)C1=CC=C(N)C(Cl)=C1)[Si](C)(C)C(C)(C)C)C(C)(C)C	4141.5	Semi standard non polar	33892256
Belnacasan,1TBDMS,isomer #3	CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(N(C(=O)C1=CC=C(N)C(Cl)=C1)[Si](C)(C)C(C)(C)C)C(C)(C)C	3760.8	Standard non polar	33892256
Belnacasan,1TBDMS,isomer #3	CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(N(C(=O)C1=CC=C(N)C(Cl)=C1)[Si](C)(C)C(C)(C)C)C(C)(C)C	5530.3	Standard polar	33892256
Belnacasan,2TBDMS,isomer #1	CCOC1OC(=O)CC1N(C(=O)C1CCCN1C(=O)C(NC(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C(Cl)=C1)C(C)(C)C)[Si](C)(C)C(C)(C)C	4432.2	Semi standard non polar	33892256
Belnacasan,2TBDMS,isomer #1	CCOC1OC(=O)CC1N(C(=O)C1CCCN1C(=O)C(NC(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C(Cl)=C1)C(C)(C)C)[Si](C)(C)C(C)(C)C	4080.8	Standard non polar	33892256
Belnacasan,2TBDMS,isomer #1	CCOC1OC(=O)CC1N(C(=O)C1CCCN1C(=O)C(NC(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C(Cl)=C1)C(C)(C)C)[Si](C)(C)C(C)(C)C	4888.5	Standard polar	33892256
Belnacasan,2TBDMS,isomer #2	CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(N(C(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C(Cl)=C1)[Si](C)(C)C(C)(C)C)C(C)(C)C	4407.2	Semi standard non polar	33892256
Belnacasan,2TBDMS,isomer #2	CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(N(C(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C(Cl)=C1)[Si](C)(C)C(C)(C)C)C(C)(C)C	4041.6	Standard non polar	33892256
Belnacasan,2TBDMS,isomer #2	CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(N(C(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C(Cl)=C1)[Si](C)(C)C(C)(C)C)C(C)(C)C	4974.4	Standard polar	33892256
Belnacasan,2TBDMS,isomer #3	CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(NC(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C1)C(C)(C)C	4430.3	Semi standard non polar	33892256
Belnacasan,2TBDMS,isomer #3	CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(NC(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C1)C(C)(C)C	4105.8	Standard non polar	33892256
Belnacasan,2TBDMS,isomer #3	CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(NC(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C1)C(C)(C)C	4992.3	Standard polar	33892256
Belnacasan,2TBDMS,isomer #4	CCOC1OC(=O)CC1N(C(=O)C1CCCN1C(=O)C(N(C(=O)C1=CC=C(N)C(Cl)=C1)[Si](C)(C)C(C)(C)C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4277.2	Semi standard non polar	33892256
Belnacasan,2TBDMS,isomer #4	CCOC1OC(=O)CC1N(C(=O)C1CCCN1C(=O)C(N(C(=O)C1=CC=C(N)C(Cl)=C1)[Si](C)(C)C(C)(C)C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3940.8	Standard non polar	33892256
Belnacasan,2TBDMS,isomer #4	CCOC1OC(=O)CC1N(C(=O)C1CCCN1C(=O)C(N(C(=O)C1=CC=C(N)C(Cl)=C1)[Si](C)(C)C(C)(C)C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5091.6	Standard polar	33892256
Belnacasan,3TBDMS,isomer #1	CCOC1OC(=O)CC1N(C(=O)C1CCCN1C(=O)C(N(C(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C(Cl)=C1)[Si](C)(C)C(C)(C)C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4522.8	Semi standard non polar	33892256
Belnacasan,3TBDMS,isomer #1	CCOC1OC(=O)CC1N(C(=O)C1CCCN1C(=O)C(N(C(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C(Cl)=C1)[Si](C)(C)C(C)(C)C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4201.4	Standard non polar	33892256
Belnacasan,3TBDMS,isomer #1	CCOC1OC(=O)CC1N(C(=O)C1CCCN1C(=O)C(N(C(=O)C1=CC=C(N[Si](C)(C)C(C)(C)C)C(Cl)=C1)[Si](C)(C)C(C)(C)C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4629.4	Standard polar	33892256
Belnacasan,3TBDMS,isomer #2	CCOC1OC(=O)CC1N(C(=O)C1CCCN1C(=O)C(NC(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C1)C(C)(C)C)[Si](C)(C)C(C)(C)C	4552.3	Semi standard non polar	33892256
Belnacasan,3TBDMS,isomer #2	CCOC1OC(=O)CC1N(C(=O)C1CCCN1C(=O)C(NC(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C1)C(C)(C)C)[Si](C)(C)C(C)(C)C	4252.8	Standard non polar	33892256
Belnacasan,3TBDMS,isomer #2	CCOC1OC(=O)CC1N(C(=O)C1CCCN1C(=O)C(NC(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C1)C(C)(C)C)[Si](C)(C)C(C)(C)C	4647.6	Standard polar	33892256
Belnacasan,3TBDMS,isomer #3	CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(N(C(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C1)[Si](C)(C)C(C)(C)C)C(C)(C)C	4535.5	Semi standard non polar	33892256
Belnacasan,3TBDMS,isomer #3	CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(N(C(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C1)[Si](C)(C)C(C)(C)C)C(C)(C)C	4238.0	Standard non polar	33892256
Belnacasan,3TBDMS,isomer #3	CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(N(C(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C1)[Si](C)(C)C(C)(C)C)C(C)(C)C	4691.5	Standard 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

8068168

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9892498

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 Belnacasan (HMDB0259884)

MOL for HMDB0259884 (Belnacasan)

3D MOL for HMDB0259884 (Belnacasan)

3D SDF for HMDB0259884 (Belnacasan)

3D-SDF for HMDB0259884 (Belnacasan)

PDB for HMDB0259884 (Belnacasan)

3D PDB for HMDB0259884 (Belnacasan)

SMILES for HMDB0259884 (Belnacasan)

INCHI for HMDB0259884 (Belnacasan)

Structure for HMDB0259884 (Belnacasan)

3D Structure for HMDB0259884 (Belnacasan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized