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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:26:44 UTC

Update Date

2022-11-23 22:06:01 UTC

HMDB ID

HMDB0251819

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Enrasentan

Description

SCHEMBL1031130 belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Based on a literature review very few articles have been published on SCHEMBL1031130. This compound has been identified in human blood as reported by (PMID: 31557052 ). Enrasentan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Enrasentan 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


  Mrv1652309112111272D          

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M  END

HMDB0251819
     RDKit          3D
enrasentan
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M  END


  Mrv1652309112111272D          

 37 41  0  0  0  0            999 V2000
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 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 31 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251819

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCOC1=CC2=C(C=C1)C(C(C2C1=C(OCCO)C=C(OC)C=C1)C(O)=O)C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H30O8/c1-3-11-34-19-6-7-20-22(14-19)27(21-8-5-18(33-2)15-24(21)35-12-10-30)28(29(31)32)26(20)17-4-9-23-25(13-17)37-16-36-23/h4-9,13-15,26-28,30H,3,10-12,16H2,1-2H3,(H,31,32)

> <INCHI_KEY>
GLCKXJLCYIJMRB-UHFFFAOYSA-N

> <FORMULA>
C29H30O8

> <MOLECULAR_WEIGHT>
506.551

> <EXACT_MASS>
506.194067926

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
54.24343757525044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2H-1,3-benzodioxol-5-yl)-3-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
4.384770016666666

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.102150914149632

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7102816197382498

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7541191927010624

> <JCHEM_POLAR_SURFACE_AREA>
103.68000000000002

> <JCHEM_REFRACTIVITY>
135.1877

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2H-1,3-benzodioxol-5-yl)-3-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251819
     RDKit          3D
enrasentan
 67 71  0  0  0  0  0  0  0  0999 V2000
    4.7827   -3.4815    1.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890   -2.7541    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6288   -3.2517   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2836   -2.9734   -0.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978   -1.7428   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3500   -0.5350   -0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    0.6694   -0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003    0.6390   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6316   -0.5562   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011   -1.7517   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917   -0.2102   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -1.1800    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363   -1.8562    1.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422   -2.7861    1.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4992   -3.0413    1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4360   -3.9697    1.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1906   -4.6754    2.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7776   -2.3588   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759   -1.4267   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043   -0.7380   -1.7707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0817   -0.6958   -2.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4222   -0.2210   -2.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3472    1.0992   -1.7115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7024    1.0994    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427    1.8539    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811    2.1292    1.5033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5871    2.3020   -0.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106    1.7837   -0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770    3.0035   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8478    3.3146    1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    4.4942    1.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118    5.3848    0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425    5.0744   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824    3.8940   -0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6874    6.0972   -1.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7633    7.2262   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6501    6.6191    0.9906 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7659   -3.0832    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692   -3.1742    2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600   -4.5667    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4765   -3.0481    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3163   -1.6964    0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461   -4.3378   -0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1171   -2.7691   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181   -0.4907   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112    1.5750   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505   -2.6956   -0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976    0.0859   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192   -1.6808    1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1780   -3.3447    2.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0625   -5.2879    2.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3559   -5.3848    2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9071   -4.0273    3.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6930   -2.5993   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7732    0.0460   -3.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -1.6440   -3.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1337   -0.1082   -3.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9030   -0.8967   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9720    1.1120   -0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527    0.8794    1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393    1.9899   -1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483    1.8958   -1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950    2.6671    2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020    4.7705    2.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061    3.6495   -1.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7269    7.7518   -0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9599    7.9341   -0.5028 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 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  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 11 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 10  5  1  0
 19 12  1  0
 34 29  1  0
 28  8  1  0
 37 32  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  6 45  1  0
  7 46  1  0
 10 47  1  0
 11 48  1  0
 13 49  1  0
 14 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 27 61  1  0
 28 62  1  0
 30 63  1  0
 31 64  1  0
 34 65  1  0
 36 66  1  0
 36 67  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      13.582   6.139   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.106   4.675   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.600   4.354   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.124   2.890   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.617   2.570   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.141   1.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.635   0.785   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.605   1.929   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.081   3.394   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.587   3.714   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.359  -0.229   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.865  -0.549   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.491  -1.956   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.023  -2.117   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.649  -3.524   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.744  -4.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.213  -4.609   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.586  -3.202   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.371  -6.176   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.902  -6.337   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.928  -0.871   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.460  -1.032   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.365   0.214   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.897   0.053   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.214  -1.259   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.534  -2.766   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.750  -0.783   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12   29                                                  
CONECT   12   11   13   26                                                  
CONECT   13   12    7   14                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17   21                                                       
CONECT   21   20                                                            
CONECT   22   15   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   12   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   11   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   32   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   31                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0251819
HETATM    1  C1  UNL     1       4.783  -3.481   1.690  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.389  -2.754   0.474  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.629  -3.252  -0.719  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.284  -2.973  -0.643  1.00  0.00           O  
HETATM    5  C4  UNL     1       2.698  -1.743  -0.656  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.350  -0.535  -0.790  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.669   0.669  -0.786  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.300   0.639  -0.644  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.632  -0.556  -0.512  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.301  -1.752  -0.514  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.792  -0.210  -0.401  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.693  -1.180   0.121  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.436  -1.856   1.283  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.342  -2.786   1.739  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.499  -3.041   1.039  1.00  0.00           C  
HETATM   16  O2  UNL     1      -4.436  -3.970   1.465  1.00  0.00           O  
HETATM   17  C15 UNL     1      -4.191  -4.675   2.658  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.778  -2.359  -0.152  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.876  -1.427  -0.613  1.00  0.00           C  
HETATM   20  O3  UNL     1      -3.104  -0.738  -1.771  1.00  0.00           O  
HETATM   21  C18 UNL     1      -4.082  -0.696  -2.682  1.00  0.00           C  
HETATM   22  C19 UNL     1      -5.422  -0.221  -2.220  1.00  0.00           C  
HETATM   23  O4  UNL     1      -5.347   1.099  -1.711  1.00  0.00           O  
HETATM   24  C20 UNL     1      -0.702   1.099   0.359  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.943   1.854   0.401  1.00  0.00           C  
HETATM   26  O5  UNL     1      -2.481   2.129   1.503  1.00  0.00           O  
HETATM   27  O6  UNL     1      -2.587   2.302  -0.742  1.00  0.00           O  
HETATM   28  C22 UNL     1       0.311   1.784  -0.586  1.00  0.00           C  
HETATM   29  C23 UNL     1       0.877   3.003  -0.027  1.00  0.00           C  
HETATM   30  C24 UNL     1       0.848   3.315   1.294  1.00  0.00           C  
HETATM   31  C25 UNL     1       1.410   4.494   1.735  1.00  0.00           C  
HETATM   32  C26 UNL     1       2.012   5.385   0.868  1.00  0.00           C  
HETATM   33  C27 UNL     1       2.042   5.074  -0.461  1.00  0.00           C  
HETATM   34  C28 UNL     1       1.482   3.894  -0.921  1.00  0.00           C  
HETATM   35  O7  UNL     1       2.687   6.097  -1.146  1.00  0.00           O  
HETATM   36  C29 UNL     1       2.763   7.226  -0.283  1.00  0.00           C  
HETATM   37  O8  UNL     1       2.650   6.619   0.991  1.00  0.00           O  
HETATM   38  H1  UNL     1       3.766  -3.083   1.799  1.00  0.00           H  
HETATM   39  H2  UNL     1       5.369  -3.174   2.568  1.00  0.00           H  
HETATM   40  H3  UNL     1       4.760  -4.567   1.523  1.00  0.00           H  
HETATM   41  H4  UNL     1       6.476  -3.048   0.400  1.00  0.00           H  
HETATM   42  H5  UNL     1       5.316  -1.696   0.705  1.00  0.00           H  
HETATM   43  H6  UNL     1       4.846  -4.338  -0.888  1.00  0.00           H  
HETATM   44  H7  UNL     1       5.117  -2.769  -1.629  1.00  0.00           H  
HETATM   45  H8  UNL     1       4.418  -0.491  -0.929  1.00  0.00           H  
HETATM   46  H9  UNL     1       3.211   1.575  -0.890  1.00  0.00           H  
HETATM   47  H10 UNL     1       0.750  -2.696  -0.407  1.00  0.00           H  
HETATM   48  H11 UNL     1      -1.098   0.086  -1.437  1.00  0.00           H  
HETATM   49  H12 UNL     1      -0.519  -1.681   1.874  1.00  0.00           H  
HETATM   50  H13 UNL     1      -2.178  -3.345   2.656  1.00  0.00           H  
HETATM   51  H14 UNL     1      -5.062  -5.288   2.966  1.00  0.00           H  
HETATM   52  H15 UNL     1      -3.356  -5.385   2.481  1.00  0.00           H  
HETATM   53  H16 UNL     1      -3.907  -4.027   3.503  1.00  0.00           H  
HETATM   54  H17 UNL     1      -4.693  -2.599  -0.686  1.00  0.00           H  
HETATM   55  H18 UNL     1      -3.773   0.046  -3.496  1.00  0.00           H  
HETATM   56  H19 UNL     1      -4.191  -1.644  -3.296  1.00  0.00           H  
HETATM   57  H20 UNL     1      -6.134  -0.108  -3.099  1.00  0.00           H  
HETATM   58  H21 UNL     1      -5.903  -0.897  -1.536  1.00  0.00           H  
HETATM   59  H22 UNL     1      -5.972   1.112  -0.942  1.00  0.00           H  
HETATM   60  H23 UNL     1      -0.253   0.879   1.325  1.00  0.00           H  
HETATM   61  H24 UNL     1      -2.239   1.990  -1.639  1.00  0.00           H  
HETATM   62  H25 UNL     1      -0.148   1.896  -1.565  1.00  0.00           H  
HETATM   63  H26 UNL     1       0.395   2.667   2.027  1.00  0.00           H  
HETATM   64  H27 UNL     1       1.402   4.770   2.788  1.00  0.00           H  
HETATM   65  H28 UNL     1       1.506   3.650  -1.964  1.00  0.00           H  
HETATM   66  H29 UNL     1       3.727   7.752  -0.346  1.00  0.00           H  
HETATM   67  H30 UNL     1       1.960   7.934  -0.503  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   41   42
CONECT    3    4   43   44
CONECT    4    5
CONECT    5    6    6   10
CONECT    6    7   45
CONECT    7    8    8   46
CONECT    8    9   28
CONECT    9   10   10   11
CONECT   10   47
CONECT   11   12   24   48
CONECT   12   13   13   19
CONECT   13   14   49
CONECT   14   15   15   50
CONECT   15   16   18
CONECT   16   17
CONECT   17   51   52   53
CONECT   18   19   19   54
CONECT   19   20
CONECT   20   21
CONECT   21   22   55   56
CONECT   22   23   57   58
CONECT   23   59
CONECT   24   25   28   60
CONECT   25   26   26   27
CONECT   27   61
CONECT   28   29   62
CONECT   29   30   30   34
CONECT   30   31   63
CONECT   31   32   32   64
CONECT   32   33   37
CONECT   33   34   34   35
CONECT   34   65
CONECT   35   36
CONECT   36   37   66   67
END

HMDB0251819
     RDKit          3D
enrasentan
 67 71  0  0  0  0  0  0  0  0999 V2000
    4.7827   -3.4815    1.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890   -2.7541    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6288   -3.2517   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2836   -2.9734   -0.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978   -1.7428   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3500   -0.5350   -0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    0.6694   -0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003    0.6390   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6316   -0.5562   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011   -1.7517   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917   -0.2102   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -1.1800    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363   -1.8562    1.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422   -2.7861    1.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4992   -3.0413    1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4360   -3.9697    1.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1906   -4.6754    2.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7776   -2.3588   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759   -1.4267   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043   -0.7380   -1.7707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0817   -0.6958   -2.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4222   -0.2210   -2.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3472    1.0992   -1.7115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7024    1.0994    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427    1.8539    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811    2.1292    1.5033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5871    2.3020   -0.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106    1.7837   -0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770    3.0035   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8478    3.3146    1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    4.4942    1.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118    5.3848    0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425    5.0744   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824    3.8940   -0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6874    6.0972   -1.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7633    7.2262   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6501    6.6191    0.9906 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7659   -3.0832    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692   -3.1742    2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600   -4.5667    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4765   -3.0481    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3163   -1.6964    0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461   -4.3378   -0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1171   -2.7691   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181   -0.4907   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112    1.5750   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505   -2.6956   -0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976    0.0859   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192   -1.6808    1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1780   -3.3447    2.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0625   -5.2879    2.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3559   -5.3848    2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9071   -4.0273    3.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6930   -2.5993   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7732    0.0460   -3.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -1.6440   -3.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1337   -0.1082   -3.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9030   -0.8967   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9720    1.1120   -0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527    0.8794    1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393    1.9899   -1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483    1.8958   -1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950    2.6671    2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020    4.7705    2.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061    3.6495   -1.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7269    7.7518   -0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9599    7.9341   -0.5028 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 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  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 11 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 10  5  1  0
 19 12  1  0
 34 29  1  0
 28  8  1  0
 37 32  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  6 45  1  0
  7 46  1  0
 10 47  1  0
 11 48  1  0
 13 49  1  0
 14 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 27 61  1  0
 28 62  1  0
 30 63  1  0
 31 64  1  0
 34 65  1  0
 36 66  1  0
 36 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₃₀O₈

Average Molecular Weight

506.551

Monoisotopic Molecular Weight

506.194067926

IUPAC Name

1-(2H-1,3-benzodioxol-5-yl)-3-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid

Traditional Name

1-(2H-1,3-benzodioxol-5-yl)-3-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCOC1=CC2=C(C=C1)C(C(C2C1=C(OCCO)C=C(OC)C=C1)C(O)=O)C1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C29H30O8/c1-3-11-34-19-6-7-20-22(14-19)27(21-8-5-18(33-2)15-24(21)35-12-10-30)28(29(31)32)26(20)17-4-9-23-25(13-17)37-16-36-23/h4-9,13-15,26-28,30H,3,10-12,16H2,1-2H3,(H,31,32)

InChI Key

GLCKXJLCYIJMRB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Indane
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Monocarboxylic acid or derivatives
Oxacycle
Ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
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)

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	4.81	ALOGPS
logP	4.38	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.71	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.68 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	135.19 m³·mol⁻¹	ChemAxon
Polarizability	54.24 Å³	ChemAxon
Number of Rings	5	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
DeepCCS	[M+H]+	211.467	30932474
DeepCCS	[M-H]-	209.072	30932474
DeepCCS	[M-2H]-	241.955	30932474
DeepCCS	[M+Na]+	217.38	30932474
AllCCS	[M+H]+	220.3	32859911
AllCCS	[M+H-H2O]+	218.3	32859911
AllCCS	[M+NH4]+	222.1	32859911
AllCCS	[M+Na]+	222.6	32859911
AllCCS	[M-H]-	219.5	32859911
AllCCS	[M+Na-2H]-	220.3	32859911
AllCCS	[M+HCOO]-	221.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
enrasentan	CCCOC1=CC2=C(C=C1)C(C(C2C1=C(OCCO)C=C(OC)C=C1)C(O)=O)C1=CC2=C(OCO2)C=C1	5240.1	Standard polar	33892256
enrasentan	CCCOC1=CC2=C(C=C1)C(C(C2C1=C(OCCO)C=C(OC)C=C1)C(O)=O)C1=CC2=C(OCO2)C=C1	4095.6	Standard non polar	33892256
enrasentan	CCCOC1=CC2=C(C=C1)C(C(C2C1=C(OCCO)C=C(OC)C=C1)C(O)=O)C1=CC2=C(OCO2)C=C1	4079.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Enrasentan GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enrasentan GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enrasentan GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enrasentan GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enrasentan GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Enrasentan GC-MS (TBDMS_2_1) - 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 - Enrasentan 10V, Positive-QTOF	splash10-01ot-0000910000-cef4bd527002e7564747	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enrasentan 20V, Positive-QTOF	splash10-0002-0200910000-490545b4cdbfe1aaa83e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enrasentan 40V, Positive-QTOF	splash10-014i-0010900000-259615d3a6677ac571c2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enrasentan 10V, Negative-QTOF	splash10-02t9-0000910000-3e0fe29bae8f9cac5e07	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enrasentan 20V, Negative-QTOF	splash10-014i-0000910000-cf6d547b29ff08ff871b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Enrasentan 40V, Negative-QTOF	splash10-014j-0000900000-528590dc8f1b672939aa	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

13422857

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18427691

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 Enrasentan (HMDB0251819)

MOL for HMDB0251819 (Enrasentan)

3D MOL for HMDB0251819 (Enrasentan)

3D SDF for HMDB0251819 (Enrasentan)

3D-SDF for HMDB0251819 (Enrasentan)

PDB for HMDB0251819 (Enrasentan)

3D PDB for HMDB0251819 (Enrasentan)

SMILES for HMDB0251819 (Enrasentan)

INCHI for HMDB0251819 (Enrasentan)

Structure for HMDB0251819 (Enrasentan)

3D Structure for HMDB0251819 (Enrasentan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra