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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:38:47 UTC

Update Date

2021-09-26 23:18:04 UTC

HMDB ID

HMDB0260119

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2E)-2-(2-Thioxo-4-oxo-3-ethylthiazolidine-5-ylidene)-4-oxo-5-[1-[4-(2,2-diphenylvinyl)phenyl]-2,3-propanoindoline-5-ylmethylene]thiazolidine-3-acetic acid

Description

(2E)-2-(2-Thioxo-4-oxo-3-ethylthiazolidine-5-ylidene)-4-oxo-5-[1-[4-(2,2-diphenylvinyl)phenyl]-2,3-propanoindoline-5-ylmethylene]thiazolidine-3-acetic acid belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review very few articles have been published on (2E)-2-(2-Thioxo-4-oxo-3-ethylthiazolidine-5-ylidene)-4-oxo-5-[1-[4-(2,2-diphenylvinyl)phenyl]-2,3-propanoindoline-5-ylmethylene]thiazolidine-3-acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2e)-2-(2-thioxo-4-oxo-3-ethylthiazolidine-5-ylidene)-4-oxo-5-[1-[4-(2,2-diphenylvinyl)phenyl]-2,3-propanoindoline-5-ylmethylene]thiazolidine-3-acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2E)-2-(2-Thioxo-4-oxo-3-ethylthiazolidine-5-ylidene)-4-oxo-5-[1-[4-(2,2-diphenylvinyl)phenyl]-2,3-propanoindoline-5-ylmethylene]thiazolidine-3-acetic acid 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

  Mrv1652309122101392D          

 52 59  0  0  0  0            999 V2000
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    4.4100    1.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  4  0  0  0
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  3 51  1  0  0  0  0
 51 52  2  0  0  0  0
M  END

HMDB0260119
     RDKit          3D
(2E)-2-(2-Thioxo-4-oxo-3-ethylthiazolidine-5-ylidene)-4-oxo-5-[1-[4-(2,2-diph...
 87 94  0  0  0  0  0  0  0  0999 V2000
   12.0670    1.3121   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5847    2.1314   -1.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3400    1.5407   -1.8758 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0486    1.9065   -1.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
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 49 87  1  0
M  END

  Mrv1652309122101392D          

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M  END
> <DATABASE_ID>
HMDB0260119

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN1C(=S)SC(C1=O)=C1SC(=CC2=CC3=C(C=C2)N(C2CCCC32)C2=CC=C(C=C(C3=CC=CC=C3)C3=CC=CC=C3)C=C2)C(=O)N1CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H35N3O4S3/c1-2-43-40(49)38(52-42(43)50)41-44(25-37(46)47)39(48)36(51-41)24-27-18-21-35-33(23-27)31-14-9-15-34(31)45(35)30-19-16-26(17-20-30)22-32(28-10-5-3-6-11-28)29-12-7-4-8-13-29/h3-8,10-13,16-24,31,34H,2,9,14-15,25H2,1H3,(H,46,47)

> <INCHI_KEY>
OZFUEQNYOBIXTB-UHFFFAOYSA-N

> <FORMULA>
C42H35N3O4S3

> <MOLECULAR_WEIGHT>
741.94

> <EXACT_MASS>
741.178970141

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
81.14063520232732

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[5-({4-[4-(2,2-diphenylethenyl)phenyl]-1H,2H,3H,3aH,4H,8bH-cyclopenta[b]indol-7-yl}methylidene)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid

> <ALOGPS_LOGP>
7.44

> <JCHEM_LOGP>
9.295117329

> <ALOGPS_LOGS>
-6.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.565534861490303

> <JCHEM_PKA_STRONGEST_BASIC>
1.0027214265842654

> <JCHEM_POLAR_SURFACE_AREA>
81.16000000000001

> <JCHEM_REFRACTIVITY>
235.7875999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-({4-[4-(2,2-diphenylethenyl)phenyl]-1H,2H,3H,3aH,8bH-cyclopenta[b]indol-7-yl}methylidene)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260119
     RDKit          3D
(2E)-2-(2-Thioxo-4-oxo-3-ethylthiazolidine-5-ylidene)-4-oxo-5-[1-[4-(2,2-diph...
 87 94  0  0  0  0  0  0  0  0999 V2000
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    7.4879    1.2445    0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9227    0.9349    1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0953    3.2697    2.5745 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  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 28 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 26 41  1  0
 41 42  2  0
  9 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
  6 50  1  0
 50 51  1  0
 51 52  2  0
 51  3  1  0
 45  7  1  0
 16 11  1  0
 21 17  1  0
 42 23  1  0
 22 14  1  0
 34 29  1  0
 40 35  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
 10 58  1  0
 12 59  1  0
 13 60  1  0
 16 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 24 70  1  0
 25 71  1  0
 27 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 33 76  1  0
 34 77  1  0
 36 78  1  0
 37 79  1  0
 38 80  1  0
 39 81  1  0
 40 82  1  0
 41 83  1  0
 42 84  1  0
 46 85  1  0
 46 86  1  0
 49 87  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      11.733   8.744   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.339   8.090   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      10.208   6.556   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       8.890   5.759   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.471   6.358   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.240   4.260   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.232   3.095   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       8.582   1.595   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       7.264   0.799   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.133  -0.735   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.099   1.807   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.599   1.457   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.546   2.581   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.047   2.231   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.994   3.355   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.441   4.829   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.941   5.179   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.993   4.055   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       0.177   5.709   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -1.050   4.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.546   3.325   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.774   2.395   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.037   3.276   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.590   4.749   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.147   7.249   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.202   7.993   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.232   9.532   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.086  10.328   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.435   9.585   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.465   8.045   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.056  11.868   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.293  12.612   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.323  14.151   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.672  14.895   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.702  16.435   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.384  17.231   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.035  16.487   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.005  14.948   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.611  11.816   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.581  10.276   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.899   9.480   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.247  10.223   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.278  11.763   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.960  12.559   0.000  0.00  0.00           C+0
HETATM   45  S   UNK     0       6.698   3.226   0.000  0.00  0.00           S+0
HETATM   46  C   UNK     0      10.001   0.997   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.192  -0.531   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      11.611  -1.130   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       8.964  -1.461   0.000  0.00  0.00           O+0
HETATM   50  S   UNK     0      10.774   4.129   0.000  0.00  0.00           S+0
HETATM   51  C   UNK     0      11.373   5.548   0.000  0.00  0.00           C+0
HETATM   52  S   UNK     0      12.872   5.898   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   51                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   50                                                  
CONECT    7    6    8   45                                                  
CONECT    8    7    9   46                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   45                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16   20   25                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   15   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   20                                                       
CONECT   25   19   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   28   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   32   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
CONECT   45   11    7                                                       
CONECT   46    8   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50    6   51                                                       
CONECT   51   50    3   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  118    0
END

COMPND    HMDB0260119
HETATM    1  C1  UNL     1      12.067   1.312  -0.196  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.585   2.131  -1.352  1.00  0.00           C  
HETATM    3  N1  UNL     1      10.340   1.541  -1.876  1.00  0.00           N  
HETATM    4  C3  UNL     1       9.049   1.906  -1.410  1.00  0.00           C  
HETATM    5  O1  UNL     1       8.909   2.805  -0.506  1.00  0.00           O  
HETATM    6  C4  UNL     1       7.956   1.231  -2.004  1.00  0.00           C  
HETATM    7  C5  UNL     1       6.735   0.842  -1.698  1.00  0.00           C  
HETATM    8  S1  UNL     1       5.690  -0.006  -2.834  1.00  0.00           S  
HETATM    9  C6  UNL     1       4.345  -0.230  -1.832  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.172  -0.831  -2.108  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.097  -0.963  -1.172  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.920  -0.278  -1.490  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.151  -0.364  -0.662  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.092  -1.125   0.499  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.057  -1.807   0.835  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.146  -1.710  -0.022  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.814  -2.490   2.117  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.499  -3.957   1.987  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.515  -4.228   3.089  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.266  -2.951   3.219  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.432  -1.866   2.644  1.00  0.00           C  
HETATM   22  N2  UNL     1      -1.120  -1.339   1.455  1.00  0.00           N  
HETATM   23  C19 UNL     1      -2.517  -1.125   1.413  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.237  -0.855   2.566  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.602  -0.659   2.553  1.00  0.00           C  
HETATM   26  C22 UNL     1      -5.285  -0.733   1.354  1.00  0.00           C  
HETATM   27  C23 UNL     1      -6.729  -0.600   1.250  1.00  0.00           C  
HETATM   28  C24 UNL     1      -7.324   0.179   0.391  1.00  0.00           C  
HETATM   29  C25 UNL     1      -8.804   0.202   0.386  1.00  0.00           C  
HETATM   30  C26 UNL     1      -9.549  -0.773   0.988  1.00  0.00           C  
HETATM   31  C27 UNL     1     -10.933  -0.705   1.053  1.00  0.00           C  
HETATM   32  C28 UNL     1     -11.562   0.381   0.490  1.00  0.00           C  
HETATM   33  C29 UNL     1     -10.842   1.375  -0.121  1.00  0.00           C  
HETATM   34  C30 UNL     1      -9.445   1.297  -0.179  1.00  0.00           C  
HETATM   35  C31 UNL     1      -6.583   1.107  -0.474  1.00  0.00           C  
HETATM   36  C32 UNL     1      -5.405   1.715  -0.119  1.00  0.00           C  
HETATM   37  C33 UNL     1      -4.685   2.490  -1.031  1.00  0.00           C  
HETATM   38  C34 UNL     1      -5.127   2.674  -2.316  1.00  0.00           C  
HETATM   39  C35 UNL     1      -6.313   2.068  -2.691  1.00  0.00           C  
HETATM   40  C36 UNL     1      -7.001   1.315  -1.787  1.00  0.00           C  
HETATM   41  C37 UNL     1      -4.610  -1.004   0.156  1.00  0.00           C  
HETATM   42  C38 UNL     1      -3.251  -1.189   0.240  1.00  0.00           C  
HETATM   43  C39 UNL     1       4.757   0.351  -0.679  1.00  0.00           C  
HETATM   44  O2  UNL     1       3.932   0.354   0.328  1.00  0.00           O  
HETATM   45  N3  UNL     1       5.958   0.883  -0.627  1.00  0.00           N  
HETATM   46  C40 UNL     1       6.437   1.483   0.653  1.00  0.00           C  
HETATM   47  C41 UNL     1       6.083   2.895   0.763  1.00  0.00           C  
HETATM   48  O3  UNL     1       5.435   3.499  -0.131  1.00  0.00           O  
HETATM   49  O4  UNL     1       6.462   3.617   1.880  1.00  0.00           O  
HETATM   50  S2  UNL     1       8.703   0.792  -3.647  1.00  0.00           S  
HETATM   51  C42 UNL     1      10.348   0.549  -2.881  1.00  0.00           C  
HETATM   52  S3  UNL     1      11.461  -0.534  -3.300  1.00  0.00           S  
HETATM   53  H1  UNL     1      12.153   0.237  -0.523  1.00  0.00           H  
HETATM   54  H2  UNL     1      11.454   1.395   0.703  1.00  0.00           H  
HETATM   55  H3  UNL     1      13.113   1.626   0.020  1.00  0.00           H  
HETATM   56  H4  UNL     1      12.371   2.216  -2.095  1.00  0.00           H  
HETATM   57  H5  UNL     1      11.380   3.165  -0.955  1.00  0.00           H  
HETATM   58  H6  UNL     1       3.070  -1.227  -3.105  1.00  0.00           H  
HETATM   59  H7  UNL     1       0.851   0.327  -2.399  1.00  0.00           H  
HETATM   60  H8  UNL     1      -1.050   0.196  -0.942  1.00  0.00           H  
HETATM   61  H9  UNL     1       3.053  -2.244   0.233  1.00  0.00           H  
HETATM   62  H10 UNL     1       1.654  -2.327   2.823  1.00  0.00           H  
HETATM   63  H11 UNL     1       0.097  -4.175   0.989  1.00  0.00           H  
HETATM   64  H12 UNL     1       1.419  -4.548   2.177  1.00  0.00           H  
HETATM   65  H13 UNL     1      -1.186  -5.046   2.786  1.00  0.00           H  
HETATM   66  H14 UNL     1      -0.006  -4.472   4.050  1.00  0.00           H  
HETATM   67  H15 UNL     1      -2.198  -3.065   2.599  1.00  0.00           H  
HETATM   68  H16 UNL     1      -1.545  -2.721   4.276  1.00  0.00           H  
HETATM   69  H17 UNL     1      -0.235  -1.038   3.365  1.00  0.00           H  
HETATM   70  H18 UNL     1      -2.733  -0.788   3.523  1.00  0.00           H  
HETATM   71  H19 UNL     1      -5.162  -0.445   3.474  1.00  0.00           H  
HETATM   72  H20 UNL     1      -7.314  -1.203   1.969  1.00  0.00           H  
HETATM   73  H21 UNL     1      -9.059  -1.630   1.416  1.00  0.00           H  
HETATM   74  H22 UNL     1     -11.455  -1.521   1.549  1.00  0.00           H  
HETATM   75  H23 UNL     1     -12.659   0.415   0.552  1.00  0.00           H  
HETATM   76  H24 UNL     1     -11.381   2.204  -0.546  1.00  0.00           H  
HETATM   77  H25 UNL     1      -8.947   2.131  -0.643  1.00  0.00           H  
HETATM   78  H26 UNL     1      -5.048   1.622   0.905  1.00  0.00           H  
HETATM   79  H27 UNL     1      -3.762   2.948  -0.701  1.00  0.00           H  
HETATM   80  H28 UNL     1      -4.563   3.274  -3.012  1.00  0.00           H  
HETATM   81  H29 UNL     1      -6.641   2.231  -3.716  1.00  0.00           H  
HETATM   82  H30 UNL     1      -7.900   0.824  -2.105  1.00  0.00           H  
HETATM   83  H31 UNL     1      -5.146  -1.068  -0.800  1.00  0.00           H  
HETATM   84  H32 UNL     1      -2.709  -1.413  -0.673  1.00  0.00           H  
HETATM   85  H33 UNL     1       7.488   1.245   0.820  1.00  0.00           H  
HETATM   86  H34 UNL     1       5.923   0.935   1.522  1.00  0.00           H  
HETATM   87  H35 UNL     1       7.095   3.270   2.575  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   56   57
CONECT    3    4   51
CONECT    4    5    5    6
CONECT    6    7    7   50
CONECT    7    8   45
CONECT    8    9
CONECT    9   10   10   43
CONECT   10   11   58
CONECT   11   12   12   16
CONECT   12   13   59
CONECT   13   14   14   60
CONECT   14   15   22
CONECT   15   16   16   17
CONECT   16   61
CONECT   17   18   21   62
CONECT   18   19   63   64
CONECT   19   20   65   66
CONECT   20   21   67   68
CONECT   21   22   69
CONECT   22   23
CONECT   23   24   24   42
CONECT   24   25   70
CONECT   25   26   26   71
CONECT   26   27   41
CONECT   27   28   28   72
CONECT   28   29   35
CONECT   29   30   30   34
CONECT   30   31   73
CONECT   31   32   32   74
CONECT   32   33   75
CONECT   33   34   34   76
CONECT   34   77
CONECT   35   36   36   40
CONECT   36   37   78
CONECT   37   38   38   79
CONECT   38   39   80
CONECT   39   40   40   81
CONECT   40   82
CONECT   41   42   42   83
CONECT   42   84
CONECT   43   44   44   45
CONECT   45   46
CONECT   46   47   85   86
CONECT   47   48   48   49
CONECT   49   87
CONECT   50   51
CONECT   51   52   52
END

HMDB0260119
     RDKit          3D
(2E)-2-(2-Thioxo-4-oxo-3-ethylthiazolidine-5-ylidene)-4-oxo-5-[1-[4-(2,2-diph...
 87 94  0  0  0  0  0  0  0  0999 V2000
   12.0670    1.3121   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5847    2.1314   -1.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3400    1.5407   -1.8758 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0486    1.9065   -1.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9092    2.8048   -0.5058 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9562    1.2312   -2.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7350    0.8416   -1.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6899   -0.0060   -2.8344 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3445   -0.2303   -1.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724   -0.8313   -2.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973   -0.9627   -1.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203   -0.2783   -1.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1513   -0.3644   -0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920   -1.1254    0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575   -1.8071    0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464   -1.7100   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8141   -2.4898    2.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -3.9573    1.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2660   -2.9507    3.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1202   -1.3385    1.4550 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3132    2.0684   -2.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0014    1.3147   -1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6099   -1.0041    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506   -1.1890    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573    0.3513   -0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322    0.3536    0.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9580    0.8831   -0.6274 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4374    1.4834    0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0830    2.8954    0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345    3.4994   -0.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4623    3.6165    1.8800 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7029    0.7921   -3.6470 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3478    0.5491   -2.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4611   -0.5343   -3.3003 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1528    0.2369   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4536    1.3947    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1134    1.6265    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3710    2.2159   -2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3799    3.1652   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0702   -1.2268   -3.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8507    0.3266   -2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503    0.1959   -0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0528   -2.2442    0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542   -2.3271    2.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969   -4.1752    0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190   -4.5481    2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861   -5.0464    2.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061   -4.4723    4.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1978   -3.0649    2.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5445   -2.7210    4.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2349   -1.0376    3.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328   -0.7878    3.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1620   -0.4449    3.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3137   -1.2031    1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0594   -1.6303    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.3811    2.2040   -0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9466    2.1306   -0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0480    1.6222    0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9227    0.9349    1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0953    3.2697    2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2E)-2-(2-Thioxo-4-oxo-3-ethylthiazolidine-5-ylidene)-4-oxo-5-[1-[4-(2,2-diphenylvinyl)phenyl]-2,3-propanoindoline-5-ylmethylene]thiazolidine-3-acetate	Generator
2-[5-({4-[4-(2,2-diphenylethenyl)phenyl]-1H,2H,3H,3ah,4H,8BH-cyclopenta[b]indol-7-yl}methylidene)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate	HMDB
2-[5-({4-[4-(2,2-diphenylethenyl)phenyl]-1H,2H,3H,3ah,4H,8BH-cyclopenta[b]indol-7-yl}methylidene)-2-(3-ethyl-4-oxo-2-sulphanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate	HMDB
2-[5-({4-[4-(2,2-diphenylethenyl)phenyl]-1H,2H,3H,3ah,4H,8BH-cyclopenta[b]indol-7-yl}methylidene)-2-(3-ethyl-4-oxo-2-sulphanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid	HMDB

Chemical Formula

C₄₂H₃₅N₃O₄S₃

Average Molecular Weight

741.94

Monoisotopic Molecular Weight

741.178970141

IUPAC Name

2-[5-({4-[4-(2,2-diphenylethenyl)phenyl]-1H,2H,3H,3aH,4H,8bH-cyclopenta[b]indol-7-yl}methylidene)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid

Traditional Name

[5-({4-[4-(2,2-diphenylethenyl)phenyl]-1H,2H,3H,3aH,8bH-cyclopenta[b]indol-7-yl}methylidene)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CCN1C(=S)SC(C1=O)=C1SC(=CC2=CC3=C(C=C2)N(C2CCCC32)C2=CC=C(C=C(C3=CC=CC=C3)C3=CC=CC=C3)C=C2)C(=O)N1CC(O)=O

InChI Identifier

InChI=1S/C42H35N3O4S3/c1-2-43-40(49)38(52-42(43)50)41-44(25-37(46)47)39(48)36(51-41)24-27-18-21-35-33(23-27)31-14-9-15-34(31)45(35)30-19-16-26(17-20-30)22-32(28-10-5-3-6-11-28)29-12-7-4-8-13-29/h3-8,10-13,16-24,31,34H,2,9,14-15,25H2,1H3,(H,46,47)

InChI Key

OZFUEQNYOBIXTB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Diphenylmethane
Alkyldiarylamine
2,3-cyclopentanoindoline
Alpha-amino acid or derivatives
Indole or derivatives
Aniline or substituted anilines
Tertiary aliphatic/aromatic amine
Styrene
Aralkylamine
Benzenoid
Thiazolidinethione
Monocyclic benzene moiety
Cyclic dithiocarbamic acid ester
Heteroaromatic compound
Dithiocarbamic acid ester
Vinylogous amide
Thiazolidine
Thiazole
Azole
Amino acid
Tertiary amine
Lactam
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.44	ALOGPS
logP	9.3	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	3.57	ChemAxon
pKa (Strongest Basic)	1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	81.16 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	235.79 m³·mol⁻¹	ChemAxon
Polarizability	81.14 Å³	ChemAxon
Number of Rings	8	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
AllCCS	[M+H]+	263.8	32859911
AllCCS	[M+H-H2O]+	263.593	32859911
AllCCS	[M+Na]+	263.983	32859911
AllCCS	[M+NH4]+	263.948	32859911
AllCCS	[M-H]-	200.201	32859911
AllCCS	[M+Na-2H]-	202.335	32859911
AllCCS	[M+HCOO]-	204.82	32859911
DeepCCS	[M-2H]-	292.865	30932474
DeepCCS	[M+Na]+	266.869	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2E)-2-(2-Thioxo-4-oxo-3-ethylthiazolidine-5-ylidene)-4-oxo-5-[1-[4-(2,2-diphenylvinyl)phenyl]-2,3-propanoindoline-5-ylmethylene]thiazolidine-3-acetic acid	CCN1C(=S)SC(C1=O)=C1SC(=CC2=CC3=C(C=C2)N(C2CCCC32)C2=CC=C(C=C(C3=CC=CC=C3)C3=CC=CC=C3)C=C2)C(=O)N1CC(O)=O	8961.1	Standard polar	33892256
(2E)-2-(2-Thioxo-4-oxo-3-ethylthiazolidine-5-ylidene)-4-oxo-5-[1-[4-(2,2-diphenylvinyl)phenyl]-2,3-propanoindoline-5-ylmethylene]thiazolidine-3-acetic acid	CCN1C(=S)SC(C1=O)=C1SC(=CC2=CC3=C(C=C2)N(C2CCCC32)C2=CC=C(C=C(C3=CC=CC=C3)C3=CC=CC=C3)C=C2)C(=O)N1CC(O)=O	5620.0	Standard non polar	33892256
(2E)-2-(2-Thioxo-4-oxo-3-ethylthiazolidine-5-ylidene)-4-oxo-5-[1-[4-(2,2-diphenylvinyl)phenyl]-2,3-propanoindoline-5-ylmethylene]thiazolidine-3-acetic acid	CCN1C(=S)SC(C1=O)=C1SC(=CC2=CC3=C(C=C2)N(C2CCCC32)C2=CC=C(C=C(C3=CC=CC=C3)C3=CC=CC=C3)C=C2)C(=O)N1CC(O)=O	7301.0	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 - (2E)-2-(2-Thioxo-4-oxo-3-ethylthiazolidine-5-ylidene)-4-oxo-5-[1-[4-(2,2-diphenylvinyl)phenyl]-2,3-propanoindoline-5-ylmethylene]thiazolidine-3-acetic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2E)-2-(2-Thioxo-4-oxo-3-ethylthiazolidine-5-ylidene)-4-oxo-5-[1-[4-(2,2-diphenylvinyl)phenyl]-2,3-propanoindoline-5-ylmethylene]thiazolidine-3-acetic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	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

52563901

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71433733

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 (2E)-2-(2-Thioxo-4-oxo-3-ethylthiazolidine-5-ylidene)-4-oxo-5-[1-[4-(2,2-diphenylvinyl)phenyl]-2,3-propanoindoline-5-ylmethylene]thiazolidine-3-acetic acid (HMDB0260119)

MOL for HMDB0260119 ((2E)-2-(2-Thioxo-4-oxo-3-ethylthiazolidine-5-ylidene)-4-oxo-5-[1-[4-(2,2-diphenylvinyl)phenyl]-2,3-propanoindoline-5-ylmethylene]thiazolidine-3-acetic acid)

3D MOL for HMDB0260119 ((2E)-2-(2-Thioxo-4-oxo-3-ethylthiazolidine-5-ylidene)-4-oxo-5-[1-[4-(2,2-diphenylvinyl)phenyl]-2,3-propanoindoline-5-ylmethylene]thiazolidine-3-acetic acid)

3D SDF for HMDB0260119 ((2E)-2-(2-Thioxo-4-oxo-3-ethylthiazolidine-5-ylidene)-4-oxo-5-[1-[4-(2,2-diphenylvinyl)phenyl]-2,3-propanoindoline-5-ylmethylene]thiazolidine-3-acetic acid)

3D-SDF for HMDB0260119 ((2E)-2-(2-Thioxo-4-oxo-3-ethylthiazolidine-5-ylidene)-4-oxo-5-[1-[4-(2,2-diphenylvinyl)phenyl]-2,3-propanoindoline-5-ylmethylene]thiazolidine-3-acetic acid)

PDB for HMDB0260119 ((2E)-2-(2-Thioxo-4-oxo-3-ethylthiazolidine-5-ylidene)-4-oxo-5-[1-[4-(2,2-diphenylvinyl)phenyl]-2,3-propanoindoline-5-ylmethylene]thiazolidine-3-acetic acid)

3D PDB for HMDB0260119 ((2E)-2-(2-Thioxo-4-oxo-3-ethylthiazolidine-5-ylidene)-4-oxo-5-[1-[4-(2,2-diphenylvinyl)phenyl]-2,3-propanoindoline-5-ylmethylene]thiazolidine-3-acetic acid)

SMILES for HMDB0260119 ((2E)-2-(2-Thioxo-4-oxo-3-ethylthiazolidine-5-ylidene)-4-oxo-5-[1-[4-(2,2-diphenylvinyl)phenyl]-2,3-propanoindoline-5-ylmethylene]thiazolidine-3-acetic acid)

INCHI for HMDB0260119 ((2E)-2-(2-Thioxo-4-oxo-3-ethylthiazolidine-5-ylidene)-4-oxo-5-[1-[4-(2,2-diphenylvinyl)phenyl]-2,3-propanoindoline-5-ylmethylene]thiazolidine-3-acetic acid)

Structure for HMDB0260119 ((2E)-2-(2-Thioxo-4-oxo-3-ethylthiazolidine-5-ylidene)-4-oxo-5-[1-[4-(2,2-diphenylvinyl)phenyl]-2,3-propanoindoline-5-ylmethylene]thiazolidine-3-acetic acid)

3D Structure for HMDB0260119 ((2E)-2-(2-Thioxo-4-oxo-3-ethylthiazolidine-5-ylidene)-4-oxo-5-[1-[4-(2,2-diphenylvinyl)phenyl]-2,3-propanoindoline-5-ylmethylene]thiazolidine-3-acetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra