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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:56:03 UTC

Update Date

2021-09-26 22:57:41 UTC

HMDB ID

HMDB0247798

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid

Description

2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together. Based on a literature review very few articles have been published on 2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[1-[[[(1r)-1-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]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


  Mrv1652309112102562D          

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 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
  2 41  1  0  0  0  0
M  END

HMDB0247798
     RDKit          3D
2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypr...
 77 81  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112102562D          

 41 45  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0247798

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(O)C1=CC=CC=C1CCC(SCC1(CC(O)=O)CC1)C1=CC=CC(C=CC2=NC3=C(C=CC(Cl)=C3)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)

> <INCHI_KEY>
UCHDWCPVSPXUMX-UHFFFAOYSA-N

> <FORMULA>
C35H36ClNO3S

> <MOLECULAR_WEIGHT>
586.19

> <EXACT_MASS>
585.2104429

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
66.11429884512879

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1-{[(1-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}cyclopropyl)acetic acid

> <ALOGPS_LOGP>
7.25

> <JCHEM_LOGP>
8.493533064849995

> <ALOGPS_LOGS>
-7.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.603668525945846

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.40060890783993

> <JCHEM_PKA_STRONGEST_BASIC>
3.1215483614005577

> <JCHEM_POLAR_SURFACE_AREA>
70.42

> <JCHEM_REFRACTIVITY>
169.50390000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.20e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1-{[(1-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}cyclopropyl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247798
     RDKit          3D
2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypr...
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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      -6.668 -13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.232 -10.986   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   29 Cl   UNK     0       5.335  -3.080   0.000  0.00  0.00          Cl+0
HETATM   30  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   32  S   UNK     0      -5.335  -7.700   0.000  0.00  0.00           S+0
HETATM   33  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.677  -8.880   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.194  -9.147   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.677  -6.520   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.204  -5.073   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.721  -4.806   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.214  -3.893   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -8.772 -13.654   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   41                                             
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   32                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   13                                                       
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   31                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27                                                            
CONECT   30   24   31                                                       
CONECT   31   30   21                                                       
CONECT   32   12   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36   37                                             
CONECT   35   34   36                                                       
CONECT   36   35   34                                                       
CONECT   37   34   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41    2                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0247798
HETATM    1  C1  UNL     1      -1.500   4.252   1.074  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.419   2.908   0.304  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.328   3.168  -0.759  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.888   2.064   1.194  1.00  0.00           O  
HETATM    5  C4  UNL     1      -2.644   2.718  -0.386  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.658   3.691  -0.261  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.852   3.608  -0.941  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.103   2.549  -1.786  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.126   1.592  -1.918  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.902   1.678  -1.219  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.014   0.574  -1.395  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.299  -0.494  -0.359  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.388  -1.697  -0.490  1.00  0.00           C  
HETATM   14  S1  UNL     1      -1.868  -2.862   0.818  1.00  0.00           S  
HETATM   15  C13 UNL     1      -3.528  -3.532   0.554  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.818  -4.470   1.703  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.801  -3.892   3.081  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.777  -2.828   3.302  1.00  0.00           C  
HETATM   19  O2  UNL     1      -5.561  -2.485   2.403  1.00  0.00           O  
HETATM   20  O3  UNL     1      -4.873  -2.154   4.518  1.00  0.00           O  
HETATM   21  C17 UNL     1      -4.521  -5.741   1.390  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.019  -5.798   1.621  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.036  -1.395  -0.296  1.00  0.00           C  
HETATM   24  C20 UNL     1       0.447  -0.881   0.903  1.00  0.00           C  
HETATM   25  C21 UNL     1       1.783  -0.614   1.086  1.00  0.00           C  
HETATM   26  C22 UNL     1       2.724  -0.854   0.081  1.00  0.00           C  
HETATM   27  C23 UNL     1       2.363  -1.353  -1.108  1.00  0.00           C  
HETATM   28  C24 UNL     1       3.149  -1.583  -2.279  1.00  0.00           C  
HETATM   29  C25 UNL     1       4.266  -1.132  -2.679  1.00  0.00           C  
HETATM   30  C26 UNL     1       5.203  -0.193  -2.129  1.00  0.00           C  
HETATM   31  C27 UNL     1       6.470  -0.070  -2.754  1.00  0.00           C  
HETATM   32  C28 UNL     1       7.386   0.854  -2.324  1.00  0.00           C  
HETATM   33  C29 UNL     1       7.130   1.703  -1.275  1.00  0.00           C  
HETATM   34  C30 UNL     1       8.025   2.638  -0.819  1.00  0.00           C  
HETATM   35  C31 UNL     1       7.742   3.478   0.239  1.00  0.00           C  
HETATM   36  C32 UNL     1       6.495   3.329   0.825  1.00  0.00           C  
HETATM   37 CL1  UNL     1       6.142   4.406   2.176  1.00  0.00          CL  
HETATM   38  C33 UNL     1       5.579   2.395   0.382  1.00  0.00           C  
HETATM   39  C34 UNL     1       5.885   1.564  -0.679  1.00  0.00           C  
HETATM   40  N1  UNL     1       5.020   0.656  -1.123  1.00  0.00           N  
HETATM   41  C35 UNL     1       0.978  -1.619  -1.265  1.00  0.00           C  
HETATM   42  H1  UNL     1      -1.598   5.103   0.400  1.00  0.00           H  
HETATM   43  H2  UNL     1      -2.219   4.168   1.887  1.00  0.00           H  
HETATM   44  H3  UNL     1      -0.496   4.394   1.576  1.00  0.00           H  
HETATM   45  H4  UNL     1       0.058   4.196  -0.650  1.00  0.00           H  
HETATM   46  H5  UNL     1      -0.733   3.089  -1.784  1.00  0.00           H  
HETATM   47  H6  UNL     1       0.545   2.506  -0.601  1.00  0.00           H  
HETATM   48  H7  UNL     1       0.015   2.349   1.431  1.00  0.00           H  
HETATM   49  H8  UNL     1      -3.542   4.554   0.384  1.00  0.00           H  
HETATM   50  H9  UNL     1      -5.605   4.391  -0.808  1.00  0.00           H  
HETATM   51  H10 UNL     1      -6.046   2.518  -2.301  1.00  0.00           H  
HETATM   52  H11 UNL     1      -4.339   0.767  -2.587  1.00  0.00           H  
HETATM   53  H12 UNL     1      -0.936   0.739  -1.331  1.00  0.00           H  
HETATM   54  H13 UNL     1      -2.172   0.060  -2.393  1.00  0.00           H  
HETATM   55  H14 UNL     1      -3.374  -0.816  -0.413  1.00  0.00           H  
HETATM   56  H15 UNL     1      -2.171  -0.081   0.639  1.00  0.00           H  
HETATM   57  H16 UNL     1      -1.518  -2.125  -1.511  1.00  0.00           H  
HETATM   58  H17 UNL     1      -4.300  -2.770   0.510  1.00  0.00           H  
HETATM   59  H18 UNL     1      -3.562  -4.078  -0.415  1.00  0.00           H  
HETATM   60  H19 UNL     1      -2.785  -3.470   3.295  1.00  0.00           H  
HETATM   61  H20 UNL     1      -3.944  -4.669   3.874  1.00  0.00           H  
HETATM   62  H21 UNL     1      -4.839  -2.595   5.417  1.00  0.00           H  
HETATM   63  H22 UNL     1      -4.792  -5.893   0.326  1.00  0.00           H  
HETATM   64  H23 UNL     1      -5.180  -6.210   2.137  1.00  0.00           H  
HETATM   65  H24 UNL     1      -2.729  -6.286   2.561  1.00  0.00           H  
HETATM   66  H25 UNL     1      -2.343  -5.925   0.758  1.00  0.00           H  
HETATM   67  H26 UNL     1      -0.244  -0.690   1.682  1.00  0.00           H  
HETATM   68  H27 UNL     1       2.149  -0.201   2.035  1.00  0.00           H  
HETATM   69  H28 UNL     1       3.746  -0.685   0.313  1.00  0.00           H  
HETATM   70  H29 UNL     1       2.706  -2.349  -3.028  1.00  0.00           H  
HETATM   71  H30 UNL     1       4.580  -1.570  -3.704  1.00  0.00           H  
HETATM   72  H31 UNL     1       6.692  -0.730  -3.578  1.00  0.00           H  
HETATM   73  H32 UNL     1       8.360   0.952  -2.804  1.00  0.00           H  
HETATM   74  H33 UNL     1       8.995   2.714  -1.320  1.00  0.00           H  
HETATM   75  H34 UNL     1       8.478   4.188   0.552  1.00  0.00           H  
HETATM   76  H35 UNL     1       4.622   2.311   0.864  1.00  0.00           H  
HETATM   77  H36 UNL     1       0.586  -2.028  -2.202  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    4    5
CONECT    3   45   46   47
CONECT    4   48
CONECT    5    6    6   10
CONECT    6    7   49
CONECT    7    8    8   50
CONECT    8    9   51
CONECT    9   10   10   52
CONECT   10   11
CONECT   11   12   53   54
CONECT   12   13   55   56
CONECT   13   14   23   57
CONECT   14   15
CONECT   15   16   58   59
CONECT   16   17   21   22
CONECT   17   18   60   61
CONECT   18   19   19   20
CONECT   20   62
CONECT   21   22   63   64
CONECT   22   65   66
CONECT   23   24   24   41
CONECT   24   25   67
CONECT   25   26   26   68
CONECT   26   27   69
CONECT   27   28   41   41
CONECT   28   29   29   70
CONECT   29   30   71
CONECT   30   31   31   40
CONECT   31   32   72
CONECT   32   33   33   73
CONECT   33   34   39
CONECT   34   35   35   74
CONECT   35   36   75
CONECT   36   37   38   38
CONECT   38   39   76
CONECT   39   40   40
CONECT   41   77
END

HMDB0247798
     RDKit          3D
2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypr...
 77 81  0  0  0  0  0  0  0  0999 V2000
   -1.5003    4.2525    1.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195    2.9081    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    3.1678   -0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876    2.0635    1.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442    2.7176   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6576    3.6908   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8521    3.6082   -0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1026    2.5493   -1.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1261    1.5922   -1.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9017    1.6777   -1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0142    0.5737   -1.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992   -0.4944   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876   -1.6967   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683   -2.8619    0.8179 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5283   -3.5320    0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8185   -4.4703    1.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8011   -3.8920    3.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7765   -2.8282    3.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5611   -2.4852    2.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8727   -2.1544    4.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5213   -5.7411    1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0189   -5.7982    1.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0364   -1.3955   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471   -0.8814    0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831   -0.6141    1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -0.8542    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -1.3533   -1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489   -1.5829   -2.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2661   -1.1321   -2.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030   -0.1932   -2.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4699   -0.0704   -2.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3863    0.8545   -2.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1300    1.7027   -1.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0253    2.6382   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7415    3.4779    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4948    3.3288    0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1416    4.4061    2.1758 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5792    2.3947    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8845    1.5640   -0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198    0.6560   -1.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781   -1.6193   -1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981    5.1027    0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2188    4.1684    1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4960    4.3937    1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0578    4.1962   -0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331    3.0887   -1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5449    2.5060   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154    2.3486    1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5423    4.5542    0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6050    4.3915   -0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0461    2.5176   -2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3388    0.7669   -2.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360    0.7392   -1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719    0.0603   -2.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3739   -0.8162   -0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711   -0.0813    0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5177   -2.1251   -1.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2999   -2.7699    0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5617   -4.0783   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7853   -3.4700    3.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9437   -4.6694    3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8394   -2.5949    5.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7918   -5.8928    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1805   -6.2099    2.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288   -6.2861    2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3429   -5.9246    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436   -0.6902    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487   -0.2014    2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7459   -0.6852    0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7055   -2.3489   -3.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5798   -1.5699   -3.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6918   -0.7302   -3.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3605    0.9520   -2.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9949    2.7135   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    4.1875    0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222    2.3112    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864   -2.0276   -2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 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
 16 21  1  0
 21 22  1  0
 13 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  2  0
 27 41  2  0
 10  5  1  0
 22 16  1  0
 41 23  1  0
 40 30  1  0
 39 33  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  6 49  1  0
  7 50  1  0
  8 51  1  0
  9 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 15 58  1  0
 15 59  1  0
 17 60  1  0
 17 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 28 70  1  0
 29 71  1  0
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 34 74  1  0
 35 75  1  0
 38 76  1  0
 41 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetate	Generator
2-(1-{[(1-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}cyclopropyl)acetate	HMDB
2-(1-{[(1-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulphanyl]methyl}cyclopropyl)acetate	HMDB
2-(1-{[(1-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulphanyl]methyl}cyclopropyl)acetic acid	HMDB

Chemical Formula

C₃₅H₃₆ClNO₃S

Average Molecular Weight

586.19

Monoisotopic Molecular Weight

585.2104429

IUPAC Name

2-(1-{[(1-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}cyclopropyl)acetic acid

Traditional Name

(1-{[(1-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}cyclopropyl)acetic acid

CAS Registry Number

Not Available

SMILES

CC(C)(O)C1=CC=CC=C1CCC(SCC1(CC(O)=O)CC1)C1=CC=CC(C=CC2=NC3=C(C=CC(Cl)=C3)C=C2)=C1

InChI Identifier

InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)

InChI Key

UCHDWCPVSPXUMX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Not Available

Direct Parent

Linear 1,3-diarylpropanoids

Alternative Parents

Substituents

Linear 1,3-diarylpropanoid
Haloquinoline
Chloroquinoline
Quinoline
Phenylpropane
Styrene
Hydroxy fatty acid
Thia fatty acid
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Pyridine
Fatty acyl
Benzenoid
Heteroaromatic compound
Tertiary alcohol
Thioether
Dialkylthioether
Sulfenyl compound
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Aromatic alcohol
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organosulfur compound
Organic oxide
Hydrocarbon derivative
Alcohol
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	7.25	ALOGPS
logP	8.49	ChemAxon
logS	-7.8	ALOGPS
pKa (Strongest Acidic)	4.4	ChemAxon
pKa (Strongest Basic)	3.12	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.42 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	169.5 m³·mol⁻¹	ChemAxon
Polarizability	66.11 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	231.876	30932474
DeepCCS	[M-H]-	229.481	30932474
DeepCCS	[M-2H]-	262.367	30932474
DeepCCS	[M+Na]+	238.259	30932474
AllCCS	[M+H]+	242.0	32859911
AllCCS	[M+H-H2O]+	241.1	32859911
AllCCS	[M+NH4]+	242.8	32859911
AllCCS	[M+Na]+	243.1	32859911
AllCCS	[M-H]-	206.9	32859911
AllCCS	[M+Na-2H]-	207.8	32859911
AllCCS	[M+HCOO]-	208.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid	CC(C)(O)C1=CC=CC=C1CCC(SCC1(CC(O)=O)CC1)C1=CC=CC(C=CC2=NC3=C(C=CC(Cl)=C3)C=C2)=C1	6305.3	Standard polar	33892256
2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid	CC(C)(O)C1=CC=CC=C1CCC(SCC1(CC(O)=O)CC1)C1=CC=CC(C=CC2=NC3=C(C=CC(Cl)=C3)C=C2)=C1	4412.7	Standard non polar	33892256
2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid	CC(C)(O)C1=CC=CC=C1CCC(SCC1(CC(O)=O)CC1)C1=CC=CC(C=CC2=NC3=C(C=CC(Cl)=C3)C=C2)=C1	4991.4	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 - 2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid 40V, Positive-QTOF	splash10-00fr-0190700000-8ecc5a2e065f4757b3ed	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid 30V, Positive-QTOF	splash10-00di-0030910000-503d7d51f3882f6e2be6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid 10V, Positive-QTOF	splash10-000i-0000090000-1015603923fadc9ac9ac	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid 20V, Positive-QTOF	splash10-01bi-0000290000-41fd1a169545ed8efc79	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid 50V, Positive-QTOF	splash10-004i-0290200000-26ce80ca461534b0d795	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid 20V, Positive-QTOF	splash10-01bi-0000290000-ad86521ed21f2c4f781b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid 40V, Positive-QTOF	splash10-00fr-0190700000-e235e111b72c695e2ba8	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid 10V, Positive-QTOF	splash10-00kr-0200190000-63019e3bd14f285a9d6a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid 20V, Positive-QTOF	splash10-00di-2301950000-1f74a5d0dcf282a31bd1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid 40V, Positive-QTOF	splash10-003r-5695420000-516669235df811c65521	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid 10V, Negative-QTOF	splash10-001i-0100090000-0ded85e22739e735115b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid 20V, Negative-QTOF	splash10-0fdo-1500920000-dead3a79b557e2e9da7b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid 40V, Negative-QTOF	splash10-004i-4901720000-49aca57e667f192a7a48	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

4099

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4248

PDB ID

Not Available

ChEBI ID

94358

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 2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid (HMDB0247798)

MOL for HMDB0247798 (2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid)

3D MOL for HMDB0247798 (2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid)

3D SDF for HMDB0247798 (2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid)

3D-SDF for HMDB0247798 (2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid)

PDB for HMDB0247798 (2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid)

3D PDB for HMDB0247798 (2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid)

SMILES for HMDB0247798 (2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid)

INCHI for HMDB0247798 (2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid)

Structure for HMDB0247798 (2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid)

3D Structure for HMDB0247798 (2-[1-[[[(1R)-1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra