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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:37:16 UTC

Update Date

2021-09-26 23:18:02 UTC

HMDB ID

HMDB0260100

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(1S,3R,4R,5R)-1-[[(1R,2S)-2-(4-Chlorophenyl)cyclopropyl]methoxy]-3,4-dihydroxy-5-[(Z)-3-imidazo[4,5-b]pyridin-1-yl-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid

Description

1-{[2-(4-chlorophenyl)cyclopropyl]methoxy}-3,4-dihydroxy-5-[(3-{1H-imidazo[4,5-b]pyridin-1-yl}-3-phenylprop-2-enoyl)oxy]cyclohexane-1-carboxylic acid belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1. Based on a literature review very few articles have been published on 1-{[2-(4-chlorophenyl)cyclopropyl]methoxy}-3,4-dihydroxy-5-[(3-{1H-imidazo[4,5-b]pyridin-1-yl}-3-phenylprop-2-enoyl)oxy]cyclohexane-1-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1s,3r,4r,5r)-1-[[(1r,2s)-2-(4-chlorophenyl)cyclopropyl]methoxy]-3,4-dihydroxy-5-[(z)-3-imidazo[4,5-b]pyridin-1-yl-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1S,3R,4R,5R)-1-[[(1R,2S)-2-(4-Chlorophenyl)cyclopropyl]methoxy]-3,4-dihydroxy-5-[(Z)-3-imidazo[4,5-b]pyridin-1-yl-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic 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


  Mrv1652309122101372D          

 43 48  0  0  0  0            999 V2000
   -2.7890    2.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518    2.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2752    4.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8662    4.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141    5.1188    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
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  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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 33 38  1  0  0  0  0
 16 39  1  0  0  0  0
 15 40  1  0  0  0  0
 13 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END

HMDB0260100
     RDKit          3D
(1S,3R,4R,5R)-1-[[(1R,2S)-2-(4-Chlorophenyl)cyclopropyl]methoxy]-3,4-dihydrox...
 73 78  0  0  0  0  0  0  0  0999 V2000
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 40 70  1  0
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 43 73  1  0
M  END


  Mrv1652309122101372D          

 43 48  0  0  0  0            999 V2000
   -2.7890    2.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3040    3.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2752    4.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5468    4.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8472    4.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9749    4.6841    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234    3.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8662    4.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2673    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547    3.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449    5.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741    5.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650    5.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911    5.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 20  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
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 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
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 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 16 39  1  0  0  0  0
 15 40  1  0  0  0  0
 13 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260100

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC(CC(OC(=O)C=C(N2C=NC3=C2C=CC=N3)C2=CC=CC=C2)C1O)(OCC1CC1C1=CC=C(Cl)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H30ClN3O7/c33-22-10-8-19(9-11-22)23-13-21(23)17-42-32(31(40)41)15-26(37)29(39)27(16-32)43-28(38)14-25(20-5-2-1-3-6-20)36-18-35-30-24(36)7-4-12-34-30/h1-12,14,18,21,23,26-27,29,37,39H,13,15-17H2,(H,40,41)

> <INCHI_KEY>
MYXPHMOLFCUDIL-UHFFFAOYSA-N

> <FORMULA>
C32H30ClN3O7

> <MOLECULAR_WEIGHT>
604.06

> <EXACT_MASS>
603.177228

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
61.470248088273394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[2-(4-chlorophenyl)cyclopropyl]methoxy}-3,4-dihydroxy-5-[(3-{1H-imidazo[4,5-b]pyridin-1-yl}-3-phenylprop-2-enoyl)oxy]cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.2501938271343165

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.13832395571892

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.623559102175841

> <JCHEM_PKA_STRONGEST_BASIC>
2.822494946924398

> <JCHEM_POLAR_SURFACE_AREA>
144.0

> <JCHEM_REFRACTIVITY>
158.3266

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[2-(4-chlorophenyl)cyclopropyl]methoxy}-3,4-dihydroxy-5-[(3-{imidazo[4,5-b]pyridin-1-yl}-3-phenylprop-2-enoyl)oxy]cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260100
     RDKit          3D
(1S,3R,4R,5R)-1-[[(1R,2S)-2-(4-Chlorophenyl)cyclopropyl]methoxy]-3,4-dihydrox...
 73 78  0  0  0  0  0  0  0  0999 V2000
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   11.8734    1.7402   -1.5316 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    8.8230   -0.3738   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9740   -0.5791   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8956   -2.3010    2.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 19 11  1  0
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 28 26  1  0
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 42 72  1  0
 43 73  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      -5.206   4.120   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.390   5.426   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.929   5.479   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.235   6.295   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.595   5.572   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.901   6.389   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.847   7.928   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.487   8.651   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.181   7.834   0.000  0.00  0.00           C+0
HETATM   10 Cl   UNK     0     -11.153   8.744   0.000  0.00  0.00          Cl+0
HETATM   11  C   UNK     0      -3.030   6.149   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.977   7.688   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.617   8.411   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.586   9.555   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.920   9.235   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.396   7.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.365   6.626   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.141   6.946   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.841   5.161   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.189   4.017   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.696   4.337   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.287   2.552   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.250   1.728   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.281   0.583   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.787   0.904   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.263   2.368   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.232   3.513   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.726   3.192   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       2.530  -2.843   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0       2.902   7.450   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.950  10.379   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.565   9.624   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.988  11.052   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -4.090   9.410   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    1    4                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7                                                            
CONECT   11    2   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18   41                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   40                                                  
CONECT   16   15   17   39                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   13                                                       
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   23   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   30   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   16                                                            
CONECT   40   15                                                            
CONECT   41   13   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

COMPND    HMDB0260100
HETATM    1  O1  UNL     1      -2.418  -0.477  -0.859  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.686  -0.472   0.355  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.990  -0.277   0.961  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.083  -0.119   0.284  1.00  0.00           C  
HETATM    5  C4  UNL     1      -6.368   0.093   1.006  1.00  0.00           C  
HETATM    6  C5  UNL     1      -7.583  -0.074   0.362  1.00  0.00           C  
HETATM    7  C6  UNL     1      -8.794   0.168   0.994  1.00  0.00           C  
HETATM    8  C7  UNL     1      -8.745   0.580   2.290  1.00  0.00           C  
HETATM    9  C8  UNL     1      -7.575   0.758   2.966  1.00  0.00           C  
HETATM   10  C9  UNL     1      -6.361   0.507   2.304  1.00  0.00           C  
HETATM   11  N1  UNL     1      -5.207  -0.299  -1.141  1.00  0.00           N  
HETATM   12  C10 UNL     1      -4.708  -1.259  -1.930  1.00  0.00           C  
HETATM   13  N2  UNL     1      -4.945  -0.998  -3.221  1.00  0.00           N  
HETATM   14  C11 UNL     1      -5.615   0.154  -3.310  1.00  0.00           C  
HETATM   15  N3  UNL     1      -6.058   0.839  -4.375  1.00  0.00           N  
HETATM   16  C12 UNL     1      -6.693   2.007  -4.233  1.00  0.00           C  
HETATM   17  C13 UNL     1      -6.875   2.482  -2.959  1.00  0.00           C  
HETATM   18  C14 UNL     1      -6.426   1.790  -1.853  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.783   0.602  -1.998  1.00  0.00           C  
HETATM   20  O2  UNL     1      -1.552  -0.687   1.174  1.00  0.00           O  
HETATM   21  C16 UNL     1      -0.256  -0.881   0.648  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.736   0.094   1.137  1.00  0.00           C  
HETATM   23  C18 UNL     1       2.178  -0.194   0.639  1.00  0.00           C  
HETATM   24  O3  UNL     1       2.997   0.507   1.424  1.00  0.00           O  
HETATM   25  C19 UNL     1       4.313   0.481   1.468  1.00  0.00           C  
HETATM   26  C20 UNL     1       5.217   0.780   0.349  1.00  0.00           C  
HETATM   27  C21 UNL     1       5.295   0.019  -0.930  1.00  0.00           C  
HETATM   28  C22 UNL     1       6.385  -0.114   0.140  1.00  0.00           C  
HETATM   29  C23 UNL     1       7.688   0.392  -0.292  1.00  0.00           C  
HETATM   30  C24 UNL     1       7.883   1.601  -0.920  1.00  0.00           C  
HETATM   31  C25 UNL     1       9.156   2.038  -1.310  1.00  0.00           C  
HETATM   32  C26 UNL     1      10.250   1.230  -1.057  1.00  0.00           C  
HETATM   33 CL1  UNL     1      11.873   1.740  -1.532  1.00  0.00          CL  
HETATM   34  C27 UNL     1      10.078   0.034  -0.440  1.00  0.00           C  
HETATM   35  C28 UNL     1       8.823  -0.374  -0.066  1.00  0.00           C  
HETATM   36  C29 UNL     1       2.120   0.435  -0.721  1.00  0.00           C  
HETATM   37  O4  UNL     1       2.634   1.549  -0.880  1.00  0.00           O  
HETATM   38  O5  UNL     1       1.508  -0.215  -1.764  1.00  0.00           O  
HETATM   39  C30 UNL     1       2.403  -1.650   0.490  1.00  0.00           C  
HETATM   40  C31 UNL     1       1.532  -2.429   1.450  1.00  0.00           C  
HETATM   41  O6  UNL     1       1.659  -2.074   2.761  1.00  0.00           O  
HETATM   42  C32 UNL     1       0.123  -2.322   0.899  1.00  0.00           C  
HETATM   43  O7  UNL     1      -0.740  -2.857   1.827  1.00  0.00           O  
HETATM   44  H1  UNL     1      -4.064  -0.276   2.061  1.00  0.00           H  
HETATM   45  H2  UNL     1      -7.582  -0.425  -0.654  1.00  0.00           H  
HETATM   46  H3  UNL     1      -9.735   0.031   0.467  1.00  0.00           H  
HETATM   47  H4  UNL     1      -9.679   0.779   2.815  1.00  0.00           H  
HETATM   48  H5  UNL     1      -7.511   1.082   3.988  1.00  0.00           H  
HETATM   49  H6  UNL     1      -5.458   0.666   2.857  1.00  0.00           H  
HETATM   50  H7  UNL     1      -4.200  -2.158  -1.598  1.00  0.00           H  
HETATM   51  H8  UNL     1      -7.063   2.583  -5.075  1.00  0.00           H  
HETATM   52  H9  UNL     1      -7.385   3.429  -2.795  1.00  0.00           H  
HETATM   53  H10 UNL     1      -6.562   2.195  -0.844  1.00  0.00           H  
HETATM   54  H11 UNL     1      -0.328  -0.805  -0.464  1.00  0.00           H  
HETATM   55  H12 UNL     1       0.806   0.026   2.238  1.00  0.00           H  
HETATM   56  H13 UNL     1       0.476   1.138   0.895  1.00  0.00           H  
HETATM   57  H14 UNL     1       4.728  -0.477   1.948  1.00  0.00           H  
HETATM   58  H15 UNL     1       4.613   1.225   2.306  1.00  0.00           H  
HETATM   59  H16 UNL     1       5.521   1.877   0.315  1.00  0.00           H  
HETATM   60  H17 UNL     1       5.529   0.644  -1.823  1.00  0.00           H  
HETATM   61  H18 UNL     1       4.658  -0.840  -1.096  1.00  0.00           H  
HETATM   62  H19 UNL     1       6.395  -1.105   0.651  1.00  0.00           H  
HETATM   63  H20 UNL     1       7.054   2.234  -1.121  1.00  0.00           H  
HETATM   64  H21 UNL     1       9.325   2.976  -1.799  1.00  0.00           H  
HETATM   65  H22 UNL     1      10.974  -0.579  -0.256  1.00  0.00           H  
HETATM   66  H23 UNL     1       8.728  -1.342   0.427  1.00  0.00           H  
HETATM   67  H24 UNL     1       1.938  -0.523  -2.614  1.00  0.00           H  
HETATM   68  H25 UNL     1       3.473  -1.923   0.602  1.00  0.00           H  
HETATM   69  H26 UNL     1       2.110  -1.958  -0.534  1.00  0.00           H  
HETATM   70  H27 UNL     1       1.832  -3.503   1.347  1.00  0.00           H  
HETATM   71  H28 UNL     1       1.823  -2.824   3.382  1.00  0.00           H  
HETATM   72  H29 UNL     1       0.089  -2.957  -0.009  1.00  0.00           H  
HETATM   73  H30 UNL     1      -0.896  -2.301   2.612  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   20
CONECT    3    4    4   44
CONECT    4    5   11
CONECT    5    6    6   10
CONECT    6    7   45
CONECT    7    8    8   46
CONECT    8    9   47
CONECT    9   10   10   48
CONECT   10   49
CONECT   11   12   19
CONECT   12   13   13   50
CONECT   13   14
CONECT   14   15   15   19
CONECT   15   16
CONECT   16   17   17   51
CONECT   17   18   52
CONECT   18   19   19   53
CONECT   20   21
CONECT   21   22   42   54
CONECT   22   23   55   56
CONECT   23   24   36   39
CONECT   24   25
CONECT   25   26   57   58
CONECT   26   27   28   59
CONECT   27   28   60   61
CONECT   28   29   62
CONECT   29   30   30   35
CONECT   30   31   63
CONECT   31   32   32   64
CONECT   32   33   34
CONECT   34   35   35   65
CONECT   35   66
CONECT   36   37   37   38
CONECT   38   67
CONECT   39   40   68   69
CONECT   40   41   42   70
CONECT   41   71
CONECT   42   43   72
CONECT   43   73
END

HMDB0260100
     RDKit          3D
(1S,3R,4R,5R)-1-[[(1R,2S)-2-(4-Chlorophenyl)cyclopropyl]methoxy]-3,4-dihydrox...
 73 78  0  0  0  0  0  0  0  0999 V2000
   -2.4181   -0.4768   -0.8585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6856   -0.4721    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9898   -0.2768    0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0834   -0.1188    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3684    0.0927    1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5832   -0.0736    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7943    0.1684    0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7450    0.5804    2.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5752    0.7577    2.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3610    0.5067    2.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2075   -0.2993   -1.1408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7077   -1.2591   -1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9450   -0.9980   -3.2208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6147    0.1539   -3.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0583    0.8395   -4.3752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6927    2.0068   -4.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8749    2.4822   -2.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4264    1.7902   -1.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7835    0.6019   -1.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5521   -0.6868    1.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2563   -0.8808    0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364    0.0937    1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777   -0.1937    0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9973    0.5069    1.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3127    0.4809    1.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2169    0.7799    0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953    0.0189   -0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3853   -0.1141    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6876    0.3919   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8832    1.6012   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1557    2.0376   -1.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2504    1.2303   -1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8734    1.7402   -1.5316 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0778    0.0341   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8230   -0.3738   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196    0.4349   -0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341    1.5489   -0.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5079   -0.2148   -1.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032   -1.6500    0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320   -2.4285    1.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587   -2.0735    2.7612 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1234   -2.3225    0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405   -2.8571    1.8267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0637   -0.2756    2.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5820   -0.4245   -0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7348    0.0307    0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6788    0.7793    2.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5109    1.0823    3.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4580    0.6661    2.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2001   -2.1583   -1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0627    2.5829   -5.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3851    3.4290   -2.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5616    2.1948   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285   -0.8050   -0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8064    0.0260    2.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4761    1.1383    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7283   -0.4771    1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132    1.2251    2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5212    1.8767    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5293    0.6439   -1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6579   -0.8400   -1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3951   -1.1049    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0543    2.2343   -1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3254    2.9758   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9740   -0.5791   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7279   -1.3422    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381   -0.5229   -2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4728   -1.9233    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1098   -1.9580   -0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317   -3.5026    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225   -2.8235    3.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893   -2.9568   -0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8956   -2.3010    2.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 23 36  1  0
 36 37  2  0
 36 38  1  0
 23 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 10  5  1  0
 19 11  1  0
 42 21  1  0
 19 14  1  0
 28 26  1  0
 35 29  1  0
  3 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 12 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  0
 30 63  1  0
 31 64  1  0
 34 65  1  0
 35 66  1  0
 38 67  1  0
 39 68  1  0
 39 69  1  0
 40 70  1  0
 41 71  1  0
 42 72  1  0
 43 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-{[2-(4-chlorophenyl)cyclopropyl]methoxy}-3,4-dihydroxy-5-[(3-{1h-imidazo[4,5-b]pyridin-1-yl}-3-phenylprop-2-enoyl)oxy]cyclohexane-1-carboxylate	Generator
(1S,3R,4R,5R)-1-[[(1R,2S)-2-(4-Chlorophenyl)cyclopropyl]methoxy]-3,4-dihydroxy-5-[(Z)-3-imidazo[4,5-b]pyridin-1-yl-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylate	Generator

Chemical Formula

C₃₂H₃₀ClN₃O₇

Average Molecular Weight

604.06

Monoisotopic Molecular Weight

603.177228

IUPAC Name

1-{[2-(4-chlorophenyl)cyclopropyl]methoxy}-3,4-dihydroxy-5-[(3-{1H-imidazo[4,5-b]pyridin-1-yl}-3-phenylprop-2-enoyl)oxy]cyclohexane-1-carboxylic acid

Traditional Name

1-{[2-(4-chlorophenyl)cyclopropyl]methoxy}-3,4-dihydroxy-5-[(3-{imidazo[4,5-b]pyridin-1-yl}-3-phenylprop-2-enoyl)oxy]cyclohexane-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1CC(CC(OC(=O)C=C(N2C=NC3=C2C=CC=N3)C2=CC=CC=C2)C1O)(OCC1CC1C1=CC=C(Cl)C=C1)C(O)=O

InChI Identifier

InChI=1S/C32H30ClN3O7/c33-22-10-8-19(9-11-22)23-13-21(23)17-42-32(31(40)41)15-26(37)29(39)27(16-32)43-28(38)14-25(20-5-2-1-3-6-20)36-18-35-30-24(36)7-4-12-34-30/h1-12,14,18,21,23,26-27,29,37,39H,13,15-17H2,(H,40,41)

InChI Key

MYXPHMOLFCUDIL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, And 5, as well as a carboxylic acid at position 1.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Quinic acids and derivatives

Alternative Parents

Substituents

Quinic acid
Cinnamic acid ester
Cinnamic acid or derivatives
Imidazopyridine
Styrene
Halobenzene
Fatty acid ester
Cyclohexanol
Chlorobenzene
Fatty acyl
Benzenoid
Pyridine
N-substituted imidazole
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Heteroaromatic compound
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Imidazole
Azole
Secondary alcohol
Carboxylic acid ester
1,2-diol
Azacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
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	3.93	ALOGPS
logP	3.25	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	3.62	ChemAxon
pKa (Strongest Basic)	2.82	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	144 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	158.33 m³·mol⁻¹	ChemAxon
Polarizability	61.47 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	233.721	32859911
AllCCS	[M+H-H2O]+	232.785	32859911
AllCCS	[M+Na]+	234.78	32859911
AllCCS	[M+NH4]+	234.549	32859911
AllCCS	[M-H]-	219.493	32859911
AllCCS	[M+Na-2H]-	221.155	32859911
AllCCS	[M+HCOO]-	223.119	32859911
DeepCCS	[M+H]+	225.407	30932474
DeepCCS	[M-H]-	223.012	30932474
DeepCCS	[M-2H]-	256.228	30932474
DeepCCS	[M+Na]+	231.32	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1S,3R,4R,5R)-1-[[(1R,2S)-2-(4-Chlorophenyl)cyclopropyl]methoxy]-3,4-dihydroxy-5-[(Z)-3-imidazo[4,5-b]pyridin-1-yl-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid	OC1CC(CC(OC(=O)C=C(N2C=NC3=C2C=CC=N3)C2=CC=CC=C2)C1O)(OCC1CC1C1=CC=C(Cl)C=C1)C(O)=O	6585.5	Standard polar	33892256
(1S,3R,4R,5R)-1-[[(1R,2S)-2-(4-Chlorophenyl)cyclopropyl]methoxy]-3,4-dihydroxy-5-[(Z)-3-imidazo[4,5-b]pyridin-1-yl-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid	OC1CC(CC(OC(=O)C=C(N2C=NC3=C2C=CC=N3)C2=CC=CC=C2)C1O)(OCC1CC1C1=CC=C(Cl)C=C1)C(O)=O	4022.8	Standard non polar	33892256
(1S,3R,4R,5R)-1-[[(1R,2S)-2-(4-Chlorophenyl)cyclopropyl]methoxy]-3,4-dihydroxy-5-[(Z)-3-imidazo[4,5-b]pyridin-1-yl-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid	OC1CC(CC(OC(=O)C=C(N2C=NC3=C2C=CC=N3)C2=CC=CC=C2)C1O)(OCC1CC1C1=CC=C(Cl)C=C1)C(O)=O	5155.4	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 - (1S,3R,4R,5R)-1-[[(1R,2S)-2-(4-Chlorophenyl)cyclopropyl]methoxy]-3,4-dihydroxy-5-[(Z)-3-imidazo[4,5-b]pyridin-1-yl-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,3R,4R,5R)-1-[[(1R,2S)-2-(4-Chlorophenyl)cyclopropyl]methoxy]-3,4-dihydroxy-5-[(Z)-3-imidazo[4,5-b]pyridin-1-yl-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,3R,4R,5R)-1-[[(1R,2S)-2-(4-Chlorophenyl)cyclopropyl]methoxy]-3,4-dihydroxy-5-[(Z)-3-imidazo[4,5-b]pyridin-1-yl-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,3R,4R,5R)-1-[[(1R,2S)-2-(4-Chlorophenyl)cyclopropyl]methoxy]-3,4-dihydroxy-5-[(Z)-3-imidazo[4,5-b]pyridin-1-yl-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,3R,4R,5R)-1-[[(1R,2S)-2-(4-Chlorophenyl)cyclopropyl]methoxy]-3,4-dihydroxy-5-[(Z)-3-imidazo[4,5-b]pyridin-1-yl-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,3R,4R,5R)-1-[[(1R,2S)-2-(4-Chlorophenyl)cyclopropyl]methoxy]-3,4-dihydroxy-5-[(Z)-3-imidazo[4,5-b]pyridin-1-yl-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,3R,4R,5R)-1-[[(1R,2S)-2-(4-Chlorophenyl)cyclopropyl]methoxy]-3,4-dihydroxy-5-[(Z)-3-imidazo[4,5-b]pyridin-1-yl-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,3R,4R,5R)-1-[[(1R,2S)-2-(4-Chlorophenyl)cyclopropyl]methoxy]-3,4-dihydroxy-5-[(Z)-3-imidazo[4,5-b]pyridin-1-yl-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,3R,4R,5R)-1-[[(1R,2S)-2-(4-Chlorophenyl)cyclopropyl]methoxy]-3,4-dihydroxy-5-[(Z)-3-imidazo[4,5-b]pyridin-1-yl-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,3R,4R,5R)-1-[[(1R,2S)-2-(4-Chlorophenyl)cyclopropyl]methoxy]-3,4-dihydroxy-5-[(Z)-3-imidazo[4,5-b]pyridin-1-yl-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,3R,4R,5R)-1-[[(1R,2S)-2-(4-Chlorophenyl)cyclopropyl]methoxy]-3,4-dihydroxy-5-[(Z)-3-imidazo[4,5-b]pyridin-1-yl-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,3R,4R,5R)-1-[[(1R,2S)-2-(4-Chlorophenyl)cyclopropyl]methoxy]-3,4-dihydroxy-5-[(Z)-3-imidazo[4,5-b]pyridin-1-yl-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,3R,4R,5R)-1-[[(1R,2S)-2-(4-Chlorophenyl)cyclopropyl]methoxy]-3,4-dihydroxy-5-[(Z)-3-imidazo[4,5-b]pyridin-1-yl-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid GC-MS (TBDMS_2_3) - 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54098585

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 (1S,3R,4R,5R)-1-[[(1R,2S)-2-(4-Chlorophenyl)cyclopropyl]methoxy]-3,4-dihydroxy-5-[(Z)-3-imidazo[4,5-b]pyridin-1-yl-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid (HMDB0260100)

MOL for HMDB0260100 ((1S,3R,4R,5R)-1-[[(1R,2S)-2-(4-Chlorophenyl)cyclopropyl]methoxy]-3,4-dihydroxy-5-[(Z)-3-imidazo[4,5-b]pyridin-1-yl-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid)

3D MOL for HMDB0260100 ((1S,3R,4R,5R)-1-[[(1R,2S)-2-(4-Chlorophenyl)cyclopropyl]methoxy]-3,4-dihydroxy-5-[(Z)-3-imidazo[4,5-b]pyridin-1-yl-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid)

3D SDF for HMDB0260100 ((1S,3R,4R,5R)-1-[[(1R,2S)-2-(4-Chlorophenyl)cyclopropyl]methoxy]-3,4-dihydroxy-5-[(Z)-3-imidazo[4,5-b]pyridin-1-yl-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid)

3D-SDF for HMDB0260100 ((1S,3R,4R,5R)-1-[[(1R,2S)-2-(4-Chlorophenyl)cyclopropyl]methoxy]-3,4-dihydroxy-5-[(Z)-3-imidazo[4,5-b]pyridin-1-yl-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid)

PDB for HMDB0260100 ((1S,3R,4R,5R)-1-[[(1R,2S)-2-(4-Chlorophenyl)cyclopropyl]methoxy]-3,4-dihydroxy-5-[(Z)-3-imidazo[4,5-b]pyridin-1-yl-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid)

3D PDB for HMDB0260100 ((1S,3R,4R,5R)-1-[[(1R,2S)-2-(4-Chlorophenyl)cyclopropyl]methoxy]-3,4-dihydroxy-5-[(Z)-3-imidazo[4,5-b]pyridin-1-yl-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid)

SMILES for HMDB0260100 ((1S,3R,4R,5R)-1-[[(1R,2S)-2-(4-Chlorophenyl)cyclopropyl]methoxy]-3,4-dihydroxy-5-[(Z)-3-imidazo[4,5-b]pyridin-1-yl-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid)

INCHI for HMDB0260100 ((1S,3R,4R,5R)-1-[[(1R,2S)-2-(4-Chlorophenyl)cyclopropyl]methoxy]-3,4-dihydroxy-5-[(Z)-3-imidazo[4,5-b]pyridin-1-yl-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid)

Structure for HMDB0260100 ((1S,3R,4R,5R)-1-[[(1R,2S)-2-(4-Chlorophenyl)cyclopropyl]methoxy]-3,4-dihydroxy-5-[(Z)-3-imidazo[4,5-b]pyridin-1-yl-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid)

3D Structure for HMDB0260100 ((1S,3R,4R,5R)-1-[[(1R,2S)-2-(4-Chlorophenyl)cyclopropyl]methoxy]-3,4-dihydroxy-5-[(Z)-3-imidazo[4,5-b]pyridin-1-yl-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra