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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:40:53 UTC

Update Date

2021-09-26 23:13:07 UTC

HMDB ID

HMDB0257024

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Quiflapon

Description

3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-[(quinolin-2-yl)methoxy]-1H-indol-2-yl]-2,2-dimethylpropanoic acid belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene. Based on a literature review very few articles have been published on 3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-[(quinolin-2-yl)methoxy]-1H-indol-2-yl]-2,2-dimethylpropanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Quiflapon is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Quiflapon 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

  Mrv0541 05031420572D          

 41 45  0  0  0  0            999 V2000
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    4.3217   -4.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4236   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  6  2  0  0  0  0
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  9  7  1  0  0  0  0
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 33  1  1  0  0  0  0
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 40 21  1  0  0  0  0
 40 26  1  0  0  0  0
 41 31  1  0  0  0  0
 41 33  1  0  0  0  0
M  END

HMDB0257024
     RDKit          3D
Quiflapon
 76 80  0  0  0  0  0  0  0  0999 V2000
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 35 73  1  0
 36 74  1  0
 37 75  1  0
 40 76  1  0
M  END

  Mrv0541 05031420572D          

 41 45  0  0  0  0            999 V2000
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    4.3217   -4.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1528   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377   -2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9348   -4.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549    0.0757    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377   -1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3828   -3.5146    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  2  0  0  0  0
 17 16  2  0  0  0  0
 22 10  2  0  0  0  0
 22 11  1  0  0  0  0
 22 20  1  0  0  0  0
 23  8  2  0  0  0  0
 23 12  1  0  0  0  0
 24 13  2  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 25 21  1  0  0  0  0
 26 16  1  0  0  0  0
 26 18  2  0  0  0  0
 27 18  1  0  0  0  0
 28  9  2  0  0  0  0
 28 23  1  0  0  0  0
 29 17  1  0  0  0  0
 29 27  2  0  0  0  0
 30 19  1  0  0  0  0
 31 27  1  0  0  0  0
 31 30  2  0  0  0  0
 33  1  1  0  0  0  0
 33  2  1  0  0  0  0
 33  3  1  0  0  0  0
 34  4  1  0  0  0  0
 34  5  1  0  0  0  0
 34 19  1  0  0  0  0
 34 32  1  0  0  0  0
 35 24  1  0  0  0  0
 36 25  2  0  0  0  0
 36 28  1  0  0  0  0
 37 20  1  0  0  0  0
 37 29  1  0  0  0  0
 37 30  1  0  0  0  0
 38 32  2  0  0  0  0
 39 32  1  0  0  0  0
 40 21  1  0  0  0  0
 40 26  1  0  0  0  0
 41 31  1  0  0  0  0
 41 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257024

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)SC1=C(CC(C)(C)C(O)=O)N(CC2=CC=C(Cl)C=C2)C2=C1C=C(OCC1=NC3=CC=CC=C3C=C1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C34H35ClN2O3S/c1-33(2,3)41-31-27-18-26(40-21-25-15-12-23-8-6-7-9-28(23)36-25)16-17-29(27)37(20-22-10-13-24(35)14-11-22)30(31)19-34(4,5)32(38)39/h6-18H,19-21H2,1-5H3,(H,38,39)

> <INCHI_KEY>
NZOONKHCNQFYCI-UHFFFAOYSA-N

> <FORMULA>
C34H35ClN2O3S

> <MOLECULAR_WEIGHT>
587.171

> <EXACT_MASS>
586.205691393

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
65.4261763683547

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoic acid

> <ALOGPS_LOGP>
7.84

> <JCHEM_LOGP>
8.505341017175361

> <ALOGPS_LOGS>
-6.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.315317780392894

> <JCHEM_PKA_STRONGEST_BASIC>
3.139395245492469

> <JCHEM_POLAR_SURFACE_AREA>
64.35000000000001

> <JCHEM_REFRACTIVITY>
167.6612

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257024
     RDKit          3D
Quiflapon
 76 80  0  0  0  0  0  0  0  0999 V2000
    0.0145   -3.9986   -0.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725   -3.6931    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632   -3.4833    1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7281   -5.0537    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562   -2.5403   -0.3078 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353   -0.8753   -0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789    0.1100   -1.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1002   -0.2330   -1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9357   -0.2633    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5512   -1.1540    1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2780   -0.9540   -0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4426    1.0309    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9869    1.6033    1.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4984    1.6736   -0.1779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802    1.2591   -1.3400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6169    2.5170   -1.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1248    3.4611   -0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4435    3.8997   -0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0087    4.7782   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2509    5.2748    0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9450    6.4168    2.1212 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456    4.8750    1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910    3.9668    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469    1.0624   -1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800    1.9754   -1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802    1.5738   -0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257    0.2859   -0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047   -0.1481   -0.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632    0.7734   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465    0.1466    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4573   -1.1605    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6781   -1.7232    0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8338   -0.9538    0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0746   -1.4738    0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2256   -0.7352    0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1689    0.5807    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9290    1.1070    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801    0.3498    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5927    0.8649   -0.0683 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823   -0.6071   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5246   -0.2306   -0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365   -3.1089   -1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140   -3.9899   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2150   -4.9329   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922   -3.7989    1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370   -2.4183    1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824   -4.1355    2.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074   -5.7090    0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -4.8091    0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759   -5.4369   -0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418   -1.2052   -1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6019    0.4862   -1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983   -0.9263    1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7619   -2.2204    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3181   -0.9090    1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0746   -0.7435    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5151   -0.4960   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0953   -2.0267   -0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4089    1.6130   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7953    2.9822   -2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046    2.2976   -2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0516    3.5080   -1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0452    5.1131   -0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3482    5.2548    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613    3.6640    0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323    3.0117   -1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    2.2562   -1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965    1.6349    0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719    1.1855   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292   -1.7137    0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7293   -2.7353    1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0620   -2.5178    1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1719   -1.1919    1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0467    1.1992    0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8361    2.1235   -0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   -1.6102   -0.0714 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 15 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 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  2  0
 37 38  1  0
 38 39  2  0
 27 40  1  0
 40 41  2  0
 41  6  1  0
 23 17  1  0
 41 24  1  0
 39 30  1  0
 38 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
  4 49  1  0
  4 50  1  0
  8 51  1  0
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 10 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
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 18 62  1  0
 19 63  1  0
 22 64  1  0
 23 65  1  0
 25 66  1  0
 26 67  1  0
 29 68  1  0
 29 69  1  0
 31 70  1  0
 32 71  1  0
 34 72  1  0
 35 73  1  0
 36 74  1  0
 37 75  1  0
 40 76  1  0
M  END

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   35 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
HETATM   36  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   41  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1   33                                                            
CONECT    2   33                                                            
CONECT    3   33                                                            
CONECT    4   34                                                            
CONECT    5   34                                                            
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    6   23                                                       
CONECT    9    7   28                                                       
CONECT   10   13   22                                                       
CONECT   11   14   22                                                       
CONECT   12   15   23                                                       
CONECT   13   10   24                                                       
CONECT   14   11   24                                                       
CONECT   15   12   25                                                       
CONECT   16   17   26                                                       
CONECT   17   16   29                                                       
CONECT   18   26   27                                                       
CONECT   19   30   34                                                       
CONECT   20   22   37                                                       
CONECT   21   25   40                                                       
CONECT   22   10   11   20                                                  
CONECT   23    8   12   28                                                  
CONECT   24   13   14   35                                                  
CONECT   25   15   21   36                                                  
CONECT   26   16   18   40                                                  
CONECT   27   18   29   31                                                  
CONECT   28    9   23   36                                                  
CONECT   29   17   27   37                                                  
CONECT   30   19   31   37                                                  
CONECT   31   27   30   41                                                  
CONECT   32   34   38   39                                                  
CONECT   33    1    2    3   41                                             
CONECT   34    4    5   19   32                                             
CONECT   35   24                                                            
CONECT   36   25   28                                                       
CONECT   37   20   29   30                                                  
CONECT   38   32                                                            
CONECT   39   32                                                            
CONECT   40   21   26                                                       
CONECT   41   31   33                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0257024
HETATM    1  C1  UNL     1       0.015  -3.999  -0.953  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.972  -3.693   0.179  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.263  -3.483   1.497  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.728  -5.054   0.390  1.00  0.00           C  
HETATM    5  S1  UNL     1      -2.156  -2.540  -0.308  1.00  0.00           S  
HETATM    6  C5  UNL     1      -1.735  -0.875  -0.673  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.679   0.110  -1.093  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.100  -0.233  -1.204  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.936  -0.263   0.003  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.551  -1.154   1.134  1.00  0.00           C  
HETATM   11  C10 UNL     1      -6.278  -0.954  -0.512  1.00  0.00           C  
HETATM   12  C11 UNL     1      -5.443   1.031   0.510  1.00  0.00           C  
HETATM   13  O1  UNL     1      -4.987   1.603   1.528  1.00  0.00           O  
HETATM   14  O2  UNL     1      -6.498   1.674  -0.178  1.00  0.00           O  
HETATM   15  N1  UNL     1      -2.080   1.259  -1.340  1.00  0.00           N  
HETATM   16  C12 UNL     1      -2.617   2.517  -1.841  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.125   3.461  -0.860  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.444   3.900  -0.942  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.009   4.778  -0.068  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.251   5.275   0.965  1.00  0.00           C  
HETATM   21 CL1  UNL     1      -4.945   6.417   2.121  1.00  0.00          CL  
HETATM   22  C17 UNL     1      -2.946   4.875   1.091  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.391   3.967   0.172  1.00  0.00           C  
HETATM   24  C19 UNL     1      -0.747   1.062  -1.088  1.00  0.00           C  
HETATM   25  C20 UNL     1       0.280   1.975  -1.214  1.00  0.00           C  
HETATM   26  C21 UNL     1       1.580   1.574  -0.917  1.00  0.00           C  
HETATM   27  C22 UNL     1       1.826   0.286  -0.507  1.00  0.00           C  
HETATM   28  O3  UNL     1       3.105  -0.148  -0.204  1.00  0.00           O  
HETATM   29  C23 UNL     1       4.163   0.773  -0.328  1.00  0.00           C  
HETATM   30  C24 UNL     1       5.446   0.147   0.031  1.00  0.00           C  
HETATM   31  C25 UNL     1       5.457  -1.160   0.459  1.00  0.00           C  
HETATM   32  C26 UNL     1       6.678  -1.723   0.786  1.00  0.00           C  
HETATM   33  C27 UNL     1       7.834  -0.954   0.672  1.00  0.00           C  
HETATM   34  C28 UNL     1       9.075  -1.474   0.988  1.00  0.00           C  
HETATM   35  C29 UNL     1      10.226  -0.735   0.883  1.00  0.00           C  
HETATM   36  C30 UNL     1      10.169   0.581   0.447  1.00  0.00           C  
HETATM   37  C31 UNL     1       8.929   1.107   0.128  1.00  0.00           C  
HETATM   38  C32 UNL     1       7.780   0.350   0.240  1.00  0.00           C  
HETATM   39  N2  UNL     1       6.593   0.865  -0.068  1.00  0.00           N  
HETATM   40  C33 UNL     1       0.782  -0.607  -0.391  1.00  0.00           C  
HETATM   41  C34 UNL     1      -0.525  -0.231  -0.681  1.00  0.00           C  
HETATM   42  H1  UNL     1      -0.037  -3.109  -1.638  1.00  0.00           H  
HETATM   43  H2  UNL     1       1.014  -3.990  -0.496  1.00  0.00           H  
HETATM   44  H3  UNL     1      -0.215  -4.933  -1.481  1.00  0.00           H  
HETATM   45  H4  UNL     1       0.792  -3.799   1.354  1.00  0.00           H  
HETATM   46  H5  UNL     1      -0.237  -2.418   1.808  1.00  0.00           H  
HETATM   47  H6  UNL     1      -0.682  -4.136   2.294  1.00  0.00           H  
HETATM   48  H7  UNL     1      -1.107  -5.709   0.998  1.00  0.00           H  
HETATM   49  H8  UNL     1      -2.703  -4.809   0.824  1.00  0.00           H  
HETATM   50  H9  UNL     1      -1.876  -5.437  -0.636  1.00  0.00           H  
HETATM   51  H10 UNL     1      -4.142  -1.205  -1.788  1.00  0.00           H  
HETATM   52  H11 UNL     1      -4.602   0.486  -1.927  1.00  0.00           H  
HETATM   53  H12 UNL     1      -3.598  -0.926   1.629  1.00  0.00           H  
HETATM   54  H13 UNL     1      -4.762  -2.220   0.944  1.00  0.00           H  
HETATM   55  H14 UNL     1      -5.318  -0.909   1.959  1.00  0.00           H  
HETATM   56  H15 UNL     1      -7.075  -0.743   0.195  1.00  0.00           H  
HETATM   57  H16 UNL     1      -6.515  -0.496  -1.485  1.00  0.00           H  
HETATM   58  H17 UNL     1      -6.095  -2.027  -0.633  1.00  0.00           H  
HETATM   59  H18 UNL     1      -6.409   1.613  -1.205  1.00  0.00           H  
HETATM   60  H19 UNL     1      -1.795   2.982  -2.481  1.00  0.00           H  
HETATM   61  H20 UNL     1      -3.405   2.298  -2.636  1.00  0.00           H  
HETATM   62  H21 UNL     1      -5.052   3.508  -1.765  1.00  0.00           H  
HETATM   63  H22 UNL     1      -6.045   5.113  -0.146  1.00  0.00           H  
HETATM   64  H23 UNL     1      -2.348   5.255   1.890  1.00  0.00           H  
HETATM   65  H24 UNL     1      -1.361   3.664   0.289  1.00  0.00           H  
HETATM   66  H25 UNL     1       0.132   3.012  -1.537  1.00  0.00           H  
HETATM   67  H26 UNL     1       2.407   2.256  -1.002  1.00  0.00           H  
HETATM   68  H27 UNL     1       3.996   1.635   0.369  1.00  0.00           H  
HETATM   69  H28 UNL     1       4.172   1.186  -1.359  1.00  0.00           H  
HETATM   70  H29 UNL     1       4.529  -1.714   0.528  1.00  0.00           H  
HETATM   71  H30 UNL     1       6.729  -2.735   1.123  1.00  0.00           H  
HETATM   72  H31 UNL     1       9.062  -2.518   1.328  1.00  0.00           H  
HETATM   73  H32 UNL     1      11.172  -1.192   1.143  1.00  0.00           H  
HETATM   74  H33 UNL     1      11.047   1.199   0.348  1.00  0.00           H  
HETATM   75  H34 UNL     1       8.836   2.124  -0.214  1.00  0.00           H  
HETATM   76  H35 UNL     1       0.959  -1.610  -0.071  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    4    5
CONECT    3   45   46   47
CONECT    4   48   49   50
CONECT    5    6
CONECT    6    7    7   41
CONECT    7    8   15
CONECT    8    9   51   52
CONECT    9   10   11   12
CONECT   10   53   54   55
CONECT   11   56   57   58
CONECT   12   13   13   14
CONECT   14   59
CONECT   15   16   24
CONECT   16   17   60   61
CONECT   17   18   18   23
CONECT   18   19   62
CONECT   19   20   20   63
CONECT   20   21   22
CONECT   22   23   23   64
CONECT   23   65
CONECT   24   25   25   41
CONECT   25   26   66
CONECT   26   27   27   67
CONECT   27   28   40
CONECT   28   29
CONECT   29   30   68   69
CONECT   30   31   31   39
CONECT   31   32   70
CONECT   32   33   33   71
CONECT   33   34   38
CONECT   34   35   35   72
CONECT   35   36   73
CONECT   36   37   37   74
CONECT   37   38   75
CONECT   38   39   39
CONECT   40   41   41   76
END

HMDB0257024
     RDKit          3D
Quiflapon
 76 80  0  0  0  0  0  0  0  0999 V2000
    0.0145   -3.9986   -0.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725   -3.6931    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632   -3.4833    1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7281   -5.0537    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562   -2.5403   -0.3078 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353   -0.8753   -0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789    0.1100   -1.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1002   -0.2330   -1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9357   -0.2633    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5512   -1.1540    1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2780   -0.9540   -0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4426    1.0309    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9869    1.6033    1.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4984    1.6736   -0.1779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802    1.2591   -1.3400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6169    2.5170   -1.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1248    3.4611   -0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4435    3.8997   -0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0087    4.7782   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2509    5.2748    0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9450    6.4168    2.1212 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456    4.8750    1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910    3.9668    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469    1.0624   -1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800    1.9754   -1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802    1.5738   -0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257    0.2859   -0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047   -0.1481   -0.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632    0.7734   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465    0.1466    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4573   -1.1605    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6781   -1.7232    0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8338   -0.9538    0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0746   -1.4738    0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2256   -0.7352    0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1689    0.5807    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9290    1.1070    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801    0.3498    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5927    0.8649   -0.0683 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823   -0.6071   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5246   -0.2306   -0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365   -3.1089   -1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140   -3.9899   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2150   -4.9329   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922   -3.7989    1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370   -2.4183    1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824   -4.1355    2.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074   -5.7090    0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -4.8091    0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759   -5.4369   -0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418   -1.2052   -1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6019    0.4862   -1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983   -0.9263    1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7619   -2.2204    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3181   -0.9090    1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0746   -0.7435    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5151   -0.4960   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0953   -2.0267   -0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4089    1.6130   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7953    2.9822   -2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046    2.2976   -2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0516    3.5080   -1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0452    5.1131   -0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3482    5.2548    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613    3.6640    0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323    3.0117   -1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    2.2562   -1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965    1.6349    0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719    1.1855   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292   -1.7137    0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7293   -2.7353    1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0620   -2.5178    1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1719   -1.1919    1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0467    1.1992    0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8361    2.1235   -0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   -1.6102   -0.0714 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 15 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 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  2  0
 37 38  1  0
 38 39  2  0
 27 40  1  0
 40 41  2  0
 41  6  1  0
 23 17  1  0
 41 24  1  0
 39 30  1  0
 38 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
  4 49  1  0
  4 50  1  0
  8 51  1  0
  8 52  1  0
 10 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 11 58  1  0
 14 59  1  0
 16 60  1  0
 16 61  1  0
 18 62  1  0
 19 63  1  0
 22 64  1  0
 23 65  1  0
 25 66  1  0
 26 67  1  0
 29 68  1  0
 29 69  1  0
 31 70  1  0
 32 71  1  0
 34 72  1  0
 35 73  1  0
 36 74  1  0
 37 75  1  0
 40 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-[3-(Tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-[(quinolin-2-yl)methoxy]-1H-indol-2-yl]-2,2-dimethylpropanoate	Generator
3-[3-(Tert-butylsulphanyl)-1-[(4-chlorophenyl)methyl]-5-[(quinolin-2-yl)methoxy]-1H-indol-2-yl]-2,2-dimethylpropanoate	Generator
3-[3-(Tert-butylsulphanyl)-1-[(4-chlorophenyl)methyl]-5-[(quinolin-2-yl)methoxy]-1H-indol-2-yl]-2,2-dimethylpropanoic acid	Generator
3-(1-(4-Chlorobenzyl-3-(t-butylthio)-5-(quinolin-2-ylmethoxy)indol-2-yl))-2,2-dimethyl propanoic acid	MeSH
MK591 Compound	MeSH

Chemical Formula

C₃₄H₃₅ClN₂O₃S

Average Molecular Weight

587.171

Monoisotopic Molecular Weight

586.205691393

IUPAC Name

3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoic acid

Traditional Name

3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)(C)SC1=C(CC(C)(C)C(O)=O)N(CC2=CC=C(Cl)C=C2)C2=C1C=C(OCC1=NC3=CC=CC=C3C=C1)C=C2

InChI Identifier

InChI=1S/C34H35ClN2O3S/c1-33(2,3)41-31-27-18-26(40-21-25-15-12-23-8-6-7-9-28(23)36-25)16-17-29(27)37(20-22-10-13-24(35)14-11-22)30(31)19-34(4,5)32(38)39/h6-18H,19-21H2,1-5H3,(H,38,39)

InChI Key

NZOONKHCNQFYCI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Not Available

Direct Parent

Quinolines and derivatives

Alternative Parents

Substituents

Quinoline
N-alkylindole
Indole or derivatives
Indole
Aryl thioether
Alkyl aryl ether
Alkylarylthioether
Halobenzene
Chlorobenzene
Benzenoid
Aryl halide
Aryl chloride
Pyridine
Substituted pyrrole
Monocyclic benzene moiety
Pyrrole
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Ether
Azacycle
Sulfenyl compound
Thioether
Monocarboxylic acid or derivatives
Organic oxide
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Organosulfur 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	7.84	ALOGPS
logP	8.51	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	4.32	ChemAxon
pKa (Strongest Basic)	3.14	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.35 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	167.66 m³·mol⁻¹	ChemAxon
Polarizability	65.43 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]+	234.94	30932474
DeepCCS	[M-H]-	232.833	30932474
DeepCCS	[M-2H]-	266.074	30932474
DeepCCS	[M+Na]+	240.853	30932474
AllCCS	[M+H]+	238.8	32859911
AllCCS	[M+H-H2O]+	237.6	32859911
AllCCS	[M+NH4]+	239.9	32859911
AllCCS	[M+Na]+	240.2	32859911
AllCCS	[M-H]-	182.8	32859911
AllCCS	[M+Na-2H]-	183.0	32859911
AllCCS	[M+HCOO]-	183.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Quiflapon	CC(C)(C)SC1=C(CC(C)(C)C(O)=O)N(CC2=CC=C(Cl)C=C2)C2=C1C=C(OCC1=NC3=CC=CC=C3C=C1)C=C2	5958.9	Standard polar	33892256
Quiflapon	CC(C)(C)SC1=C(CC(C)(C)C(O)=O)N(CC2=CC=C(Cl)C=C2)C2=C1C=C(OCC1=NC3=CC=CC=C3C=C1)C=C2	4135.7	Standard non polar	33892256
Quiflapon	CC(C)(C)SC1=C(CC(C)(C)C(O)=O)N(CC2=CC=C(Cl)C=C2)C2=C1C=C(OCC1=NC3=CC=CC=C3C=C1)C=C2	4671.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Quiflapon GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quiflapon 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

54894

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Quiflapon (HMDB0257024)

MOL for HMDB0257024 (Quiflapon)

3D MOL for HMDB0257024 (Quiflapon)

3D SDF for HMDB0257024 (Quiflapon)

3D-SDF for HMDB0257024 (Quiflapon)

PDB for HMDB0257024 (Quiflapon)

3D PDB for HMDB0257024 (Quiflapon)

SMILES for HMDB0257024 (Quiflapon)

INCHI for HMDB0257024 (Quiflapon)

Structure for HMDB0257024 (Quiflapon)

3D Structure for HMDB0257024 (Quiflapon)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra