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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:18:31 UTC

Update Date

2021-09-26 23:06:53 UTC

HMDB ID

HMDB0253578

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Iralukast

Description

Iralukast belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review a significant number of articles have been published on Iralukast. This compound has been identified in human blood as reported by (PMID: 31557052 ). Iralukast is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Iralukast 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

  Mrv1652309112114182D          

 50 53  0  0  0  0            999 V2000
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6855   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0355   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    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
  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
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  5 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
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 21 20  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 24 35  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 39 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
M  END

HMDB0253578
     RDKit          3D
Iralukast
 87 90  0  0  0  0  0  0  0  0999 V2000
    8.1962   -0.6421   -2.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957    0.5661   -2.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5476    1.3654   -1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3144    0.5708   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9697    0.3425    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9835    0.8616   -0.6830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889    0.7489   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230    1.5489    0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    1.6823    1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741    0.5491    1.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590   -0.4532    0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124   -0.6556    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465    0.0253    1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8946   -0.1943    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120   -1.1990   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9236   -1.9451    0.5906 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1065   -0.5917    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9741   -0.2892   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8405    0.7664   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8382    1.5036    1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6890    2.5659    1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4926    2.8793    0.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6349    3.2569    2.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7388    2.8943    3.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6809    3.6236    4.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4292    4.5870    5.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7695    3.2543    5.7674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9569    1.8827    3.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9710    1.1983    2.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1098    0.1391    1.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637   -0.4545   -1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893    0.1801   -1.8550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2425   -1.2695   -2.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3537   -0.6480   -3.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7763   -1.3061   -4.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1158   -2.6405   -4.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0161   -3.2747   -3.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3763   -4.7117   -3.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3428   -5.5083   -3.1542 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4684   -4.7808   -2.6712 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8609   -5.1545   -4.7801 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5843   -2.5957   -2.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6682   -0.3870    1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7171   -0.8807    2.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1030   -1.2357    2.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5348   -1.0352    2.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7717   -1.8940    3.5690 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6204    0.2702    0.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0794   -1.2982   -1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0479    1.1559   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    2.6481    0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1234    1.4687    1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    2.3300    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0895    2.3787    2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895    0.8705    2.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7754   -0.0184    2.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4818   -1.0677    0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4782    0.3656   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7903    0.9991   -2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0887    0.4120   -3.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8546   -0.7951   -5.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4505   -3.1576   -5.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5068   -3.1157   -1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6671   -0.6451    1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4784   -1.4558    2.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7329   -1.4920    1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7692    0.0668    2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1282   -1.5207    3.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9791    0.7786   -0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 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
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
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 28 29  1  0
 29 30  2  0
 15 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
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 29 20  1  0
  1 51  1  0
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  2 54  1  0
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  3 56  1  0
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  7 58  1  0
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  9 63  1  0
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 31 76  1  0
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 36 80  1  0
 42 81  1  0
 43 82  1  0
 44 83  1  0
 47 84  1  0
 47 85  1  0
 47 86  1  0
 50 87  1  0
M  END

  Mrv1652309112114182D          

 50 53  0  0  0  0            999 V2000
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  2  0  0  0  0
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  6  7  2  0  0  0  0
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 31 34  1  0  0  0  0
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 39 47  1  0  0  0  0
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 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253578

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1=C(OCCCCC=CC=CC(SC2=CC3=C(C=C2)C(=O)C=C(O3)C(O)=O)C(O)C2=CC(=CC=C2)C(F)(F)F)C=CC(C(C)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H37F3O8S/c1-3-11-29-31(18-17-27(23(2)42)36(29)45)48-19-9-7-5-4-6-8-14-34(35(44)24-12-10-13-25(20-24)38(39,40)41)50-26-15-16-28-30(43)22-33(37(46)47)49-32(28)21-26/h4,6,8,10,12-18,20-22,34-35,44-45H,3,5,7,9,11,19H2,1-2H3,(H,46,47)

> <INCHI_KEY>
IXJCHVMUTFCRBH-UHFFFAOYSA-N

> <FORMULA>
C38H37F3O8S

> <MOLECULAR_WEIGHT>
710.76

> <EXACT_MASS>
710.216123814

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
72.9527534950324

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulfanyl}-4-oxo-4H-chromene-2-carboxylic acid

> <ALOGPS_LOGP>
6.44

> <JCHEM_LOGP>
8.854488669999999

> <ALOGPS_LOGS>
-6.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.417706812787127

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2056204840921305

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3573440185489627

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
189.52000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.92e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulfanyl}-4-oxochromene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253578
     RDKit          3D
Iralukast
 87 90  0  0  0  0  0  0  0  0999 V2000
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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      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.004  -6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.672  -6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.005  -8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.339  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.673  -8.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.006  -6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.340  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.340  -8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.006  -9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   32  F   UNK     0      24.006  -3.080   0.000  0.00  0.00           F+0
HETATM   33  F   UNK     0      25.546  -4.620   0.000  0.00  0.00           F+0
HETATM   34  F   UNK     0      22.466  -4.620   0.000  0.00  0.00           F+0
HETATM   35  O   UNK     0      21.339 -10.780   0.000  0.00  0.00           O+0
HETATM   36  S   UNK     0      18.672  -9.240   0.000  0.00  0.00           S+0
HETATM   37  C   UNK     0      18.672 -10.780   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.338 -13.090   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.005 -13.090   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.672 -15.400   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      20.005 -16.170   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.004 -15.400   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      16.004 -13.860   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      14.670 -17.710   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      13.337 -15.400   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8    4   10                                                  
CONECT   10    9                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    5   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   36                                                  
CONECT   24   23   25   35                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   27   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31                                                            
CONECT   35   24                                                            
CONECT   36   23   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   47                                                  
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
CONECT   43   40   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46   39                                                       
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

COMPND    HMDB0253578
HETATM    1  C1  UNL     1       8.196  -0.642  -2.789  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.296   0.566  -2.711  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.548   1.365  -1.454  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.314   0.571  -0.233  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.970   0.343   0.121  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.984   0.862  -0.683  1.00  0.00           O  
HETATM    7  C6  UNL     1       3.589   0.749  -0.411  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.323   1.549   0.807  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.982   1.682   1.362  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.174   0.549   1.828  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.759  -0.453   0.852  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.512  -0.656   0.566  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.646   0.025   1.121  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.895  -0.194   0.814  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.412  -1.199  -0.179  1.00  0.00           C  
HETATM   16  S1  UNL     1      -4.924  -1.945   0.591  1.00  0.00           S  
HETATM   17  C15 UNL     1      -6.106  -0.592   0.778  1.00  0.00           C  
HETATM   18  C16 UNL     1      -6.974  -0.289  -0.248  1.00  0.00           C  
HETATM   19  C17 UNL     1      -7.840   0.766  -0.062  1.00  0.00           C  
HETATM   20  C18 UNL     1      -7.838   1.504   1.128  1.00  0.00           C  
HETATM   21  C19 UNL     1      -8.689   2.566   1.342  1.00  0.00           C  
HETATM   22  O2  UNL     1      -9.493   2.879   0.443  1.00  0.00           O  
HETATM   23  C20 UNL     1      -8.635   3.257   2.540  1.00  0.00           C  
HETATM   24  C21 UNL     1      -7.739   2.894   3.523  1.00  0.00           C  
HETATM   25  C22 UNL     1      -7.681   3.624   4.786  1.00  0.00           C  
HETATM   26  O3  UNL     1      -8.429   4.587   5.032  1.00  0.00           O  
HETATM   27  O4  UNL     1      -6.770   3.254   5.767  1.00  0.00           O  
HETATM   28  O5  UNL     1      -6.957   1.883   3.271  1.00  0.00           O  
HETATM   29  C23 UNL     1      -6.971   1.198   2.151  1.00  0.00           C  
HETATM   30  C24 UNL     1      -6.110   0.139   1.952  1.00  0.00           C  
HETATM   31  C25 UNL     1      -3.764  -0.454  -1.418  1.00  0.00           C  
HETATM   32  O6  UNL     1      -2.589   0.180  -1.855  1.00  0.00           O  
HETATM   33  C26 UNL     1      -4.243  -1.269  -2.556  1.00  0.00           C  
HETATM   34  C27 UNL     1      -4.354  -0.648  -3.810  1.00  0.00           C  
HETATM   35  C28 UNL     1      -4.776  -1.306  -4.937  1.00  0.00           C  
HETATM   36  C29 UNL     1      -5.116  -2.641  -4.873  1.00  0.00           C  
HETATM   37  C30 UNL     1      -5.016  -3.275  -3.657  1.00  0.00           C  
HETATM   38  C31 UNL     1      -5.376  -4.712  -3.546  1.00  0.00           C  
HETATM   39  F1  UNL     1      -4.343  -5.508  -3.154  1.00  0.00           F  
HETATM   40  F2  UNL     1      -6.468  -4.781  -2.671  1.00  0.00           F  
HETATM   41  F3  UNL     1      -5.861  -5.154  -4.780  1.00  0.00           F  
HETATM   42  C32 UNL     1      -4.584  -2.596  -2.513  1.00  0.00           C  
HETATM   43  C33 UNL     1       5.668  -0.387   1.241  1.00  0.00           C  
HETATM   44  C34 UNL     1       6.717  -0.881   2.001  1.00  0.00           C  
HETATM   45  C35 UNL     1       8.041  -0.688   1.705  1.00  0.00           C  
HETATM   46  C36 UNL     1       9.103  -1.236   2.558  1.00  0.00           C  
HETATM   47  C37 UNL     1      10.535  -1.035   2.262  1.00  0.00           C  
HETATM   48  O7  UNL     1       8.772  -1.894   3.569  1.00  0.00           O  
HETATM   49  C38 UNL     1       8.306   0.054   0.562  1.00  0.00           C  
HETATM   50  O8  UNL     1       9.620   0.270   0.227  1.00  0.00           O  
HETATM   51  H1  UNL     1       8.079  -1.298  -1.899  1.00  0.00           H  
HETATM   52  H2  UNL     1       9.271  -0.344  -2.806  1.00  0.00           H  
HETATM   53  H3  UNL     1       8.008  -1.241  -3.693  1.00  0.00           H  
HETATM   54  H4  UNL     1       6.248   0.209  -2.745  1.00  0.00           H  
HETATM   55  H5  UNL     1       7.464   1.206  -3.598  1.00  0.00           H  
HETATM   56  H6  UNL     1       8.542   1.828  -1.496  1.00  0.00           H  
HETATM   57  H7  UNL     1       6.795   2.201  -1.432  1.00  0.00           H  
HETATM   58  H8  UNL     1       3.435  -0.351  -0.313  1.00  0.00           H  
HETATM   59  H9  UNL     1       3.048   1.156  -1.291  1.00  0.00           H  
HETATM   60  H10 UNL     1       3.572   2.648   0.437  1.00  0.00           H  
HETATM   61  H11 UNL     1       4.123   1.469   1.591  1.00  0.00           H  
HETATM   62  H12 UNL     1       1.364   2.330   0.655  1.00  0.00           H  
HETATM   63  H13 UNL     1       2.090   2.379   2.276  1.00  0.00           H  
HETATM   64  H14 UNL     1       0.289   0.870   2.453  1.00  0.00           H  
HETATM   65  H15 UNL     1       1.775  -0.018   2.658  1.00  0.00           H  
HETATM   66  H16 UNL     1       1.482  -1.068   0.357  1.00  0.00           H  
HETATM   67  H17 UNL     1      -0.736  -1.426  -0.174  1.00  0.00           H  
HETATM   68  H18 UNL     1      -1.476   0.804   1.866  1.00  0.00           H  
HETATM   69  H19 UNL     1      -3.715   0.390   1.281  1.00  0.00           H  
HETATM   70  H20 UNL     1      -2.658  -1.959  -0.319  1.00  0.00           H  
HETATM   71  H21 UNL     1      -6.964  -0.874  -1.172  1.00  0.00           H  
HETATM   72  H22 UNL     1      -8.546   1.057  -0.827  1.00  0.00           H  
HETATM   73  H23 UNL     1      -9.298   4.093   2.716  1.00  0.00           H  
HETATM   74  H24 UNL     1      -7.134   2.740   6.569  1.00  0.00           H  
HETATM   75  H25 UNL     1      -5.431  -0.119   2.765  1.00  0.00           H  
HETATM   76  H26 UNL     1      -4.478   0.366  -1.179  1.00  0.00           H  
HETATM   77  H27 UNL     1      -2.790   0.999  -2.369  1.00  0.00           H  
HETATM   78  H28 UNL     1      -4.089   0.412  -3.863  1.00  0.00           H  
HETATM   79  H29 UNL     1      -4.855  -0.795  -5.909  1.00  0.00           H  
HETATM   80  H30 UNL     1      -5.450  -3.158  -5.771  1.00  0.00           H  
HETATM   81  H31 UNL     1      -4.507  -3.116  -1.565  1.00  0.00           H  
HETATM   82  H32 UNL     1       4.667  -0.645   1.573  1.00  0.00           H  
HETATM   83  H33 UNL     1       6.478  -1.456   2.885  1.00  0.00           H  
HETATM   84  H34 UNL     1      10.733  -1.492   1.252  1.00  0.00           H  
HETATM   85  H35 UNL     1      10.769   0.067   2.239  1.00  0.00           H  
HETATM   86  H36 UNL     1      11.128  -1.521   3.049  1.00  0.00           H  
HETATM   87  H37 UNL     1       9.979   0.779  -0.557  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3   54   55
CONECT    3    4   56   57
CONECT    4    5    5   49
CONECT    5    6   43
CONECT    6    7
CONECT    7    8   58   59
CONECT    8    9   60   61
CONECT    9   10   62   63
CONECT   10   11   64   65
CONECT   11   12   12   66
CONECT   12   13   67
CONECT   13   14   14   68
CONECT   14   15   69
CONECT   15   16   31   70
CONECT   16   17
CONECT   17   18   18   30
CONECT   18   19   71
CONECT   19   20   20   72
CONECT   20   21   29
CONECT   21   22   22   23
CONECT   23   24   24   73
CONECT   24   25   28
CONECT   25   26   26   27
CONECT   27   74
CONECT   28   29
CONECT   29   30   30
CONECT   30   75
CONECT   31   32   33   76
CONECT   32   77
CONECT   33   34   34   42
CONECT   34   35   78
CONECT   35   36   36   79
CONECT   36   37   80
CONECT   37   38   42   42
CONECT   38   39   40   41
CONECT   42   81
CONECT   43   44   44   82
CONECT   44   45   83
CONECT   45   46   49   49
CONECT   46   47   48   48
CONECT   47   84   85   86
CONECT   49   50
CONECT   50   87
END

HMDB0253578
     RDKit          3D
Iralukast
 87 90  0  0  0  0  0  0  0  0999 V2000
    8.1962   -0.6421   -2.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957    0.5661   -2.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5476    1.3654   -1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3144    0.5708   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9697    0.3425    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9835    0.8616   -0.6830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889    0.7489   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230    1.5489    0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    1.6823    1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741    0.5491    1.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590   -0.4532    0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124   -0.6556    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465    0.0253    1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8946   -0.1943    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120   -1.1990   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9236   -1.9451    0.5906 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1065   -0.5917    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9741   -0.2892   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8405    0.7664   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8382    1.5036    1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6890    2.5659    1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4926    2.8793    0.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6349    3.2569    2.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7388    2.8943    3.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6809    3.6236    4.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4292    4.5870    5.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7695    3.2543    5.7674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9569    1.8827    3.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9710    1.1983    2.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1098    0.1391    1.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637   -0.4545   -1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893    0.1801   -1.8550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2425   -1.2695   -2.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3537   -0.6480   -3.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7763   -1.3061   -4.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1158   -2.6405   -4.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0161   -3.2747   -3.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3763   -4.7117   -3.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3428   -5.5083   -3.1542 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4684   -4.7808   -2.6712 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8609   -5.1545   -4.7801 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5843   -2.5957   -2.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6682   -0.3870    1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7171   -0.8807    2.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0411   -0.6881    1.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1030   -1.2357    2.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7717   -1.8940    3.5690 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6204    0.2702    0.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0794   -1.2982   -1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2706   -0.3441   -2.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0085   -1.2407   -3.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2482    0.2094   -2.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4642    1.2057   -3.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5416    1.8275   -1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7949    2.2006   -1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346   -0.3510   -0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479    1.1559   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    2.6481    0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1234    1.4687    1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    2.3300    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0895    2.3787    2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895    0.8705    2.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7754   -0.0184    2.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4818   -1.0677    0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7358   -1.4264   -0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756    0.8035    1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7154    0.3898    1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577   -1.9594   -0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9640   -0.8741   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5460    1.0568   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2983    4.0925    2.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1340    2.7397    6.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4307   -0.1186    2.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4782    0.3656   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7903    0.9991   -2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0887    0.4120   -3.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8546   -0.7951   -5.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4505   -3.1576   -5.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5068   -3.1157   -1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6671   -0.6451    1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4784   -1.4558    2.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7329   -1.4920    1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7692    0.0668    2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1282   -1.5207    3.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9791    0.7786   -0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-{[10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulfanyl}-4-oxo-4H-chromene-2-carboxylate	HMDB
7-{[10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulphanyl}-4-oxo-4H-chromene-2-carboxylate	HMDB
7-{[10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulphanyl}-4-oxo-4H-chromene-2-carboxylic acid	HMDB

Chemical Formula

C₃₈H₃₇F₃O₈S

Average Molecular Weight

710.76

Monoisotopic Molecular Weight

710.216123814

IUPAC Name

7-{[10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulfanyl}-4-oxo-4H-chromene-2-carboxylic acid

Traditional Name

7-{[10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulfanyl}-4-oxochromene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCC1=C(OCCCCC=CC=CC(SC2=CC3=C(C=C2)C(=O)C=C(O3)C(O)=O)C(O)C2=CC(=CC=C2)C(F)(F)F)C=CC(C(C)=O)=C1O

InChI Identifier

InChI=1S/C38H37F3O8S/c1-3-11-29-31(18-17-27(23(2)42)36(29)45)48-19-9-7-5-4-6-8-14-34(35(44)24-12-10-13-25(20-24)38(39,40)41)50-26-15-16-28-30(43)22-33(37(46)47)49-32(28)21-26/h4,6,8,10,12-18,20-22,34-35,44-45H,3,5,7,9,11,19H2,1-2H3,(H,46,47)

InChI Key

IXJCHVMUTFCRBH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Chromone
Trifluoromethylbenzene
Benzopyran
1-benzopyran
Acetophenone
Phenylpropane
Aryl thioether
Phenoxy compound
Thiophenol ether
Benzoyl
Phenol ether
Aryl alkyl ketone
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Alkyl aryl ether
Alkylarylthioether
Phenol
Pyran
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Sulfenyl compound
Thioether
Oxacycle
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Carboxylic acid
Aromatic alcohol
Alcohol
Organohalogen compound
Organofluoride
Organic oxide
Alkyl halide
Alkyl fluoride
Hydrocarbon derivative
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	6.44	ALOGPS
logP	8.85	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	2.21	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	189.52 m³·mol⁻¹	ChemAxon
Polarizability	72.95 Å³	ChemAxon
Number of Rings	4	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]+	243.253	30932474
DeepCCS	[M-H]-	241.428	30932474
DeepCCS	[M-2H]-	274.669	30932474
DeepCCS	[M+Na]+	248.859	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Iralukast	CCCC1=C(OCCCCC=CC=CC(SC2=CC3=C(C=C2)C(=O)C=C(O3)C(O)=O)C(O)C2=CC(=CC=C2)C(F)(F)F)C=CC(C(C)=O)=C1O	6109.1	Standard polar	33892256
Iralukast	CCCC1=C(OCCCCC=CC=CC(SC2=CC3=C(C=C2)C(=O)C=C(O3)C(O)=O)C(O)C2=CC(=CC=C2)C(F)(F)F)C=CC(C(C)=O)=C1O	4958.5	Standard non polar	33892256
Iralukast	CCCC1=C(OCCCCC=CC=CC(SC2=CC3=C(C=C2)C(=O)C=C(O3)C(O)=O)C(O)C2=CC(=CC=C2)C(F)(F)F)C=CC(C(C)=O)=C1O	5302.4	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 - Iralukast GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iralukast GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iralukast GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iralukast GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iralukast GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iralukast GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iralukast GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iralukast GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iralukast GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iralukast 10V, Positive-QTOF	splash10-03di-0000015900-6c7deba98f901d900b66	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iralukast 20V, Positive-QTOF	splash10-05be-0411329100-04f94f2a692242812db0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iralukast 40V, Positive-QTOF	splash10-0a4i-0900000000-66b63f7550fa47584054	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iralukast 10V, Negative-QTOF	splash10-004i-0900002000-b877c1f0e70bd2b9ed59	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iralukast 20V, Negative-QTOF	splash10-0f97-0900203000-dc1c468cd2a7434e8aa6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iralukast 40V, Negative-QTOF	splash10-0gxy-0901200000-a1dbcb5e5d53ea555da1	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

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

73422946

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 Iralukast (HMDB0253578)

MOL for HMDB0253578 (Iralukast)

3D MOL for HMDB0253578 (Iralukast)

3D SDF for HMDB0253578 (Iralukast)

3D-SDF for HMDB0253578 (Iralukast)

PDB for HMDB0253578 (Iralukast)

3D PDB for HMDB0253578 (Iralukast)

SMILES for HMDB0253578 (Iralukast)

INCHI for HMDB0253578 (Iralukast)

Structure for HMDB0253578 (Iralukast)

3D Structure for HMDB0253578 (Iralukast)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra