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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:55:10 UTC

Update Date

2021-09-26 23:01:07 UTC

HMDB ID

HMDB0249954

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S)-2-Hexylsulfanyl-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide

Description

(2S)-2-Hexylsulfanyl-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide, also known as N-(2,4-bis(methylthio)-6-methylpyridin-3-yl)-2-(hexylthio)decanoic acid amide, belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group. Based on a literature review very few articles have been published on (2S)-2-Hexylsulfanyl-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-2-hexylsulfanyl-n-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S)-2-Hexylsulfanyl-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide 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

  Mrv1652309112108552D          

 30 30  0  0  0  0            999 V2000
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -13.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.9625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.9625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

HMDB0249954
     RDKit          3D
(2S)-2-Hexylsulfanyl-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide
 72 72  0  0  0  0  0  0  0  0999 V2000
    8.0569    1.3034   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5637    1.1948   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304   -0.0932   -0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530   -0.2566   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8193    0.8764   -0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3167    0.7001   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7661   -0.5563   -1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959   -0.6738   -1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238   -0.7046    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    0.6432    1.3703 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8191    2.1742    1.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527    3.0085   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468    4.3041   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088    5.4222    0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539    5.4136    2.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454    4.6582    2.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511   -1.2013    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4886   -0.4170    0.8107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -2.4752   -0.1158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029   -2.8625   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8762   -3.5093    1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465   -3.8419    2.4610 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -5.4764    2.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1987   -3.8680    1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0081   -3.5812    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4497   -3.9914    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5263   -2.9601   -0.9872 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2430   -2.5890   -1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5757   -1.7619   -2.5161 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690   -3.0365   -3.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2108    1.6123   -1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5278    0.3150   -0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5315    2.0488    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1182    2.0948   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3358    1.2613    1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2967   -0.1312   -1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5898   -0.9433   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728   -1.2603   -0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352   -0.2967    0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233    0.9128   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365    1.8290   -0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452    1.6085   -1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625    0.6958    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3166   -1.4676   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416   -0.5707   -2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0335   -1.5563   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319    0.2659   -1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222   -1.5992    0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002    2.7184    2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431    1.8357    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6577    3.2767    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6288    2.4920   -1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992    4.7014   -1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920    4.1434   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519    5.8339    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125    6.3731    0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303    5.0715    2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593    6.5035    2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273    5.4165    3.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    4.0381    3.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036    4.1022    2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799   -3.1677   -0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023   -5.6266    2.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511   -6.2855    2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020   -5.5323    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5868   -4.3686    2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8808   -3.6471    1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0029   -3.5527   -0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4941   -5.0912    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8661   -3.5693   -4.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346   -2.5891   -4.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218   -3.7375   -3.1345 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  1  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  1  0
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 13 14  1  0
 14 15  1  0
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  9 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
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 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 28 20  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
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 15 58  1  0
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 24 66  1  0
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 26 68  1  0
 26 69  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
M  END

  Mrv1652309112108552D          

 30 30  0  0  0  0            999 V2000
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -13.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.9625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.9625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249954

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC(SCCCCCC)C(=O)NC1=C(SC)N=C(C)C=C1SC

> <INCHI_IDENTIFIER>
InChI=1S/C24H42N2OS3/c1-6-8-10-12-13-14-16-20(30-17-15-11-9-7-2)23(27)26-22-21(28-4)18-19(3)25-24(22)29-5/h18,20H,6-17H2,1-5H3,(H,26,27)

> <INCHI_KEY>
XAMYAYIMCKELIP-UHFFFAOYSA-N

> <FORMULA>
C24H42N2OS3

> <MOLECULAR_WEIGHT>
470.79

> <EXACT_MASS>
470.245927502

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
58.04503992253915

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hexylsulfanyl)-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide

> <ALOGPS_LOGP>
7.24

> <JCHEM_LOGP>
8.457077371

> <ALOGPS_LOGS>
-6.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.384478651959833

> <JCHEM_PKA_STRONGEST_BASIC>
3.8758190469326412

> <JCHEM_POLAR_SURFACE_AREA>
41.99

> <JCHEM_REFRACTIVITY>
141.4158

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hexylsulfanyl)-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249954
     RDKit          3D
(2S)-2-Hexylsulfanyl-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide
 72 72  0  0  0  0  0  0  0  0999 V2000
    8.0569    1.3034   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5637    1.1948   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304   -0.0932   -0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530   -0.2566   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8193    0.8764   -0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3167    0.7001   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7661   -0.5563   -1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959   -0.6738   -1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238   -0.7046    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    0.6432    1.3703 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8191    2.1742    1.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527    3.0085   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468    4.3041   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088    5.4222    0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539    5.4136    2.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454    4.6582    2.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511   -1.2013    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4886   -0.4170    0.8107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -2.4752   -0.1158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029   -2.8625   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8762   -3.5093    1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465   -3.8419    2.4610 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -5.4764    2.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1987   -3.8680    1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0081   -3.5812    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4497   -3.9914    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5263   -2.9601   -0.9872 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2430   -2.5890   -1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5757   -1.7619   -2.5161 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690   -3.0365   -3.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2108    1.6123   -1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5278    0.3150   -0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5315    2.0488    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1182    2.0948   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3358    1.2613    1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2967   -0.1312   -1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5898   -0.9433   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728   -1.2603   -0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352   -0.2967    0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233    0.9128   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365    1.8290   -0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452    1.6085   -1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625    0.6958    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3166   -1.4676   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416   -0.5707   -2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0335   -1.5563   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319    0.2659   -1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222   -1.5992    0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002    2.7184    2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431    1.8357    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6577    3.2767    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6288    2.4920   -1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992    4.7014   -1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920    4.1434   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519    5.8339    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125    6.3731    0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303    5.0715    2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593    6.5035    2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273    5.4165    3.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    4.0381    3.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036    4.1022    2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799   -3.1677   -0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023   -5.6266    2.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511   -6.2855    2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020   -5.5323    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5868   -4.3686    2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8808   -3.6471    1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0029   -3.5527   -0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4941   -5.0912    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8661   -3.5693   -4.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346   -2.5891   -4.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218   -3.7375   -3.1345 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  1  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  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  9 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 28 20  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 16 61  1  0
 19 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
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       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668 -17.710   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002 -20.020   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.336 -20.790   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       6.668 -20.790   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       6.668 -22.330   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       8.002 -24.640   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       6.668 -25.410   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335 -24.640   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   19  S   UNK     0       4.001 -22.330   0.000  0.00  0.00           S+0
HETATM   20  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668 -26.950   0.000  0.00  0.00           C+0
HETATM   22  S   UNK     0       9.336 -22.330   0.000  0.00  0.00           S+0
HETATM   23  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   24  S   UNK     0       9.336 -17.710   0.000  0.00  0.00           S+0
HETATM   25  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.337 -10.780   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   24                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   16                                                            
CONECT   22   14   23                                                       
CONECT   23   22                                                            
CONECT   24    9   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

COMPND    HMDB0249954
HETATM    1  C1  UNL     1       8.057   1.303  -0.256  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.564   1.195  -0.003  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.030  -0.093  -0.587  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.553  -0.257  -0.353  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.819   0.876  -0.995  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.317   0.700  -0.746  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.766  -0.556  -1.308  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.296  -0.674  -1.091  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.224  -0.705   0.284  1.00  0.00           C  
HETATM   10  S1  UNL     1       0.001   0.643   1.370  1.00  0.00           S  
HETATM   11  C10 UNL     1      -0.819   2.174   1.105  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.453   3.009  -0.052  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.147   4.304  -0.132  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.809   5.422   0.739  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.754   5.414   2.198  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.345   4.658   2.866  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.651  -1.201   0.337  1.00  0.00           C  
HETATM   18  O1  UNL     1      -2.489  -0.417   0.811  1.00  0.00           O  
HETATM   19  N1  UNL     1      -2.043  -2.475  -0.116  1.00  0.00           N  
HETATM   20  C17 UNL     1      -3.403  -2.862  -0.029  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.876  -3.509   1.115  1.00  0.00           C  
HETATM   22  S2  UNL     1      -2.747  -3.842   2.461  1.00  0.00           S  
HETATM   23  C19 UNL     1      -2.002  -5.476   2.183  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.199  -3.868   1.165  1.00  0.00           C  
HETATM   25  C21 UNL     1      -6.008  -3.581   0.096  1.00  0.00           C  
HETATM   26  C22 UNL     1      -7.450  -3.991   0.194  1.00  0.00           C  
HETATM   27  N2  UNL     1      -5.526  -2.960  -0.987  1.00  0.00           N  
HETATM   28  C23 UNL     1      -4.243  -2.589  -1.086  1.00  0.00           C  
HETATM   29  S3  UNL     1      -3.576  -1.762  -2.516  1.00  0.00           S  
HETATM   30  C24 UNL     1      -2.969  -3.036  -3.665  1.00  0.00           C  
HETATM   31  H1  UNL     1       8.211   1.612  -1.296  1.00  0.00           H  
HETATM   32  H2  UNL     1       8.528   0.315  -0.075  1.00  0.00           H  
HETATM   33  H3  UNL     1       8.531   2.049   0.394  1.00  0.00           H  
HETATM   34  H4  UNL     1       6.118   2.095  -0.505  1.00  0.00           H  
HETATM   35  H5  UNL     1       6.336   1.261   1.080  1.00  0.00           H  
HETATM   36  H6  UNL     1       6.297  -0.131  -1.662  1.00  0.00           H  
HETATM   37  H7  UNL     1       6.590  -0.943  -0.116  1.00  0.00           H  
HETATM   38  H8  UNL     1       4.273  -1.260  -0.745  1.00  0.00           H  
HETATM   39  H9  UNL     1       4.335  -0.297   0.736  1.00  0.00           H  
HETATM   40  H10 UNL     1       4.023   0.913  -2.078  1.00  0.00           H  
HETATM   41  H11 UNL     1       4.136   1.829  -0.495  1.00  0.00           H  
HETATM   42  H12 UNL     1       1.845   1.609  -1.156  1.00  0.00           H  
HETATM   43  H13 UNL     1       2.163   0.696   0.362  1.00  0.00           H  
HETATM   44  H14 UNL     1       2.317  -1.468  -0.960  1.00  0.00           H  
HETATM   45  H15 UNL     1       1.942  -0.571  -2.420  1.00  0.00           H  
HETATM   46  H16 UNL     1      -0.034  -1.556  -1.707  1.00  0.00           H  
HETATM   47  H17 UNL     1      -0.132   0.266  -1.568  1.00  0.00           H  
HETATM   48  H18 UNL     1       0.322  -1.599   0.779  1.00  0.00           H  
HETATM   49  H19 UNL     1      -1.000   2.718   2.021  1.00  0.00           H  
HETATM   50  H20 UNL     1      -1.943   1.836   0.868  1.00  0.00           H  
HETATM   51  H21 UNL     1       0.658   3.277   0.007  1.00  0.00           H  
HETATM   52  H22 UNL     1      -0.629   2.492  -1.039  1.00  0.00           H  
HETATM   53  H23 UNL     1      -0.999   4.701  -1.215  1.00  0.00           H  
HETATM   54  H24 UNL     1      -2.292   4.143  -0.086  1.00  0.00           H  
HETATM   55  H25 UNL     1       0.252   5.834   0.423  1.00  0.00           H  
HETATM   56  H26 UNL     1      -1.412   6.373   0.387  1.00  0.00           H  
HETATM   57  H27 UNL     1      -1.730   5.071   2.672  1.00  0.00           H  
HETATM   58  H28 UNL     1      -0.659   6.504   2.525  1.00  0.00           H  
HETATM   59  H29 UNL     1       1.027   5.417   3.369  1.00  0.00           H  
HETATM   60  H30 UNL     1      -0.016   4.038   3.724  1.00  0.00           H  
HETATM   61  H31 UNL     1       1.004   4.102   2.193  1.00  0.00           H  
HETATM   62  H32 UNL     1      -1.380  -3.168  -0.520  1.00  0.00           H  
HETATM   63  H33 UNL     1      -1.202  -5.627   2.935  1.00  0.00           H  
HETATM   64  H34 UNL     1      -2.751  -6.286   2.272  1.00  0.00           H  
HETATM   65  H35 UNL     1      -1.502  -5.532   1.176  1.00  0.00           H  
HETATM   66  H36 UNL     1      -5.587  -4.369   2.038  1.00  0.00           H  
HETATM   67  H37 UNL     1      -7.881  -3.647   1.146  1.00  0.00           H  
HETATM   68  H38 UNL     1      -8.003  -3.553  -0.653  1.00  0.00           H  
HETATM   69  H39 UNL     1      -7.494  -5.091   0.172  1.00  0.00           H  
HETATM   70  H40 UNL     1      -3.866  -3.569  -4.047  1.00  0.00           H  
HETATM   71  H41 UNL     1      -2.435  -2.589  -4.525  1.00  0.00           H  
HETATM   72  H42 UNL     1      -2.322  -3.737  -3.135  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8   44   45
CONECT    8    9   46   47
CONECT    9   10   17   48
CONECT   10   11
CONECT   11   12   49   50
CONECT   12   13   51   52
CONECT   13   14   53   54
CONECT   14   15   55   56
CONECT   15   16   57   58
CONECT   16   59   60   61
CONECT   17   18   18   19
CONECT   19   20   62
CONECT   20   21   21   28
CONECT   21   22   24
CONECT   22   23
CONECT   23   63   64   65
CONECT   24   25   25   66
CONECT   25   26   27
CONECT   26   67   68   69
CONECT   27   28   28
CONECT   28   29
CONECT   29   30
CONECT   30   70   71   72
END

HMDB0249954
     RDKit          3D
(2S)-2-Hexylsulfanyl-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide
 72 72  0  0  0  0  0  0  0  0999 V2000
    8.0569    1.3034   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5637    1.1948   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304   -0.0932   -0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530   -0.2566   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8193    0.8764   -0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3167    0.7001   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7661   -0.5563   -1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959   -0.6738   -1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238   -0.7046    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    0.6432    1.3703 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8191    2.1742    1.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527    3.0085   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468    4.3041   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088    5.4222    0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539    5.4136    2.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454    4.6582    2.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511   -1.2013    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4886   -0.4170    0.8107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -2.4752   -0.1158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029   -2.8625   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8762   -3.5093    1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465   -3.8419    2.4610 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -5.4764    2.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1987   -3.8680    1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0081   -3.5812    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4497   -3.9914    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5263   -2.9601   -0.9872 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2430   -2.5890   -1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5757   -1.7619   -2.5161 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690   -3.0365   -3.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2108    1.6123   -1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5278    0.3150   -0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5315    2.0488    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1182    2.0948   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3358    1.2613    1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2967   -0.1312   -1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5898   -0.9433   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728   -1.2603   -0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352   -0.2967    0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233    0.9128   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365    1.8290   -0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452    1.6085   -1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625    0.6958    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3166   -1.4676   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416   -0.5707   -2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0335   -1.5563   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319    0.2659   -1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222   -1.5992    0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002    2.7184    2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431    1.8357    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6577    3.2767    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6288    2.4920   -1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992    4.7014   -1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920    4.1434   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519    5.8339    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125    6.3731    0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303    5.0715    2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593    6.5035    2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273    5.4165    3.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    4.0381    3.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036    4.1022    2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799   -3.1677   -0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023   -5.6266    2.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511   -6.2855    2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020   -5.5323    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5868   -4.3686    2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8808   -3.6471    1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0029   -3.5527   -0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4941   -5.0912    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8661   -3.5693   -4.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346   -2.5891   -4.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218   -3.7375   -3.1345 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  1  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  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  9 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 28 20  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 16 61  1  0
 19 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-2-Hexylsulphanyl-N-[6-methyl-2,4-bis(methylsulphanyl)pyridin-3-yl]decanamide	Generator
N-(2,4-Bis(methylthio)-6-methylpyridin-3-yl)-2-(hexylthio)decanoic acid amide	HMDB

Chemical Formula

C₂₄H₄₂N₂OS₃

Average Molecular Weight

470.79

Monoisotopic Molecular Weight

470.245927502

IUPAC Name

2-(hexylsulfanyl)-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide

Traditional Name

2-(hexylsulfanyl)-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCC(SCCCCCC)C(=O)NC1=C(SC)N=C(C)C=C1SC

InChI Identifier

InChI=1S/C24H42N2OS3/c1-6-8-10-12-13-14-16-20(30-17-15-11-9-7-2)23(27)26-22-21(28-4)18-19(3)25-24(22)29-5/h18,20H,6-17H2,1-5H3,(H,26,27)

InChI Key

XAMYAYIMCKELIP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

N-arylamides

Direct Parent

N-arylamides

Alternative Parents

Substituents

Aryl thioether
N-arylamide
Methylpyridine
Alkylarylthioether
Fatty amide
Pyridine
Fatty acyl
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Thioether
Sulfenyl compound
Organoheterocyclic compound
Dialkylthioether
Organosulfur compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	7.24	ALOGPS
logP	8.46	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	11.38	ChemAxon
pKa (Strongest Basic)	3.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.99 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	141.42 m³·mol⁻¹	ChemAxon
Polarizability	58.05 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	214.345	30932474
DeepCCS	[M-H]-	211.593	30932474
DeepCCS	[M-2H]-	246.558	30932474
DeepCCS	[M+Na]+	222.849	30932474
AllCCS	[M+H]+	218.9	32859911
AllCCS	[M+H-H2O]+	217.4	32859911
AllCCS	[M+NH4]+	220.3	32859911
AllCCS	[M+Na]+	220.7	32859911
AllCCS	[M-H]-	199.9	32859911
AllCCS	[M+Na-2H]-	202.2	32859911
AllCCS	[M+HCOO]-	204.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-Hexylsulfanyl-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide	CCCCCCCCC(SCCCCCC)C(=O)NC1=C(SC)N=C(C)C=C1SC	4408.0	Standard polar	33892256
(2S)-2-Hexylsulfanyl-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide	CCCCCCCCC(SCCCCCC)C(=O)NC1=C(SC)N=C(C)C=C1SC	3564.8	Standard non polar	33892256
(2S)-2-Hexylsulfanyl-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide	CCCCCCCCC(SCCCCCC)C(=O)NC1=C(SC)N=C(C)C=C1SC	3488.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-Hexylsulfanyl-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide,1TMS,isomer #1	CCCCCCCCC(SCCCCCC)C(=O)N(C1=C(SC)C=C(C)N=C1SC)[Si](C)(C)C	3449.0	Semi standard non polar	33892256
(2S)-2-Hexylsulfanyl-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide,1TMS,isomer #1	CCCCCCCCC(SCCCCCC)C(=O)N(C1=C(SC)C=C(C)N=C1SC)[Si](C)(C)C	3085.0	Standard non polar	33892256
(2S)-2-Hexylsulfanyl-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide,1TMS,isomer #1	CCCCCCCCC(SCCCCCC)C(=O)N(C1=C(SC)C=C(C)N=C1SC)[Si](C)(C)C	4131.9	Standard polar	33892256
(2S)-2-Hexylsulfanyl-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide,1TBDMS,isomer #1	CCCCCCCCC(SCCCCCC)C(=O)N(C1=C(SC)C=C(C)N=C1SC)[Si](C)(C)C(C)(C)C	3632.4	Semi standard non polar	33892256
(2S)-2-Hexylsulfanyl-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide,1TBDMS,isomer #1	CCCCCCCCC(SCCCCCC)C(=O)N(C1=C(SC)C=C(C)N=C1SC)[Si](C)(C)C(C)(C)C	3238.2	Standard non polar	33892256
(2S)-2-Hexylsulfanyl-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide,1TBDMS,isomer #1	CCCCCCCCC(SCCCCCC)C(=O)N(C1=C(SC)C=C(C)N=C1SC)[Si](C)(C)C(C)(C)C	4162.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Hexylsulfanyl-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udm-9445500000-3453d8aba8881a46398c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Hexylsulfanyl-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - (2S)-2-Hexylsulfanyl-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide 10V, Positive-QTOF	splash10-00di-0001900000-372a616e0fa19a4e631b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Hexylsulfanyl-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide 20V, Positive-QTOF	splash10-0fkl-9105400000-48f3566500bde3c01dda	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Hexylsulfanyl-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide 40V, Positive-QTOF	splash10-0apl-9000000000-d6d9032c9734e43c84c9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Hexylsulfanyl-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide 10V, Negative-QTOF	splash10-014i-0000900000-8189d2b2c6dcc6c3b5f1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Hexylsulfanyl-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide 20V, Negative-QTOF	splash10-014r-0509600000-924781e8fe7ba2632d9f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Hexylsulfanyl-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide 40V, Negative-QTOF	splash10-052r-1927000000-b74caaadfc33b4a84c68	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

10746367

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21989745

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 (2S)-2-Hexylsulfanyl-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide (HMDB0249954)

MOL for HMDB0249954 ((2S)-2-Hexylsulfanyl-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide)

3D MOL for HMDB0249954 ((2S)-2-Hexylsulfanyl-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide)

3D SDF for HMDB0249954 ((2S)-2-Hexylsulfanyl-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide)

3D-SDF for HMDB0249954 ((2S)-2-Hexylsulfanyl-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide)

PDB for HMDB0249954 ((2S)-2-Hexylsulfanyl-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide)

3D PDB for HMDB0249954 ((2S)-2-Hexylsulfanyl-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide)

SMILES for HMDB0249954 ((2S)-2-Hexylsulfanyl-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide)

INCHI for HMDB0249954 ((2S)-2-Hexylsulfanyl-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide)

Structure for HMDB0249954 ((2S)-2-Hexylsulfanyl-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide)

3D Structure for HMDB0249954 ((2S)-2-Hexylsulfanyl-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra