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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:48:55 UTC

Update Date

2021-09-26 23:14:19 UTC

HMDB ID

HMDB0257757

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate

Description

[(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate, also known as 2-(diethylaminoethyl)thioacetoxymutilin or dynamutilin, belongs to the class of organic compounds known as pleuromutilin and derivatives. These are mutilins with a hydroxyacetate derivative attached to the C8 carbon atom of the cyclopenta[8]annulene moiety. Based on a literature review a significant number of articles have been published on [(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(2r,3s,4s,6r,7s,8r)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate 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

  Mrv1533004241523472D          

 34 36  0  0  0  0            999 V2000
   -5.7441    2.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0297    2.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3152    2.1369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3152    1.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0297    0.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6007    2.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8862    2.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1718    2.5494    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573    2.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428    2.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428    3.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284    2.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861    2.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425    2.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736    2.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160    3.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    4.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558    4.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4109    4.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323    4.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    3.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671    3.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5049    4.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573    4.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682    4.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931    4.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451    3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927    4.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255    4.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783    2.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8687    1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2333    1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481    0.8169    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
  3  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  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 18 27  1  0  0  0  0
 22 28  1  0  0  0  0
 21 29  1  0  0  0  0
 17 30  1  0  0  0  0
 16 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END

HMDB0259068
     RDKit          3D
Tiamulin
 81 83  0  0  0  0  0  0  0  0999 V2000
   -1.8601   -3.5765    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4780   -2.7377   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194   -1.6813   -1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794   -2.4251   -2.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118   -0.9401   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8358   -0.4697    0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117   -0.2553    1.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231   -1.0636    2.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656   -2.0291    2.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334   -0.7674    2.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1027    0.7302    1.6725 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865    0.5467   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4213   -0.4002   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6278    0.1124    0.1737 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1698    1.2756   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6789    1.0489   -1.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5723   -0.9241    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8539   -0.3365    1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6518    0.6647    1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798    1.6170    1.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373    0.2209    2.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204    0.2889    3.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9561    1.0851    2.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502    1.1545    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6242    1.0917   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9156    2.1729   -1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5685    2.6568   -1.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784    2.2224   -0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005    2.4609   -1.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3322    1.5412    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7719   -0.2381   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1249   -0.2161   -1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -0.7262   -1.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821   -1.3930   -3.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7896   -3.5566    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4227   -4.3376    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5437   -2.8594   -0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717   -2.8705   -3.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125   -1.7190   -3.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730   -3.2603   -2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402   -1.7027   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3311   -0.2080   -1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -1.3758    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009   -1.6334    2.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541   -0.5688    3.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    0.2123   -0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    1.5247   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1639   -1.3753    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416   -0.6143   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4276    2.0900   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0094    1.6774    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4043    1.9407   -2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2530    0.1757   -2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7844    1.0551   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1390   -1.5746    1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7777   -1.5984   -0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4442   -1.1375    1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5151    0.0515    0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6221    0.4131    1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830    1.0585    2.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3957    2.3710    2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1071    2.2021    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9941   -0.8468    1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848    1.3179    3.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398   -0.3023    4.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594   -0.2051    3.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6852    0.5946    2.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7390    2.0934    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1991    2.1147    0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4180    0.3595    0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5173    1.8489   -2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4686    2.9722   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572    3.7854   -1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230    2.3853   -2.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654    2.4419    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9550   -0.9717   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7895    0.5457   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9110   -0.0641   -2.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6364   -1.1954   -1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    0.0605   -2.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0625   -2.0253   -2.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 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
 14 17  1  0
 17 18  1  0
  6 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 25 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33  3  1  0
 30 19  1  0
 30 25  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  4 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
 10 44  1  0
 10 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 30 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  0
 34 81  1  0
M  END

  Mrv1533004241523472D          

 34 36  0  0  0  0            999 V2000
   -5.7441    2.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0297    2.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3152    2.1369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3152    1.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0297    0.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6007    2.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8862    2.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1718    2.5494    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573    2.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428    2.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428    3.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284    2.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861    2.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425    2.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736    2.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160    3.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    4.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558    4.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4109    4.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323    4.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    3.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671    3.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5049    4.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573    4.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682    4.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931    4.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451    3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927    4.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255    4.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783    2.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8687    1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2333    1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481    0.8169    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
  3  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  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 18 27  1  0  0  0  0
 22 28  1  0  0  0  0
 21 29  1  0  0  0  0
 17 30  1  0  0  0  0
 16 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257757

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)CCSCC(=O)OC1CC(C)(C=C)C(O)C(C)C23CCC(=O)C2C1(C)C(C)CC3

> <INCHI_IDENTIFIER>
InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3

> <INCHI_KEY>
UURAUHCOJAIIRQ-UHFFFAOYSA-N

> <FORMULA>
C28H47NO4S

> <MOLECULAR_WEIGHT>
493.75

> <EXACT_MASS>
493.322580171

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
56.859212277030295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0¹,⁸]tetradecan-6-yl 2-{[2-(diethylamino)ethyl]sulfanyl}acetate

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
4.501427563000002

> <ALOGPS_LOGS>
-5.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.23528586908002

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.425536030670077

> <JCHEM_PKA_STRONGEST_BASIC>
9.507497628279337

> <JCHEM_POLAR_SURFACE_AREA>
66.84

> <JCHEM_REFRACTIVITY>
140.7401

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0¹,⁸]tetradecan-6-yl 2-{[2-(diethylamino)ethyl]sulfanyl}acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259068
     RDKit          3D
Tiamulin
 81 83  0  0  0  0  0  0  0  0999 V2000
   -1.8601   -3.5765    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4780   -2.7377   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194   -1.6813   -1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794   -2.4251   -2.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118   -0.9401   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8358   -0.4697    0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117   -0.2553    1.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231   -1.0636    2.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656   -2.0291    2.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334   -0.7674    2.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1027    0.7302    1.6725 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865    0.5467   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4213   -0.4002   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6278    0.1124    0.1737 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1698    1.2756   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6789    1.0489   -1.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5723   -0.9241    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8539   -0.3365    1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6518    0.6647    1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798    1.6170    1.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373    0.2209    2.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204    0.2889    3.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9561    1.0851    2.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502    1.1545    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6242    1.0917   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9156    2.1729   -1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5685    2.6568   -1.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784    2.2224   -0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005    2.4609   -1.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3322    1.5412    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7719   -0.2381   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1249   -0.2161   -1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -0.7262   -1.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821   -1.3930   -3.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7896   -3.5566    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4227   -4.3376    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5437   -2.8594   -0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717   -2.8705   -3.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125   -1.7190   -3.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730   -3.2603   -2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402   -1.7027   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3311   -0.2080   -1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -1.3758    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009   -1.6334    2.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541   -0.5688    3.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    0.2123   -0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    1.5247   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1639   -1.3753    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416   -0.6143   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4276    2.0900   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0094    1.6774    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4043    1.9407   -2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2530    0.1757   -2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7844    1.0551   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1390   -1.5746    1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7777   -1.5984   -0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4442   -1.1375    1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5151    0.0515    0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6221    0.4131    1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830    1.0585    2.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3957    2.3710    2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1071    2.2021    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9941   -0.8468    1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848    1.3179    3.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398   -0.3023    4.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594   -0.2051    3.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6852    0.5946    2.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7390    2.0934    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1991    2.1147    0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4180    0.3595    0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5173    1.8489   -2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4686    2.9722   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572    3.7854   -1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230    2.3853   -2.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654    2.4419    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9550   -0.9717   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7895    0.5457   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9110   -0.0641   -2.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6364   -1.1954   -1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    0.0605   -2.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0625   -2.0253   -2.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 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
 14 17  1  0
 17 18  1  0
  6 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 25 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33  3  1  0
 30 19  1  0
 30 25  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  4 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
 10 44  1  0
 10 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 30 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  0
 34 81  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0     -10.722   3.989   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.389   4.759   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -8.055   3.989   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -8.055   2.449   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.389   1.679   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.721   4.759   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.388   3.989   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      -4.054   4.759   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0      -2.720   3.989   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.387   4.759   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.387   6.299   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.053   3.989   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.281   4.759   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.506   3.734   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.066   3.919   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.991   5.188   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.697   6.759   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.434   7.789   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.344   9.202   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.767   9.249   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.247   7.795   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.000   6.364   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.179   6.897   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.942   7.816   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.294   8.734   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.434   9.275   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.974   9.259   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.457   5.867   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.293   7.793   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.021   7.544   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.493   4.849   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.355   3.077   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.169   2.383   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.890   1.525   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   32   33                                             
CONECT   16   15   17   31                                                  
CONECT   17   16   18   30                                                  
CONECT   18   17   19   23   27                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   13   23   28                                             
CONECT   23   22   18   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   18                                                       
CONECT   28   22                                                            
CONECT   29   21                                                            
CONECT   30   17                                                            
CONECT   31   16                                                            
CONECT   32   15                                                            
CONECT   33   15   34                                                       
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0259068
HETATM    1  C1  UNL     1      -1.860  -3.576   0.201  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.478  -2.738  -0.612  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.819  -1.681  -1.363  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.179  -2.425  -2.569  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.712  -0.940  -0.711  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.836  -0.470   0.670  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.512  -0.255   1.129  1.00  0.00           O  
HETATM    8  C7  UNL     1       1.123  -1.064   2.059  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.466  -2.029   2.512  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.533  -0.767   2.493  1.00  0.00           C  
HETATM   11  S1  UNL     1       3.103   0.730   1.672  1.00  0.00           S  
HETATM   12  C9  UNL     1       3.286   0.547  -0.108  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.421  -0.400  -0.378  1.00  0.00           C  
HETATM   14  N1  UNL     1       5.628   0.112   0.174  1.00  0.00           N  
HETATM   15  C11 UNL     1       6.170   1.276  -0.440  1.00  0.00           C  
HETATM   16  C12 UNL     1       6.679   1.049  -1.848  1.00  0.00           C  
HETATM   17  C13 UNL     1       6.572  -0.924   0.446  1.00  0.00           C  
HETATM   18  C14 UNL     1       7.854  -0.337   1.026  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.652   0.665   1.072  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.780   1.617   1.933  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.737   0.221   2.070  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.220   0.289   3.514  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.956   1.085   2.020  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.650   1.155   0.702  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.624   1.092  -0.446  1.00  0.00           C  
HETATM   26  C22 UNL     1      -3.916   2.173  -1.468  1.00  0.00           C  
HETATM   27  C23 UNL     1      -2.568   2.657  -1.954  1.00  0.00           C  
HETATM   28  C24 UNL     1      -1.578   2.222  -0.931  1.00  0.00           C  
HETATM   29  O3  UNL     1      -0.400   2.461  -1.073  1.00  0.00           O  
HETATM   30  C25 UNL     1      -2.332   1.541   0.113  1.00  0.00           C  
HETATM   31  C26 UNL     1      -3.772  -0.238  -1.048  1.00  0.00           C  
HETATM   32  C27 UNL     1      -5.125  -0.216  -1.794  1.00  0.00           C  
HETATM   33  C28 UNL     1      -2.770  -0.726  -2.000  1.00  0.00           C  
HETATM   34  O4  UNL     1      -3.382  -1.393  -3.094  1.00  0.00           O  
HETATM   35  H1  UNL     1      -0.790  -3.557   0.387  1.00  0.00           H  
HETATM   36  H2  UNL     1      -2.423  -4.338   0.730  1.00  0.00           H  
HETATM   37  H3  UNL     1      -3.544  -2.859  -0.724  1.00  0.00           H  
HETATM   38  H4  UNL     1      -2.072  -2.871  -3.091  1.00  0.00           H  
HETATM   39  H5  UNL     1      -0.713  -1.719  -3.253  1.00  0.00           H  
HETATM   40  H6  UNL     1      -0.573  -3.260  -2.220  1.00  0.00           H  
HETATM   41  H7  UNL     1       0.140  -1.703  -0.686  1.00  0.00           H  
HETATM   42  H8  UNL     1      -0.331  -0.208  -1.454  1.00  0.00           H  
HETATM   43  H9  UNL     1      -1.153  -1.376   1.273  1.00  0.00           H  
HETATM   44  H10 UNL     1       3.201  -1.633   2.259  1.00  0.00           H  
HETATM   45  H11 UNL     1       2.554  -0.569   3.583  1.00  0.00           H  
HETATM   46  H12 UNL     1       2.339   0.212  -0.598  1.00  0.00           H  
HETATM   47  H13 UNL     1       3.525   1.525  -0.542  1.00  0.00           H  
HETATM   48  H14 UNL     1       4.164  -1.375   0.106  1.00  0.00           H  
HETATM   49  H15 UNL     1       4.542  -0.614  -1.467  1.00  0.00           H  
HETATM   50  H16 UNL     1       5.428   2.090  -0.455  1.00  0.00           H  
HETATM   51  H17 UNL     1       7.009   1.677   0.205  1.00  0.00           H  
HETATM   52  H18 UNL     1       6.404   1.941  -2.487  1.00  0.00           H  
HETATM   53  H19 UNL     1       6.253   0.176  -2.336  1.00  0.00           H  
HETATM   54  H20 UNL     1       7.784   1.055  -1.810  1.00  0.00           H  
HETATM   55  H21 UNL     1       6.139  -1.575   1.258  1.00  0.00           H  
HETATM   56  H22 UNL     1       6.778  -1.598  -0.389  1.00  0.00           H  
HETATM   57  H23 UNL     1       8.444  -1.137   1.541  1.00  0.00           H  
HETATM   58  H24 UNL     1       8.515   0.051   0.234  1.00  0.00           H  
HETATM   59  H25 UNL     1       7.622   0.413   1.801  1.00  0.00           H  
HETATM   60  H26 UNL     1      -0.083   1.059   2.569  1.00  0.00           H  
HETATM   61  H27 UNL     1      -1.396   2.371   2.430  1.00  0.00           H  
HETATM   62  H28 UNL     1      -0.107   2.202   1.235  1.00  0.00           H  
HETATM   63  H29 UNL     1      -2.994  -0.847   1.936  1.00  0.00           H  
HETATM   64  H30 UNL     1      -2.285   1.318   3.924  1.00  0.00           H  
HETATM   65  H31 UNL     1      -2.940  -0.302   4.154  1.00  0.00           H  
HETATM   66  H32 UNL     1      -1.259  -0.205   3.639  1.00  0.00           H  
HETATM   67  H33 UNL     1      -4.685   0.595   2.734  1.00  0.00           H  
HETATM   68  H34 UNL     1      -3.739   2.093   2.433  1.00  0.00           H  
HETATM   69  H35 UNL     1      -5.199   2.115   0.594  1.00  0.00           H  
HETATM   70  H36 UNL     1      -5.418   0.359   0.609  1.00  0.00           H  
HETATM   71  H37 UNL     1      -4.517   1.849  -2.311  1.00  0.00           H  
HETATM   72  H38 UNL     1      -4.469   2.972  -0.894  1.00  0.00           H  
HETATM   73  H39 UNL     1      -2.657   3.785  -1.967  1.00  0.00           H  
HETATM   74  H40 UNL     1      -2.323   2.385  -2.979  1.00  0.00           H  
HETATM   75  H41 UNL     1      -2.665   2.442   0.757  1.00  0.00           H  
HETATM   76  H42 UNL     1      -3.955  -0.972  -0.233  1.00  0.00           H  
HETATM   77  H43 UNL     1      -5.790   0.546  -1.389  1.00  0.00           H  
HETATM   78  H44 UNL     1      -4.911  -0.064  -2.888  1.00  0.00           H  
HETATM   79  H45 UNL     1      -5.636  -1.195  -1.719  1.00  0.00           H  
HETATM   80  H46 UNL     1      -2.153   0.060  -2.486  1.00  0.00           H  
HETATM   81  H47 UNL     1      -4.063  -2.025  -2.804  1.00  0.00           H  
CONECT    1    2    2   35   36
CONECT    2    3   37
CONECT    3    4    5   33
CONECT    4   38   39   40
CONECT    5    6   41   42
CONECT    6    7   19   43
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   44   45
CONECT   11   12
CONECT   12   13   46   47
CONECT   13   14   48   49
CONECT   14   15   17
CONECT   15   16   50   51
CONECT   16   52   53   54
CONECT   17   18   55   56
CONECT   18   57   58   59
CONECT   19   20   21   30
CONECT   20   60   61   62
CONECT   21   22   23   63
CONECT   22   64   65   66
CONECT   23   24   67   68
CONECT   24   25   69   70
CONECT   25   26   30   31
CONECT   26   27   71   72
CONECT   27   28   73   74
CONECT   28   29   29   30
CONECT   30   75
CONECT   31   32   33   76
CONECT   32   77   78   79
CONECT   33   34   80
CONECT   34   81
END

HMDB0259068
     RDKit          3D
Tiamulin
 81 83  0  0  0  0  0  0  0  0999 V2000
   -1.8601   -3.5765    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4780   -2.7377   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194   -1.6813   -1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794   -2.4251   -2.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118   -0.9401   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8358   -0.4697    0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117   -0.2553    1.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231   -1.0636    2.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656   -2.0291    2.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334   -0.7674    2.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1027    0.7302    1.6725 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865    0.5467   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4213   -0.4002   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6278    0.1124    0.1737 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1698    1.2756   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6789    1.0489   -1.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5723   -0.9241    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8539   -0.3365    1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6518    0.6647    1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798    1.6170    1.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373    0.2209    2.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204    0.2889    3.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9561    1.0851    2.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502    1.1545    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6242    1.0917   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9156    2.1729   -1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5685    2.6568   -1.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784    2.2224   -0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005    2.4609   -1.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3322    1.5412    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7719   -0.2381   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1249   -0.2161   -1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -0.7262   -1.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821   -1.3930   -3.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7896   -3.5566    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4227   -4.3376    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5437   -2.8594   -0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717   -2.8705   -3.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125   -1.7190   -3.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730   -3.2603   -2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402   -1.7027   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3311   -0.2080   -1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -1.3758    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009   -1.6334    2.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541   -0.5688    3.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    0.2123   -0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    1.5247   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1639   -1.3753    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416   -0.6143   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4276    2.0900   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0094    1.6774    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4043    1.9407   -2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2530    0.1757   -2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7844    1.0551   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1390   -1.5746    1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7777   -1.5984   -0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4442   -1.1375    1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5151    0.0515    0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6221    0.4131    1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830    1.0585    2.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3957    2.3710    2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1071    2.2021    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9941   -0.8468    1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848    1.3179    3.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398   -0.3023    4.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594   -0.2051    3.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6852    0.5946    2.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7390    2.0934    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1991    2.1147    0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4180    0.3595    0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5173    1.8489   -2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4686    2.9722   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572    3.7854   -1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230    2.3853   -2.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654    2.4419    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9550   -0.9717   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7895    0.5457   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9110   -0.0641   -2.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6364   -1.1954   -1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    0.0605   -2.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0625   -2.0253   -2.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 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
 14 17  1  0
 17 18  1  0
  6 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 25 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33  3  1  0
 30 19  1  0
 30 25  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  4 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
 10 44  1  0
 10 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 30 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  0
 34 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetic acid	Generator
[(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulphanyl]acetate	Generator
[(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulphanyl]acetic acid	Generator
4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0,]tetradecan-6-yl 2-{[2-(diethylamino)ethyl]sulfanyl}acetic acid	HMDB
4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0,]tetradecan-6-yl 2-{[2-(diethylamino)ethyl]sulphanyl}acetate	HMDB
4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0,]tetradecan-6-yl 2-{[2-(diethylamino)ethyl]sulphanyl}acetic acid	HMDB
2-(Diethylaminoethyl)thioacetoxymutilin	HMDB
Dynamutilin	HMDB
Tiamulin fumarate	HMDB
Tiamutin	HMDB
Tiamulin hydrochloride	HMDB
Tiamulin fumarate (1:1), (3as-(3aalpha,4beta,5alpha,6alpha,8beta,9alpha,9abeta,10S*))-isomer	HMDB

Chemical Formula

C₂₈H₄₇NO₄S

Average Molecular Weight

493.75

Monoisotopic Molecular Weight

493.322580171

IUPAC Name

4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0¹,⁸]tetradecan-6-yl 2-{[2-(diethylamino)ethyl]sulfanyl}acetate

Traditional Name

4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0¹,⁸]tetradecan-6-yl 2-{[2-(diethylamino)ethyl]sulfanyl}acetate

CAS Registry Number

Not Available

SMILES

CCN(CC)CCSCC(=O)OC1CC(C)(C=C)C(O)C(C)C23CCC(=O)C2C1(C)C(C)CC3

InChI Identifier

InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3

InChI Key

UURAUHCOJAIIRQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pleuromutilin and derivatives. These are mutilins with a hydroxyacetate derivative attached to the C8 carbon atom of the cyclopenta[8]annulene moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Pleuromutilin and derivatives

Alternative Parents

Substituents

Pleuromutilin
Amino acid or derivatives
Carboxylic acid ester
Ketone
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Dialkylthioether
Sulfenyl compound
Monocarboxylic acid or derivatives
Thioether
Carboxylic acid derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Amine
Organopnictogen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	4.47	ALOGPS
logP	4.5	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	14.43	ChemAxon
pKa (Strongest Basic)	9.51	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.84 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	140.74 m³·mol⁻¹	ChemAxon
Polarizability	56.86 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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-2H]-	255.302	30932474
DeepCCS	[M+Na]+	231.097	30932474
AllCCS	[M+H]+	219.0	32859911
AllCCS	[M+H-H2O]+	217.6	32859911
AllCCS	[M+NH4]+	220.3	32859911
AllCCS	[M+Na]+	220.7	32859911
AllCCS	[M-H]-	206.1	32859911
AllCCS	[M+Na-2H]-	208.4	32859911
AllCCS	[M+HCOO]-	211.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate	CCN(CC)CCSCC(=O)OC1CC(C)(C=C)C(O)C(C)C23CCC(=O)C2C1(C)C(C)CC3	3467.9	Semi standard non polar	33892256
[(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate	CCN(CC)CCSCC(=O)OC1CC(C)(C=C)C(O)C(C)C23CCC(=O)C2C1(C)C(C)CC3	3468.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate,1TMS,isomer #2	C=CC1(C)CC(OC(=O)CSCCN(CC)CC)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O	3371.7	Semi standard non polar	33892256
[(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate,1TMS,isomer #2	C=CC1(C)CC(OC(=O)CSCCN(CC)CC)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O	3297.1	Standard non polar	33892256
[(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate,1TMS,isomer #2	C=CC1(C)CC(OC(=O)CSCCN(CC)CC)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O	4006.9	Standard polar	33892256
[(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate,2TMS,isomer #1	C=CC1(C)CC(OC(=O)CSCCN(CC)CC)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C	3339.4	Semi standard non polar	33892256
[(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate,2TMS,isomer #1	C=CC1(C)CC(OC(=O)CSCCN(CC)CC)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C	3318.7	Standard non polar	33892256
[(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate,2TMS,isomer #1	C=CC1(C)CC(OC(=O)CSCCN(CC)CC)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C	3798.4	Standard polar	33892256
[(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate,2TMS,isomer #2	C=CC1(C)CC(OC(=O)CSCCN(CC)CC)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O[Si](C)(C)C	3416.1	Semi standard non polar	33892256
[(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate,2TMS,isomer #2	C=CC1(C)CC(OC(=O)CSCCN(CC)CC)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O[Si](C)(C)C	3237.7	Standard non polar	33892256
[(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate,2TMS,isomer #2	C=CC1(C)CC(OC(=O)CSCCN(CC)CC)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O[Si](C)(C)C	3764.6	Standard polar	33892256
[(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate,1TBDMS,isomer #3	C=CC1(C)CC(OC(=O)CSCCN(CC)CC)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C(C)(C)C)C32)C(C)C1O	3723.3	Semi standard non polar	33892256
[(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate,1TBDMS,isomer #3	C=CC1(C)CC(OC(=O)CSCCN(CC)CC)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C(C)(C)C)C32)C(C)C1O	3359.1	Standard non polar	33892256
[(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate,1TBDMS,isomer #3	C=CC1(C)CC(OC(=O)CSCCN(CC)CC)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C(C)(C)C)C32)C(C)C1O	4087.5	Standard polar	33892256
[(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate,2TBDMS,isomer #1	C=CC1(C)CC(OC(=O)CSCCN(CC)CC)C2(C)C3=C(O[Si](C)(C)C(C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C(C)(C)C	3833.7	Semi standard non polar	33892256
[(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate,2TBDMS,isomer #1	C=CC1(C)CC(OC(=O)CSCCN(CC)CC)C2(C)C3=C(O[Si](C)(C)C(C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C(C)(C)C	3696.0	Standard non polar	33892256
[(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate,2TBDMS,isomer #1	C=CC1(C)CC(OC(=O)CSCCN(CC)CC)C2(C)C3=C(O[Si](C)(C)C(C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C(C)(C)C	3978.7	Standard polar	33892256
[(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate,2TBDMS,isomer #2	C=CC1(C)CC(OC(=O)CSCCN(CC)CC)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C(C)(C)C)C32)C(C)C1O[Si](C)(C)C(C)(C)C	3913.5	Semi standard non polar	33892256
[(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate,2TBDMS,isomer #2	C=CC1(C)CC(OC(=O)CSCCN(CC)CC)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C(C)(C)C)C32)C(C)C1O[Si](C)(C)C(C)(C)C	3528.3	Standard non polar	33892256
[(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate,2TBDMS,isomer #2	C=CC1(C)CC(OC(=O)CSCCN(CC)CC)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C(C)(C)C)C32)C(C)C1O[Si](C)(C)C(C)(C)C	3937.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-9602500000-bf18fb774b3b020ec18b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3712921

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4517617

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 [(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate (HMDB0257757)

MOL for HMDB0257757 ([(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate)

3D MOL for HMDB0257757 ([(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate)

3D SDF for HMDB0257757 ([(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate)

3D-SDF for HMDB0257757 ([(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate)

PDB for HMDB0257757 ([(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate)

3D PDB for HMDB0257757 ([(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate)

SMILES for HMDB0257757 ([(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate)

INCHI for HMDB0257757 ([(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate)

Structure for HMDB0257757 ([(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate)

3D Structure for HMDB0257757 ([(2R,3S,4S,6R,7S,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra