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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:36:08 UTC

Update Date

2021-09-26 23:17:29 UTC

HMDB ID

HMDB0259752

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Valnemulin

Description

Valnemulin, also known as econor, 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 Valnemulin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Valnemulin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Valnemulin 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


  Mrv1652309122100362D          

 39 41  0  0  0  0            999 V2000
    0.5905    1.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8332    0.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5683   -0.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804   -1.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -1.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778   -0.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307    0.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262    0.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121   -0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017    0.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708    0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628   -0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735   -1.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192   -1.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3940   -2.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1053   -1.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629   -0.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4890    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419    1.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264    1.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975    2.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1398    1.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243    1.2617    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5377    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0894    1.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1511    0.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9356    0.4136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5490   -0.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3779   -0.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3334    0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7758   -1.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5045    0.9244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187    1.1996    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  2  0  0  0  0
  8 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 34 38  1  0  0  0  0
 11 39  1  0  0  0  0
M  END

HMDB0259752
     RDKit          3D
Valnemulin
 91 93  0  0  0  0  0  0  0  0999 V2000
   -3.0660   -4.3739    1.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805   -3.5259    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759   -2.0588    0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4545   -1.8110    2.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656   -1.4355   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2485   -0.0034   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8990    0.1755   -0.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1281    0.5427    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006    0.7110    1.6175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219    0.7178   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5505    1.1899    1.3357 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733    1.4375    0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3254    2.6365   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544    1.7474    2.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7441    0.2053    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1152    0.3350   -0.3405 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7256   -0.7331   -1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725   -1.7787   -1.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1343   -0.6351   -1.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5159   -1.8508   -2.1658 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0474   -0.2524   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4594   -0.1567   -0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9156   -1.1897    0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0781    0.9970   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846    2.2661   -0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047    0.8579   -2.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7984   -0.2071   -2.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9588    0.7232   -2.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9264    1.0771   -1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4700    0.6567    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4224    1.4522    0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9597    2.8804    0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6338    2.7792    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1869    3.7734   -0.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2203    1.3526    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7487   -0.7309    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4450   -0.9610    1.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8610   -1.8443    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6645   -3.0105    0.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556   -5.4317    1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838   -4.0749    2.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2384   -3.9386   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408   -2.1740    2.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763   -2.4204    2.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4482   -0.7497    2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439   -1.8793    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4295   -1.9661   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254    0.2719    1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954    1.5092   -0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267   -0.2222   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7642    3.4543    0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657    2.3974   -0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3795    2.9464   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1653    1.9936    1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6393   -0.6883    0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6755    1.1899   -0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7057   -2.5243   -2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7248    0.7672   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4327   -0.0460   -1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0553   -1.0466   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354    0.7689   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8036   -0.9911    1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9409   -2.2350    0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255    2.0314   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3094    1.1580    2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7009    3.4373    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8324    3.3709    1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826    1.2835    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6555   -0.9685   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6439   -2.0736    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4616   -0.4936    1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8407   -0.7363    2.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6667   -1.8972   -1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2674   -3.7533   -0.2417 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
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 11 12  1  0
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 17 18  2  0
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  6 24  1  0
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 38  3  1  0
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 35 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  0
 39 91  1  0
M  END


  Mrv1652309122100362D          

 39 41  0  0  0  0            999 V2000
    0.5905    1.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8332    0.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5683   -0.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804   -1.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -1.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778   -0.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307    0.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262    0.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121   -0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017    0.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708    0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628   -0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735   -1.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192   -1.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9367   -2.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940   -2.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1053   -1.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629   -0.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4890    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419    1.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264    1.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975    2.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1398    1.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243    1.2617    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5377    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0894    1.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1511    0.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9356    0.4136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5490   -0.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3779   -0.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3334    0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9468   -0.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7313   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7758   -1.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5045    0.9244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187    1.1996    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  2  0  0  0  0
  8 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 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
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 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
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 34 38  1  0  0  0  0
 11 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259752

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(N)C(=O)NCC(C)(C)SCC(=O)OC1CC(C)(C=C)C(O)C(C)C23CCC(=O)C2C1(C)C(C)CC3

> <INCHI_IDENTIFIER>
InChI=1S/C31H52N2O5S/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37)

> <INCHI_KEY>
LLYYNOVSVPBRGV-UHFFFAOYSA-N

> <FORMULA>
C31H52N2O5S

> <MOLECULAR_WEIGHT>
564.83

> <EXACT_MASS>
564.359693956

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
63.25891817869914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0^{1,8}]tetradecan-6-yl 2-{[1-(2-amino-3-methylbutanamido)-2-methylpropan-2-yl]sulfanyl}acetate

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
3.9686627709999978

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.29828913120873

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.3630347604939

> <JCHEM_PKA_STRONGEST_BASIC>
8.514277697470646

> <JCHEM_POLAR_SURFACE_AREA>
118.71999999999998

> <JCHEM_REFRACTIVITY>
156.46800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.99e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0^{1,8}]tetradecan-6-yl {[1-(2-amino-3-methylbutanamido)-2-methylpropan-2-yl]sulfanyl}acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259752
     RDKit          3D
Valnemulin
 91 93  0  0  0  0  0  0  0  0999 V2000
   -3.0660   -4.3739    1.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805   -3.5259    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759   -2.0588    0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4545   -1.8110    2.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656   -1.4355   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2485   -0.0034   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8990    0.1755   -0.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1281    0.5427    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006    0.7110    1.6175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219    0.7178   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5505    1.1899    1.3357 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733    1.4375    0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3254    2.6365   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544    1.7474    2.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7441    0.2053    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1152    0.3350   -0.3405 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7256   -0.7331   -1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725   -1.7787   -1.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1343   -0.6351   -1.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5159   -1.8508   -2.1658 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0474   -0.2524   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4594   -0.1567   -0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9156   -1.1897    0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0781    0.9970   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846    2.2661   -0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047    0.8579   -2.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7984   -0.2071   -2.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9588    0.7232   -2.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9264    1.0771   -1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4700    0.6567    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4224    1.4522    0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9597    2.8804    0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6338    2.7792    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1869    3.7734   -0.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2203    1.3526    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7487   -0.7309    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4450   -0.9610    1.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8610   -1.8443    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6645   -3.0105    0.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556   -5.4317    1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838   -4.0749    2.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2384   -3.9386   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408   -2.1740    2.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763   -2.4204    2.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4482   -0.7497    2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439   -1.8793    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4295   -1.9661   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254    0.2719    1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954    1.5092   -0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267   -0.2222   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7642    3.4543    0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657    2.3974   -0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3795    2.9464   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7578    2.6033    2.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1653    1.9936    1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2138    0.8725    2.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393   -0.6883    0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256    0.1308   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6755    1.1899   -0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2305    0.1870   -2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2860   -2.3581   -1.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7057   -2.5243   -2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7248    0.7672   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4327   -0.0460   -1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0553   -1.0466   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354    0.7689   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0074   -0.8833    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8036   -0.9911    1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9409   -2.2350    0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255    2.0314   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1704    2.7353    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598    2.9376   -1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021    1.8027   -2.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152   -1.1267   -3.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7944    0.1710   -3.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7559   -0.3468   -2.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2674    1.3153   -3.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2135   -0.3314   -2.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1662    2.1698   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9086    0.5729   -1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4787    1.3232    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3094    1.1580    2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7009    3.4373    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8324    3.3709    1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826    1.2835    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6555   -0.9685   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6439   -2.0736    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4616   -0.4936    1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8407   -0.7363    2.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6667   -1.8972   -1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2674   -3.7533   -0.2417 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
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
  6 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 30 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38  3  1  0
 35 24  1  0
 35 30  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  4 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
 10 49  1  0
 10 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 19 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
 23 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  0
 32 84  1  0
 35 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  0
 39 91  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       1.102   2.465   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.555   0.993   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.494   0.076   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.061  -1.420   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.577  -2.034   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.037  -2.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.519  -0.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.737   0.312   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.796   1.531   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.009  -0.556   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.177   0.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.799   0.925   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.164   0.077   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.464  -1.454   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.551  -2.719   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.956  -2.918   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.615  -4.420   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.335  -4.044   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.663  -2.420   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.957  -1.079   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.379   0.402   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.118   2.432   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.583   2.908   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.902   4.415   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.728   1.878   0.000  0.00  0.00           C+0
HETATM   26  S   UNK     0       9.192   2.355   0.000  0.00  0.00           S+0
HETATM   27  C   UNK     0      10.337   1.325   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.307   0.180   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.367   2.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.482   0.295   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      12.946   0.772   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      14.091  -0.258   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.772  -1.764   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      15.556   0.219   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.701  -0.811   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.165  -0.334   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.381  -2.317   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      15.875   1.726   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       3.208   2.239   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10   16                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    5   11                                                  
CONECT   11   10    2   12   39                                             
CONECT   12   11   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19   20                                             
CONECT   15   14   16   18                                                  
CONECT   16   15    5   17                                                  
CONECT   17   16                                                            
CONECT   18   15                                                            
CONECT   19   14                                                            
CONECT   20   14   21                                                       
CONECT   21   20                                                            
CONECT   22   12   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   38                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   34                                                            
CONECT   39   11                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

COMPND    HMDB0259752
HETATM    1  C1  UNL     1      -3.066  -4.374   1.547  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.280  -3.526   0.588  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.576  -2.059   0.734  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.455  -1.811   2.183  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.466  -1.436  -0.086  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.248  -0.003  -0.055  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.899   0.175  -0.465  1.00  0.00           O  
HETATM    8  C7  UNL     1       0.128   0.543   0.417  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.201   0.711   1.618  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.522   0.718  -0.065  1.00  0.00           C  
HETATM   11  S1  UNL     1       2.551   1.190   1.336  1.00  0.00           S  
HETATM   12  C9  UNL     1       4.273   1.437   0.825  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.325   2.636  -0.095  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.154   1.747   2.026  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.744   0.205   0.100  1.00  0.00           C  
HETATM   16  N1  UNL     1       6.115   0.335  -0.340  1.00  0.00           N  
HETATM   17  C13 UNL     1       6.726  -0.733  -1.039  1.00  0.00           C  
HETATM   18  O3  UNL     1       6.072  -1.779  -1.267  1.00  0.00           O  
HETATM   19  C14 UNL     1       8.134  -0.635  -1.509  1.00  0.00           C  
HETATM   20  N2  UNL     1       8.516  -1.851  -2.166  1.00  0.00           N  
HETATM   21  C15 UNL     1       9.047  -0.252  -0.373  1.00  0.00           C  
HETATM   22  C16 UNL     1      10.459  -0.157  -0.861  1.00  0.00           C  
HETATM   23  C17 UNL     1       8.916  -1.190   0.810  1.00  0.00           C  
HETATM   24  C18 UNL     1      -3.078   0.997  -0.704  1.00  0.00           C  
HETATM   25  C19 UNL     1      -2.185   2.266  -0.648  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.505   0.858  -2.116  1.00  0.00           C  
HETATM   27  C21 UNL     1      -2.798  -0.207  -2.929  1.00  0.00           C  
HETATM   28  C22 UNL     1      -4.959   0.723  -2.416  1.00  0.00           C  
HETATM   29  C23 UNL     1      -5.926   1.077  -1.365  1.00  0.00           C  
HETATM   30  C24 UNL     1      -5.470   0.657   0.047  1.00  0.00           C  
HETATM   31  C25 UNL     1      -6.422   1.452   0.973  1.00  0.00           C  
HETATM   32  C26 UNL     1      -5.960   2.880   0.871  1.00  0.00           C  
HETATM   33  C27 UNL     1      -4.634   2.779   0.151  1.00  0.00           C  
HETATM   34  O4  UNL     1      -4.187   3.773  -0.332  1.00  0.00           O  
HETATM   35  C28 UNL     1      -4.220   1.353   0.254  1.00  0.00           C  
HETATM   36  C29 UNL     1      -5.749  -0.731   0.343  1.00  0.00           C  
HETATM   37  C30 UNL     1      -6.445  -0.961   1.701  1.00  0.00           C  
HETATM   38  C31 UNL     1      -4.861  -1.844   0.076  1.00  0.00           C  
HETATM   39  O5  UNL     1      -5.665  -3.010   0.275  1.00  0.00           O  
HETATM   40  H1  UNL     1      -2.856  -5.432   1.380  1.00  0.00           H  
HETATM   41  H2  UNL     1      -3.084  -4.075   2.581  1.00  0.00           H  
HETATM   42  H3  UNL     1      -3.238  -3.939  -0.443  1.00  0.00           H  
HETATM   43  H4  UNL     1      -2.441  -2.174   2.507  1.00  0.00           H  
HETATM   44  H5  UNL     1      -4.176  -2.420   2.761  1.00  0.00           H  
HETATM   45  H6  UNL     1      -3.448  -0.750   2.489  1.00  0.00           H  
HETATM   46  H7  UNL     1      -1.544  -1.879   0.433  1.00  0.00           H  
HETATM   47  H8  UNL     1      -2.429  -1.966  -1.055  1.00  0.00           H  
HETATM   48  H9  UNL     1      -2.225   0.272   1.054  1.00  0.00           H  
HETATM   49  H10 UNL     1       1.595   1.509  -0.848  1.00  0.00           H  
HETATM   50  H11 UNL     1       1.927  -0.222  -0.501  1.00  0.00           H  
HETATM   51  H12 UNL     1       3.764   3.454   0.437  1.00  0.00           H  
HETATM   52  H13 UNL     1       3.766   2.397  -0.999  1.00  0.00           H  
HETATM   53  H14 UNL     1       5.380   2.946  -0.291  1.00  0.00           H  
HETATM   54  H15 UNL     1       4.758   2.603   2.577  1.00  0.00           H  
HETATM   55  H16 UNL     1       6.165   1.994   1.638  1.00  0.00           H  
HETATM   56  H17 UNL     1       5.214   0.873   2.713  1.00  0.00           H  
HETATM   57  H18 UNL     1       4.639  -0.688   0.734  1.00  0.00           H  
HETATM   58  H19 UNL     1       4.126   0.131  -0.830  1.00  0.00           H  
HETATM   59  H20 UNL     1       6.675   1.190  -0.164  1.00  0.00           H  
HETATM   60  H21 UNL     1       8.230   0.187  -2.270  1.00  0.00           H  
HETATM   61  H22 UNL     1       9.286  -2.358  -1.652  1.00  0.00           H  
HETATM   62  H23 UNL     1       7.706  -2.524  -2.189  1.00  0.00           H  
HETATM   63  H24 UNL     1       8.725   0.767  -0.025  1.00  0.00           H  
HETATM   64  H25 UNL     1      10.433  -0.046  -1.978  1.00  0.00           H  
HETATM   65  H26 UNL     1      11.055  -1.047  -0.555  1.00  0.00           H  
HETATM   66  H27 UNL     1      10.935   0.769  -0.452  1.00  0.00           H  
HETATM   67  H28 UNL     1       8.007  -0.883   1.362  1.00  0.00           H  
HETATM   68  H29 UNL     1       9.804  -0.991   1.470  1.00  0.00           H  
HETATM   69  H30 UNL     1       8.941  -2.235   0.506  1.00  0.00           H  
HETATM   70  H31 UNL     1      -1.125   2.031  -0.919  1.00  0.00           H  
HETATM   71  H32 UNL     1      -2.170   2.735   0.321  1.00  0.00           H  
HETATM   72  H33 UNL     1      -2.460   2.938  -1.515  1.00  0.00           H  
HETATM   73  H34 UNL     1      -3.202   1.803  -2.678  1.00  0.00           H  
HETATM   74  H35 UNL     1      -3.415  -1.127  -3.022  1.00  0.00           H  
HETATM   75  H36 UNL     1      -2.794   0.171  -3.998  1.00  0.00           H  
HETATM   76  H37 UNL     1      -1.756  -0.347  -2.676  1.00  0.00           H  
HETATM   77  H38 UNL     1      -5.267   1.315  -3.335  1.00  0.00           H  
HETATM   78  H39 UNL     1      -5.213  -0.331  -2.752  1.00  0.00           H  
HETATM   79  H40 UNL     1      -6.166   2.170  -1.336  1.00  0.00           H  
HETATM   80  H41 UNL     1      -6.909   0.573  -1.492  1.00  0.00           H  
HETATM   81  H42 UNL     1      -7.479   1.323   0.599  1.00  0.00           H  
HETATM   82  H43 UNL     1      -6.309   1.158   2.023  1.00  0.00           H  
HETATM   83  H44 UNL     1      -6.701   3.437   0.296  1.00  0.00           H  
HETATM   84  H45 UNL     1      -5.832   3.371   1.856  1.00  0.00           H  
HETATM   85  H46 UNL     1      -3.783   1.283   1.286  1.00  0.00           H  
HETATM   86  H47 UNL     1      -6.656  -0.968  -0.335  1.00  0.00           H  
HETATM   87  H48 UNL     1      -6.644  -2.074   1.706  1.00  0.00           H  
HETATM   88  H49 UNL     1      -7.462  -0.494   1.708  1.00  0.00           H  
HETATM   89  H50 UNL     1      -5.841  -0.736   2.559  1.00  0.00           H  
HETATM   90  H51 UNL     1      -4.667  -1.897  -1.041  1.00  0.00           H  
HETATM   91  H52 UNL     1      -5.267  -3.753  -0.242  1.00  0.00           H  
CONECT    1    2    2   40   41
CONECT    2    3   42
CONECT    3    4    5   38
CONECT    4   43   44   45
CONECT    5    6   46   47
CONECT    6    7   24   48
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   49   50
CONECT   11   12
CONECT   12   13   14   15
CONECT   13   51   52   53
CONECT   14   54   55   56
CONECT   15   16   57   58
CONECT   16   17   59
CONECT   17   18   18   19
CONECT   19   20   21   60
CONECT   20   61   62
CONECT   21   22   23   63
CONECT   22   64   65   66
CONECT   23   67   68   69
CONECT   24   25   26   35
CONECT   25   70   71   72
CONECT   26   27   28   73
CONECT   27   74   75   76
CONECT   28   29   77   78
CONECT   29   30   79   80
CONECT   30   31   35   36
CONECT   31   32   81   82
CONECT   32   33   83   84
CONECT   33   34   34   35
CONECT   35   85
CONECT   36   37   38   86
CONECT   37   87   88   89
CONECT   38   39   90
CONECT   39   91
END

HMDB0259752
     RDKit          3D
Valnemulin
 91 93  0  0  0  0  0  0  0  0999 V2000
   -3.0660   -4.3739    1.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805   -3.5259    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759   -2.0588    0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4545   -1.8110    2.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656   -1.4355   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2485   -0.0034   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8990    0.1755   -0.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1281    0.5427    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006    0.7110    1.6175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219    0.7178   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5505    1.1899    1.3357 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733    1.4375    0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3254    2.6365   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544    1.7474    2.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7441    0.2053    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1152    0.3350   -0.3405 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7256   -0.7331   -1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725   -1.7787   -1.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1343   -0.6351   -1.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5159   -1.8508   -2.1658 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0474   -0.2524   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4594   -0.1567   -0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9156   -1.1897    0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0781    0.9970   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846    2.2661   -0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047    0.8579   -2.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7984   -0.2071   -2.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9588    0.7232   -2.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9264    1.0771   -1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4700    0.6567    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4224    1.4522    0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9597    2.8804    0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6338    2.7792    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1869    3.7734   -0.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2203    1.3526    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7487   -0.7309    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4450   -0.9610    1.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8610   -1.8443    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6645   -3.0105    0.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556   -5.4317    1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838   -4.0749    2.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2384   -3.9386   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408   -2.1740    2.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763   -2.4204    2.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4482   -0.7497    2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439   -1.8793    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4295   -1.9661   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254    0.2719    1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954    1.5092   -0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267   -0.2222   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7642    3.4543    0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657    2.3974   -0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3795    2.9464   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7578    2.6033    2.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1653    1.9936    1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2138    0.8725    2.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393   -0.6883    0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256    0.1308   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6755    1.1899   -0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2305    0.1870   -2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2860   -2.3581   -1.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7057   -2.5243   -2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7248    0.7672   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4327   -0.0460   -1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0553   -1.0466   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354    0.7689   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0074   -0.8833    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8036   -0.9911    1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9409   -2.2350    0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255    2.0314   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1704    2.7353    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598    2.9376   -1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021    1.8027   -2.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152   -1.1267   -3.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7944    0.1710   -3.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7559   -0.3468   -2.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2674    1.3153   -3.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2135   -0.3314   -2.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1662    2.1698   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9086    0.5729   -1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4787    1.3232    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3094    1.1580    2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7009    3.4373    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8324    3.3709    1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826    1.2835    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6555   -0.9685   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6439   -2.0736    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4616   -0.4936    1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8407   -0.7363    2.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6667   -1.8972   -1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2674   -3.7533   -0.2417 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
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
  6 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 30 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38  3  1  0
 35 24  1  0
 35 30  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  4 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
 10 49  1  0
 10 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 19 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
 23 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
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 27 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  0
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 37 88  1  0
 37 89  1  0
 38 90  1  0
 39 91  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Amino-N-(2-{[2-({4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0,]tetradecan-6-yl}oxy)-2-oxoethyl]sulfanyl}-2-methylpropyl)-3-methylbutanimidate	HMDB
2-Amino-N-(2-{[2-({4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0,]tetradecan-6-yl}oxy)-2-oxoethyl]sulphanyl}-2-methylpropyl)-3-methylbutanimidate	HMDB
2-Amino-N-(2-{[2-({4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0,]tetradecan-6-yl}oxy)-2-oxoethyl]sulphanyl}-2-methylpropyl)-3-methylbutanimidic acid	HMDB
Econor	HMDB

Chemical Formula

C₃₁H₅₂N₂O₅S

Average Molecular Weight

564.83

Monoisotopic Molecular Weight

564.359693956

IUPAC Name

4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0^{1,8}]tetradecan-6-yl 2-{[1-(2-amino-3-methylbutanamido)-2-methylpropan-2-yl]sulfanyl}acetate

Traditional Name

4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0^{1,8}]tetradecan-6-yl {[1-(2-amino-3-methylbutanamido)-2-methylpropan-2-yl]sulfanyl}acetate

CAS Registry Number

Not Available

SMILES

CC(C)C(N)C(=O)NCC(C)(C)SCC(=O)OC1CC(C)(C=C)C(O)C(C)C23CCC(=O)C2C1(C)C(C)CC3

InChI Identifier

InChI=1S/C31H52N2O5S/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37)

InChI Key

LLYYNOVSVPBRGV-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
Valine or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Fatty acyl
Fatty amide
N-acyl-amine
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Ketone
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Dialkylthioether
Sulfenyl compound
Monocarboxylic acid or derivatives
Thioether
Organic oxygen compound
Primary aliphatic amine
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary amine
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	4.06	ALOGPS
logP	3.97	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	14.36	ChemAxon
pKa (Strongest Basic)	8.51	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	118.72 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	156.47 m³·mol⁻¹	ChemAxon
Polarizability	63.26 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	233.727	32859911
AllCCS	[M+H-H2O]+	232.839	32859911
AllCCS	[M+Na]+	234.74	32859911
AllCCS	[M+NH4]+	234.518	32859911
AllCCS	[M-H]-	215.217	32859911
AllCCS	[M+Na-2H]-	218.477	32859911
AllCCS	[M+HCOO]-	222.185	32859911
DeepCCS	[M-2H]-	261.934	30932474
DeepCCS	[M+Na]+	237.357	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.56 minutes	32390414
Predicted by Siyang on May 30, 2022	16.3022 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.15 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3321.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	168.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	230.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	151.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	183.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	655.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	710.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	89.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1316.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	680.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1733.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	381.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	501.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	113.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	136.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Valnemulin	CC(C)C(N)C(=O)NCC(C)(C)SCC(=O)OC1CC(C)(C=C)C(O)C(C)C23CCC(=O)C2C1(C)C(C)CC3	3437.0	Standard polar	33892256
Valnemulin	CC(C)C(N)C(=O)NCC(C)(C)SCC(=O)OC1CC(C)(C=C)C(O)C(C)C23CCC(=O)C2C1(C)C(C)CC3	3439.0	Standard non polar	33892256
Valnemulin	CC(C)C(N)C(=O)NCC(C)(C)SCC(=O)OC1CC(C)(C=C)C(O)C(C)C23CCC(=O)C2C1(C)C(C)CC3	3989.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Valnemulin,2TMS,isomer #1	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N)C(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C	3747.8	Semi standard non polar	33892256
Valnemulin,2TMS,isomer #1	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N)C(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C	3716.6	Standard non polar	33892256
Valnemulin,2TMS,isomer #1	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N)C(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C	4833.0	Standard polar	33892256
Valnemulin,2TMS,isomer #10	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O	4189.7	Semi standard non polar	33892256
Valnemulin,2TMS,isomer #10	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O	3906.8	Standard non polar	33892256
Valnemulin,2TMS,isomer #10	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O	4567.0	Standard polar	33892256
Valnemulin,2TMS,isomer #2	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N)C(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O[Si](C)(C)C	3839.0	Semi standard non polar	33892256
Valnemulin,2TMS,isomer #2	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N)C(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O[Si](C)(C)C	3600.1	Standard non polar	33892256
Valnemulin,2TMS,isomer #2	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N)C(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O[Si](C)(C)C	4749.6	Standard polar	33892256
Valnemulin,2TMS,isomer #3	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N[Si](C)(C)C)C(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O[Si](C)(C)C	3929.1	Semi standard non polar	33892256
Valnemulin,2TMS,isomer #3	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N[Si](C)(C)C)C(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O[Si](C)(C)C	3779.9	Standard non polar	33892256
Valnemulin,2TMS,isomer #3	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N[Si](C)(C)C)C(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O[Si](C)(C)C	4363.3	Standard polar	33892256
Valnemulin,2TMS,isomer #4	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N)C(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O[Si](C)(C)C	3928.5	Semi standard non polar	33892256
Valnemulin,2TMS,isomer #4	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N)C(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O[Si](C)(C)C	3862.7	Standard non polar	33892256
Valnemulin,2TMS,isomer #4	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N)C(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O[Si](C)(C)C	4678.8	Standard polar	33892256
Valnemulin,2TMS,isomer #5	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N[Si](C)(C)C)C(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O	3803.5	Semi standard non polar	33892256
Valnemulin,2TMS,isomer #5	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N[Si](C)(C)C)C(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O	3776.7	Standard non polar	33892256
Valnemulin,2TMS,isomer #5	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N[Si](C)(C)C)C(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O	4593.5	Standard polar	33892256
Valnemulin,2TMS,isomer #6	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N)C(C)C)[Si](C)(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O	3811.1	Semi standard non polar	33892256
Valnemulin,2TMS,isomer #6	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N)C(C)C)[Si](C)(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O	3867.6	Standard non polar	33892256
Valnemulin,2TMS,isomer #6	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N)C(C)C)[Si](C)(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O	4897.9	Standard polar	33892256
Valnemulin,2TMS,isomer #7	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N[Si](C)(C)C)C(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O	3929.3	Semi standard non polar	33892256
Valnemulin,2TMS,isomer #7	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N[Si](C)(C)C)C(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O	3668.7	Standard non polar	33892256
Valnemulin,2TMS,isomer #7	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N[Si](C)(C)C)C(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O	4561.1	Standard polar	33892256
Valnemulin,2TMS,isomer #8	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N)C(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O	3917.2	Semi standard non polar	33892256
Valnemulin,2TMS,isomer #8	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N)C(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O	3739.7	Standard non polar	33892256
Valnemulin,2TMS,isomer #8	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N)C(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O	4832.9	Standard polar	33892256
Valnemulin,2TMS,isomer #9	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O	4048.3	Semi standard non polar	33892256
Valnemulin,2TMS,isomer #9	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O	3902.8	Standard non polar	33892256
Valnemulin,2TMS,isomer #9	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O	4499.1	Standard polar	33892256
Valnemulin,3TMS,isomer #1	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N[Si](C)(C)C)C(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C	3715.3	Semi standard non polar	33892256
Valnemulin,3TMS,isomer #1	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N[Si](C)(C)C)C(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C	3783.7	Standard non polar	33892256
Valnemulin,3TMS,isomer #1	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N[Si](C)(C)C)C(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C	4357.9	Standard polar	33892256
Valnemulin,3TMS,isomer #10	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O	4047.5	Semi standard non polar	33892256
Valnemulin,3TMS,isomer #10	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O	3811.6	Standard non polar	33892256
Valnemulin,3TMS,isomer #10	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O	4529.7	Standard polar	33892256
Valnemulin,3TMS,isomer #11	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O	4183.0	Semi standard non polar	33892256
Valnemulin,3TMS,isomer #11	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O	4043.2	Standard non polar	33892256
Valnemulin,3TMS,isomer #11	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O	4457.5	Standard polar	33892256
Valnemulin,3TMS,isomer #2	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N)C(C)C)[Si](C)(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C	3736.7	Semi standard non polar	33892256
Valnemulin,3TMS,isomer #2	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N)C(C)C)[Si](C)(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C	3853.5	Standard non polar	33892256
Valnemulin,3TMS,isomer #2	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N)C(C)C)[Si](C)(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C	4693.4	Standard polar	33892256
Valnemulin,3TMS,isomer #3	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N[Si](C)(C)C)C(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O[Si](C)(C)C	3796.7	Semi standard non polar	33892256
Valnemulin,3TMS,isomer #3	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N[Si](C)(C)C)C(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O[Si](C)(C)C	3668.1	Standard non polar	33892256
Valnemulin,3TMS,isomer #3	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N[Si](C)(C)C)C(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O[Si](C)(C)C	4327.9	Standard polar	33892256
Valnemulin,3TMS,isomer #4	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N)C(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O[Si](C)(C)C	3832.3	Semi standard non polar	33892256
Valnemulin,3TMS,isomer #4	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N)C(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O[Si](C)(C)C	3715.1	Standard non polar	33892256
Valnemulin,3TMS,isomer #4	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N)C(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O[Si](C)(C)C	4625.1	Standard polar	33892256
Valnemulin,3TMS,isomer #5	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O[Si](C)(C)C	3910.6	Semi standard non polar	33892256
Valnemulin,3TMS,isomer #5	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O[Si](C)(C)C	3908.4	Standard non polar	33892256
Valnemulin,3TMS,isomer #5	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O[Si](C)(C)C	4246.3	Standard polar	33892256
Valnemulin,3TMS,isomer #6	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O[Si](C)(C)C	4055.6	Semi standard non polar	33892256
Valnemulin,3TMS,isomer #6	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O[Si](C)(C)C	3921.8	Standard non polar	33892256
Valnemulin,3TMS,isomer #6	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O[Si](C)(C)C	4295.5	Standard polar	33892256
Valnemulin,3TMS,isomer #7	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O	3808.0	Semi standard non polar	33892256
Valnemulin,3TMS,isomer #7	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O	3904.8	Standard non polar	33892256
Valnemulin,3TMS,isomer #7	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O	4502.5	Standard polar	33892256
Valnemulin,3TMS,isomer #8	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O	3921.4	Semi standard non polar	33892256
Valnemulin,3TMS,isomer #8	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O	3933.5	Standard non polar	33892256
Valnemulin,3TMS,isomer #8	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O	4557.1	Standard polar	33892256
Valnemulin,3TMS,isomer #9	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O	3925.5	Semi standard non polar	33892256
Valnemulin,3TMS,isomer #9	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O	3775.2	Standard non polar	33892256
Valnemulin,3TMS,isomer #9	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O	4476.8	Standard polar	33892256
Valnemulin,4TMS,isomer #1	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C	3741.9	Semi standard non polar	33892256
Valnemulin,4TMS,isomer #1	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C	3899.3	Standard non polar	33892256
Valnemulin,4TMS,isomer #1	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C	4224.4	Standard polar	33892256
Valnemulin,4TMS,isomer #2	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C	3844.6	Semi standard non polar	33892256
Valnemulin,4TMS,isomer #2	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C	3915.1	Standard non polar	33892256
Valnemulin,4TMS,isomer #2	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C	4267.5	Standard polar	33892256
Valnemulin,4TMS,isomer #3	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O[Si](C)(C)C	3832.7	Semi standard non polar	33892256
Valnemulin,4TMS,isomer #3	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O[Si](C)(C)C	3756.0	Standard non polar	33892256
Valnemulin,4TMS,isomer #3	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O[Si](C)(C)C	4204.8	Standard polar	33892256
Valnemulin,4TMS,isomer #4	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O[Si](C)(C)C	3956.2	Semi standard non polar	33892256
Valnemulin,4TMS,isomer #4	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O[Si](C)(C)C	3785.1	Standard non polar	33892256
Valnemulin,4TMS,isomer #4	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O[Si](C)(C)C	4250.2	Standard polar	33892256
Valnemulin,4TMS,isomer #5	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O[Si](C)(C)C	4127.3	Semi standard non polar	33892256
Valnemulin,4TMS,isomer #5	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O[Si](C)(C)C	4041.6	Standard non polar	33892256
Valnemulin,4TMS,isomer #5	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O[Si](C)(C)C	4139.3	Standard polar	33892256
Valnemulin,4TMS,isomer #6	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O	3974.0	Semi standard non polar	33892256
Valnemulin,4TMS,isomer #6	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O	4046.7	Standard non polar	33892256
Valnemulin,4TMS,isomer #6	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2(C)C3=C(O[Si](C)(C)C)CCC3(CCC2C)C(C)C1O	4439.9	Standard polar	33892256
Valnemulin,4TMS,isomer #7	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O	4090.3	Semi standard non polar	33892256
Valnemulin,4TMS,isomer #7	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O	3915.2	Standard non polar	33892256
Valnemulin,4TMS,isomer #7	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C)C32)C(C)C1O	4421.2	Standard polar	33892256
Valnemulin,2TBDMS,isomer #1	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N)C(C)C)C2(C)C3=C(O[Si](C)(C)C(C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C(C)(C)C	4194.3	Semi standard non polar	33892256
Valnemulin,2TBDMS,isomer #1	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N)C(C)C)C2(C)C3=C(O[Si](C)(C)C(C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C(C)(C)C	4096.9	Standard non polar	33892256
Valnemulin,2TBDMS,isomer #1	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N)C(C)C)C2(C)C3=C(O[Si](C)(C)C(C)(C)C)CCC3(CCC2C)C(C)C1O[Si](C)(C)C(C)(C)C	4947.8	Standard polar	33892256
Valnemulin,2TBDMS,isomer #10	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O	4613.1	Semi standard non polar	33892256
Valnemulin,2TBDMS,isomer #10	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O	4286.8	Standard non polar	33892256
Valnemulin,2TBDMS,isomer #10	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O	4690.2	Standard polar	33892256
Valnemulin,2TBDMS,isomer #2	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N)C(C)C)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	4275.4	Semi standard non polar	33892256
Valnemulin,2TBDMS,isomer #2	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N)C(C)C)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	3912.8	Standard non polar	33892256
Valnemulin,2TBDMS,isomer #2	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N)C(C)C)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	4877.8	Standard polar	33892256
Valnemulin,2TBDMS,isomer #3	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O[Si](C)(C)C(C)(C)C	4367.5	Semi standard non polar	33892256
Valnemulin,2TBDMS,isomer #3	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O[Si](C)(C)C(C)(C)C	4167.3	Standard non polar	33892256
Valnemulin,2TBDMS,isomer #3	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O[Si](C)(C)C(C)(C)C	4523.8	Standard polar	33892256
Valnemulin,2TBDMS,isomer #4	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O[Si](C)(C)C(C)(C)C	4412.9	Semi standard non polar	33892256
Valnemulin,2TBDMS,isomer #4	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O[Si](C)(C)C(C)(C)C	4241.7	Standard non polar	33892256
Valnemulin,2TBDMS,isomer #4	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O[Si](C)(C)C(C)(C)C	4820.0	Standard polar	33892256
Valnemulin,2TBDMS,isomer #5	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)C2(C)C3=C(O[Si](C)(C)C(C)(C)C)CCC3(CCC2C)C(C)C1O	4245.2	Semi standard non polar	33892256
Valnemulin,2TBDMS,isomer #5	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)C2(C)C3=C(O[Si](C)(C)C(C)(C)C)CCC3(CCC2C)C(C)C1O	4149.1	Standard non polar	33892256
Valnemulin,2TBDMS,isomer #5	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)C2(C)C3=C(O[Si](C)(C)C(C)(C)C)CCC3(CCC2C)C(C)C1O	4736.0	Standard polar	33892256
Valnemulin,2TBDMS,isomer #6	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C)C2(C)C3=C(O[Si](C)(C)C(C)(C)C)CCC3(CCC2C)C(C)C1O	4293.6	Semi standard non polar	33892256
Valnemulin,2TBDMS,isomer #6	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C)C2(C)C3=C(O[Si](C)(C)C(C)(C)C)CCC3(CCC2C)C(C)C1O	4236.1	Standard non polar	33892256
Valnemulin,2TBDMS,isomer #6	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C)C2(C)C3=C(O[Si](C)(C)C(C)(C)C)CCC3(CCC2C)C(C)C1O	5025.0	Standard polar	33892256
Valnemulin,2TBDMS,isomer #7	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C(C)(C)C)C32)C(C)C1O	4356.8	Semi standard non polar	33892256
Valnemulin,2TBDMS,isomer #7	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C(C)(C)C)C32)C(C)C1O	3978.3	Standard non polar	33892256
Valnemulin,2TBDMS,isomer #7	C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C(C)(C)C)C32)C(C)C1O	4707.0	Standard polar	33892256
Valnemulin,2TBDMS,isomer #8	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C(C)(C)C)C32)C(C)C1O	4388.1	Semi standard non polar	33892256
Valnemulin,2TBDMS,isomer #8	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C(C)(C)C)C32)C(C)C1O	4043.5	Standard non polar	33892256
Valnemulin,2TBDMS,isomer #8	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N)C(C)C)[Si](C)(C)C(C)(C)C)C2(C)C(C)CCC3(CC=C(O[Si](C)(C)C(C)(C)C)C32)C(C)C1O	4967.8	Standard polar	33892256
Valnemulin,2TBDMS,isomer #9	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O	4525.9	Semi standard non polar	33892256
Valnemulin,2TBDMS,isomer #9	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O	4286.2	Standard non polar	33892256
Valnemulin,2TBDMS,isomer #9	C=CC1(C)CC(OC(=O)CSC(C)(C)CN(C(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O	4661.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Valnemulin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valnemulin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valnemulin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valnemulin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valnemulin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valnemulin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valnemulin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valnemulin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valnemulin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valnemulin GC-MS (TBDMS_1_5) - 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

11331486

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Valnemulin

METLIN ID

Not Available

PubChem Compound

21706784

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 Valnemulin (HMDB0259752)

MOL for HMDB0259752 (Valnemulin)

3D MOL for HMDB0259752 (Valnemulin)

3D SDF for HMDB0259752 (Valnemulin)

3D-SDF for HMDB0259752 (Valnemulin)

PDB for HMDB0259752 (Valnemulin)

3D PDB for HMDB0259752 (Valnemulin)

SMILES for HMDB0259752 (Valnemulin)

INCHI for HMDB0259752 (Valnemulin)

Structure for HMDB0259752 (Valnemulin)

3D Structure for HMDB0259752 (Valnemulin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra