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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:23 UTC

Update Date

2022-03-07 02:52:35 UTC

HMDB ID

HMDB0030520

Secondary Accession Numbers

HMDB30520

Metabolite Identification

Common Name

Virginiamycin

Description

Virginiamycin, also known as staphylomycin S or cebin V, belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review a significant number of articles have been published on Virginiamycin.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 05061305182D          

 60 65  0  0  0  0            999 V2000
    5.4978  -16.0357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5105  -16.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2184  -15.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7921  -15.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2266  -17.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8003  -17.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2126  -14.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0170  -15.8217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0784  -16.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9403  -16.8540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2255  -18.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0773  -16.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4966  -14.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6127  -14.0734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6563  -17.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635  -17.2842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4908  -13.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4376  -14.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6035  -13.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6656  -18.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3623  -16.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2010  -13.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678  -13.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8419  -13.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8519  -14.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9554  -18.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3810  -18.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0784  -17.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531  -16.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1882  -12.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7585  -12.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6668  -13.3457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5808  -12.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9612  -19.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3902  -19.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742  -16.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4688  -11.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0803  -14.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9162  -12.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2416  -12.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6807  -19.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4478  -16.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3101  -15.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9018  -14.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6698  -14.7686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1158  -15.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1650  -16.8975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3231  -14.7570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7301  -14.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3115  -15.3752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8767  -16.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1344  -13.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5939  -16.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8711  -15.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3056  -16.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5995  -17.7128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0228  -16.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000  -15.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3168  -18.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0284  -17.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 20 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  2  0  0  0  0
 22 30  1  0  0  0  0
 23 31  2  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 26 34  1  0  0  0  0
 27 35  2  0  0  0  0
 28 36  1  0  0  0  0
 30 37  2  0  0  0  0
 32 38  1  0  0  0  0
 32 39  1  0  0  0  0
 33 40  1  0  0  0  0
 34 41  2  0  0  0  0
 36 42  1  0  0  0  0
 36 43  1  0  0  0  0
 38 44  1  0  0  0  0
 38 45  2  0  0  0  0
 42 46  1  0  0  0  0
 44 48  1  0  0  0  0
 44 49  1  0  0  0  0
 46 50  2  0  0  0  0
 47 51  1  0  0  0  0
 49 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  2  0  0  0  0
 53 55  1  0  0  0  0
 53 56  2  0  0  0  0
 55 57  2  0  0  0  0
 55 58  1  0  0  0  0
 56 59  1  0  0  0  0
 57 60  1  0  0  0  0
  9 12  1  0  0  0  0
 31 37  1  0  0  0  0
 35 41  1  0  0  0  0
 39 40  1  0  0  0  0
 46 48  1  0  0  0  0
 59 60  2  0  0  0  0
 47 42  1  0  0  0  0
M  END

HMDB0030520
     RDKit          3D
Virginiamycin
109114  0  0  0  0  0  0  0  0999 V2000
   -0.4021   -3.3880   -3.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761   -2.1175   -3.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572   -2.1650   -1.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606   -2.3175   -2.2099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4245   -1.3109   -2.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7953   -1.2540   -3.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1356   -0.3589   -1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4705   -0.5909   -1.1642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7593   -0.7841   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7741   -0.5305   -1.3060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9246   -1.5054    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8356   -1.9510    1.1561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9280   -2.6278    2.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1727   -2.8492    2.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2715   -2.4128    2.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1872   -1.6786    1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2971   -1.2466    0.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1314    1.0626   -2.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3262    1.7742   -1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969    1.6136   -2.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2408    2.4094   -1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794    3.5239   -0.6959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175    2.0559   -0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    3.2084   -1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258    2.9243   -2.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401    3.8708   -2.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6886    5.1598   -2.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7720    5.4294   -1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1283    4.4913   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662    1.9939    0.5683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1470    1.2628    1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603    0.3604    2.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    1.1610    2.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997    1.8167    3.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134    3.1983    3.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790    3.5159    3.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052    4.0668    2.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    3.3537    1.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858    1.8962    1.6362 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    1.3312    1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5396    2.1358    1.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448    0.0028    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6034   -0.9461    1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0124   -0.5790    1.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9107   -1.0000    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2252   -0.6582    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7172    0.1639    1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8670    0.5978    2.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5202    0.2088    2.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344   -0.6129   -0.4536 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323    0.1134   -1.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497   -1.7840   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5416   -2.6627   -1.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471   -2.2266    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373   -2.6259    1.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136   -4.0603    1.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088   -4.4841    0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097   -3.3210   -0.0315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533   -3.4300   -1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768   -4.5013   -1.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4143   -4.1010   -3.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436   -3.2072   -4.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734   -3.8969   -3.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424   -1.8830   -2.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315   -1.2883   -3.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8468   -1.3404   -1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7348   -3.3292   -2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6171   -0.0917   -0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8624   -0.5222   -2.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0185   -2.9609    2.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2202   -3.4140    3.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3023   -2.5562    2.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6610   -0.7593   -0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3929    0.8866   -3.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1875    2.8615   -1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3953    1.4112   -0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2237    1.4429   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668    1.1599   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676    1.9096   -2.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748    3.6517   -3.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204    5.9715   -2.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803    6.4310   -0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755    4.7405   -0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4451    2.7878    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209    0.1505    2.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133    1.7917    4.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350    1.2310    3.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619    4.7677    3.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412    4.7835    1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737    3.7762    0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    3.6086    2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6906    0.2735   -0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4848   -1.9128    0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2304   -0.9172    2.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735   -1.6218   -0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8797   -0.9906   -0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7935    0.4058    1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2266    1.2186    3.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9233    0.5998    3.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -0.1858   -2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0354   -0.1037   -2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  1  0
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 57108  1  0
 57109  1  0
M  END

  Mrv0541 05061305182D          

 60 65  0  0  0  0            999 V2000
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    5.5105  -16.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
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  7 13  1  0  0  0  0
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 10 15  1  0  0  0  0
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 15 21  1  0  0  0  0
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 30 37  2  0  0  0  0
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 32 39  1  0  0  0  0
 33 40  1  0  0  0  0
 34 41  2  0  0  0  0
 36 42  1  0  0  0  0
 36 43  1  0  0  0  0
 38 44  1  0  0  0  0
 38 45  2  0  0  0  0
 42 46  1  0  0  0  0
 44 48  1  0  0  0  0
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 49 52  1  0  0  0  0
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 57 60  1  0  0  0  0
  9 12  1  0  0  0  0
 31 37  1  0  0  0  0
 35 41  1  0  0  0  0
 39 40  1  0  0  0  0
 46 48  1  0  0  0  0
 59 60  2  0  0  0  0
 47 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030520

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1NC(=O)C(NC(=O)C2=NC=CC=C2O)C(C)OC(=O)C(NC(=O)C2CC(=O)CCN2C(=O)C(CC2=CC=CC=C2)N(C)C(=O)C2CCCN2C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H49N7O10/c1-4-29-40(56)49-21-12-17-30(49)41(57)48(3)32(23-26-13-7-5-8-14-26)42(58)50-22-19-28(51)24-31(50)37(53)47-35(27-15-9-6-10-16-27)43(59)60-25(2)34(38(54)45-29)46-39(55)36-33(52)18-11-20-44-36/h5-11,13-16,18,20,25,29-32,34-35,52H,4,12,17,19,21-24H2,1-3H3,(H,45,54)(H,46,55)(H,47,53)

> <INCHI_KEY>
FEPMHVLSLDOMQC-UHFFFAOYSA-N

> <FORMULA>
C43H49N7O10

> <MOLECULAR_WEIGHT>
823.8901

> <EXACT_MASS>
823.354090823

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
82.2694385092926

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-benzyl-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.0⁶,¹⁰]hexacosan-15-yl}-3-hydroxypyridine-2-carboxamide

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
1.8531505056666662

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.453010859469142

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.529841701905064

> <JCHEM_PKA_STRONGEST_BASIC>
1.5727269020165608

> <JCHEM_POLAR_SURFACE_AREA>
224.72

> <JCHEM_REFRACTIVITY>
213.23720000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
virginiamycin factor S1

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030520
     RDKit          3D
Virginiamycin
109114  0  0  0  0  0  0  0  0999 V2000
   -0.4021   -3.3880   -3.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761   -2.1175   -3.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572   -2.1650   -1.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606   -2.3175   -2.2099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4245   -1.3109   -2.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7953   -1.2540   -3.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1356   -0.3589   -1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4705   -0.5909   -1.1642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7593   -0.7841   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7741   -0.5305   -1.3060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9246   -1.5054    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8356   -1.9510    1.1561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9280   -2.6278    2.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1727   -2.8492    2.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2715   -2.4128    2.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1872   -1.6786    1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2971   -1.2466    0.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1314    1.0626   -2.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3262    1.7742   -1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969    1.6136   -2.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2408    2.4094   -1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794    3.5239   -0.6959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175    2.0559   -0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    3.2084   -1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258    2.9243   -2.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401    3.8708   -2.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6886    5.1598   -2.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7720    5.4294   -1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1283    4.4913   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662    1.9939    0.5683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1470    1.2628    1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603    0.3604    2.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    1.1610    2.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997    1.8167    3.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134    3.1983    3.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790    3.5159    3.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052    4.0668    2.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    3.3537    1.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858    1.8962    1.6362 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    1.3312    1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5396    2.1358    1.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448    0.0028    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6034   -0.9461    1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0124   -0.5790    1.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9107   -1.0000    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2252   -0.6582    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7172    0.1639    1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8670    0.5978    2.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5202    0.2088    2.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344   -0.6129   -0.4536 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323    0.1134   -1.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497   -1.7840   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4373   -2.6259    1.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136   -4.0603    1.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088   -4.4841    0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097   -3.3210   -0.0315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533   -3.4300   -1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7348   -3.3292   -2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6171   -0.0917   -0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2202   -3.4140    3.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1875    2.8615   -1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0676    1.9096   -2.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748    3.6517   -3.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204    5.9715   -2.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803    6.4310   -0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755    4.7405   -0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4451    2.7878    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209    0.1505    2.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133    1.7917    4.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350    1.2310    3.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619    4.7677    3.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412    4.7835    1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737    3.7762    0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    3.6086    2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6906    0.2735   -0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4848   -1.9128    0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2304   -0.9172    2.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735   -1.6218   -0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8797   -0.9906   -0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7935    0.4058    1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2266    1.2186    3.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9233    0.5998    3.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -0.1858   -2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0354   -0.1037   -2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384    1.2043   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2864   -1.3875    0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043   -2.7383    2.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -2.0318    2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840   -4.0150    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108   -4.6582    2.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948   -4.5278    1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376   -5.3461    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  N   UNK     0      10.263 -29.933   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      10.286 -31.479   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.608 -29.140   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.945 -29.172   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.623 -32.233   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.961 -32.252   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.597 -27.607   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.098 -29.534   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.613 -29.952   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      12.955 -31.461   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      11.621 -33.779   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.611 -31.498   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.260 -26.860   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      12.344 -26.270   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      14.292 -32.208   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.279 -32.264   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.249 -25.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.884 -26.260   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.327 -24.731   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.309 -33.754   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.610 -31.421   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.575 -24.527   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.900 -24.566   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.638 -24.923   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.657 -27.585   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.983 -34.533   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.645 -34.507   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.946 -32.182   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      15.592 -29.889   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.551 -22.988   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.883 -23.019   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      16.178 -24.912   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      14.151 -23.465   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.994 -36.072   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.662 -36.047   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.059 -31.066   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.208 -22.234   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.950 -26.231   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.644 -23.447   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.384 -22.556   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.337 -36.840   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.503 -30.671   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.379 -29.684   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.483 -26.221   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      16.184 -27.568   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      18.883 -29.043   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      20.841 -31.542   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      19.270 -27.546   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      20.030 -26.210   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      17.381 -28.700   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      22.170 -30.763   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      20.784 -24.867   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      23.509 -31.524   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      22.159 -29.223   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      24.837 -30.745   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0      23.519 -33.064   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      26.176 -31.506   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      24.827 -29.205   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      24.858 -33.825   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      26.186 -33.046   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10   11                                                  
CONECT    6    2   12                                                       
CONECT    7    3   13   14                                                  
CONECT    8    3                                                            
CONECT    9    4   12                                                       
CONECT   10    5   15                                                       
CONECT   11    5                                                            
CONECT   12    6   16    9                                                  
CONECT   13    7   17                                                       
CONECT   14    7   18   19                                                  
CONECT   15   10   20   21                                                  
CONECT   16   12                                                            
CONECT   17   13   22   23                                                  
CONECT   18   14   24   25                                                  
CONECT   19   14                                                            
CONECT   20   15   26   27                                                  
CONECT   21   15   28   29                                                  
CONECT   22   17   30                                                       
CONECT   23   17   31                                                       
CONECT   24   18   32   33                                                  
CONECT   25   18                                                            
CONECT   26   20   34                                                       
CONECT   27   20   35                                                       
CONECT   28   21   36                                                       
CONECT   29   21                                                            
CONECT   30   22   37                                                       
CONECT   31   23   37                                                       
CONECT   32   24   38   39                                                  
CONECT   33   24   40                                                       
CONECT   34   26   41                                                       
CONECT   35   27   41                                                       
CONECT   36   28   42   43                                                  
CONECT   37   30   31                                                       
CONECT   38   32   44   45                                                  
CONECT   39   32   40                                                       
CONECT   40   33   39                                                       
CONECT   41   34   35                                                       
CONECT   42   36   46   47                                                  
CONECT   43   36                                                            
CONECT   44   38   48   49                                                  
CONECT   45   38                                                            
CONECT   46   42   50   48                                                  
CONECT   47   51   42                                                       
CONECT   48   44   46                                                       
CONECT   49   44   52                                                       
CONECT   50   46                                                            
CONECT   51   47   53   54                                                  
CONECT   52   49                                                            
CONECT   53   51   55   56                                                  
CONECT   54   51                                                            
CONECT   55   53   57   58                                                  
CONECT   56   53   59                                                       
CONECT   57   55   60                                                       
CONECT   58   55                                                            
CONECT   59   56   60                                                       
CONECT   60   57   59                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  130    0
END

COMPND    HMDB0030520
HETATM    1  C1  UNL     1      -0.402  -3.388  -3.923  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.276  -2.117  -3.148  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.057  -2.165  -1.822  1.00  0.00           C  
HETATM    4  N1  UNL     1      -2.461  -2.317  -2.210  1.00  0.00           N  
HETATM    5  C4  UNL     1      -3.425  -1.311  -2.307  1.00  0.00           C  
HETATM    6  O1  UNL     1      -3.795  -1.254  -3.670  1.00  0.00           O  
HETATM    7  C5  UNL     1      -4.136  -0.359  -1.587  1.00  0.00           C  
HETATM    8  N2  UNL     1      -5.471  -0.591  -1.164  1.00  0.00           N  
HETATM    9  C6  UNL     1      -6.759  -0.784  -0.817  1.00  0.00           C  
HETATM   10  O2  UNL     1      -7.774  -0.530  -1.306  1.00  0.00           O  
HETATM   11  C7  UNL     1      -6.925  -1.505   0.565  1.00  0.00           C  
HETATM   12  N3  UNL     1      -5.836  -1.951   1.156  1.00  0.00           N  
HETATM   13  C8  UNL     1      -5.928  -2.628   2.322  1.00  0.00           C  
HETATM   14  C9  UNL     1      -7.173  -2.849   2.885  1.00  0.00           C  
HETATM   15  C10 UNL     1      -8.272  -2.413   2.293  1.00  0.00           C  
HETATM   16  C11 UNL     1      -8.187  -1.679   1.049  1.00  0.00           C  
HETATM   17  O3  UNL     1      -9.297  -1.247   0.500  1.00  0.00           O  
HETATM   18  C12 UNL     1      -4.131   1.063  -2.316  1.00  0.00           C  
HETATM   19  C13 UNL     1      -5.326   1.774  -1.709  1.00  0.00           C  
HETATM   20  O4  UNL     1      -2.897   1.614  -2.088  1.00  0.00           O  
HETATM   21  C14 UNL     1      -2.241   2.409  -1.288  1.00  0.00           C  
HETATM   22  O5  UNL     1      -2.479   3.524  -0.696  1.00  0.00           O  
HETATM   23  C15 UNL     1      -0.817   2.056  -0.868  1.00  0.00           C  
HETATM   24  C16 UNL     1       0.023   3.208  -1.385  1.00  0.00           C  
HETATM   25  C17 UNL     1       0.926   2.924  -2.360  1.00  0.00           C  
HETATM   26  C18 UNL     1       1.740   3.871  -2.868  1.00  0.00           C  
HETATM   27  C19 UNL     1       1.689   5.160  -2.408  1.00  0.00           C  
HETATM   28  C20 UNL     1       0.772   5.429  -1.428  1.00  0.00           C  
HETATM   29  C21 UNL     1      -0.128   4.491  -0.843  1.00  0.00           C  
HETATM   30  N4  UNL     1      -0.766   1.994   0.568  1.00  0.00           N  
HETATM   31  C22 UNL     1      -0.147   1.263   1.522  1.00  0.00           C  
HETATM   32  O6  UNL     1      -0.960   0.360   2.096  1.00  0.00           O  
HETATM   33  C23 UNL     1       1.199   1.161   2.139  1.00  0.00           C  
HETATM   34  C24 UNL     1       0.900   1.817   3.635  1.00  0.00           C  
HETATM   35  C25 UNL     1       0.513   3.198   3.237  1.00  0.00           C  
HETATM   36  O7  UNL     1      -0.679   3.516   3.646  1.00  0.00           O  
HETATM   37  C26 UNL     1       1.305   4.067   2.491  1.00  0.00           C  
HETATM   38  C27 UNL     1       2.338   3.354   1.670  1.00  0.00           C  
HETATM   39  N5  UNL     1       2.286   1.896   1.636  1.00  0.00           N  
HETATM   40  C28 UNL     1       3.510   1.331   1.078  1.00  0.00           C  
HETATM   41  O8  UNL     1       4.540   2.136   1.036  1.00  0.00           O  
HETATM   42  C29 UNL     1       3.745   0.003   0.560  1.00  0.00           C  
HETATM   43  C30 UNL     1       4.603  -0.946   1.348  1.00  0.00           C  
HETATM   44  C31 UNL     1       6.012  -0.579   1.436  1.00  0.00           C  
HETATM   45  C32 UNL     1       6.911  -1.000   0.468  1.00  0.00           C  
HETATM   46  C33 UNL     1       8.225  -0.658   0.483  1.00  0.00           C  
HETATM   47  C34 UNL     1       8.717   0.164   1.532  1.00  0.00           C  
HETATM   48  C35 UNL     1       7.867   0.598   2.502  1.00  0.00           C  
HETATM   49  C36 UNL     1       6.520   0.209   2.427  1.00  0.00           C  
HETATM   50  N6  UNL     1       2.934  -0.613  -0.454  1.00  0.00           N  
HETATM   51  C37 UNL     1       3.032   0.113  -1.747  1.00  0.00           C  
HETATM   52  C38 UNL     1       2.150  -1.784  -0.384  1.00  0.00           C  
HETATM   53  O9  UNL     1       2.542  -2.663  -1.268  1.00  0.00           O  
HETATM   54  C39 UNL     1       1.047  -2.227   0.427  1.00  0.00           C  
HETATM   55  C40 UNL     1       1.437  -2.626   1.823  1.00  0.00           C  
HETATM   56  C41 UNL     1       1.914  -4.060   1.527  1.00  0.00           C  
HETATM   57  C42 UNL     1       0.609  -4.484   0.860  1.00  0.00           C  
HETATM   58  N7  UNL     1       0.310  -3.321  -0.032  1.00  0.00           N  
HETATM   59  C43 UNL     1      -0.653  -3.430  -1.097  1.00  0.00           C  
HETATM   60  O10 UNL     1      -1.177  -4.501  -1.436  1.00  0.00           O  
HETATM   61  H1  UNL     1       0.414  -4.101  -3.606  1.00  0.00           H  
HETATM   62  H2  UNL     1      -0.244  -3.207  -4.991  1.00  0.00           H  
HETATM   63  H3  UNL     1      -1.373  -3.897  -3.792  1.00  0.00           H  
HETATM   64  H4  UNL     1       0.742  -1.883  -2.953  1.00  0.00           H  
HETATM   65  H5  UNL     1      -0.732  -1.288  -3.787  1.00  0.00           H  
HETATM   66  H6  UNL     1      -0.847  -1.340  -1.161  1.00  0.00           H  
HETATM   67  H7  UNL     1      -2.735  -3.329  -2.436  1.00  0.00           H  
HETATM   68  H8  UNL     1      -3.617  -0.092  -0.564  1.00  0.00           H  
HETATM   69  H9  UNL     1      -5.862  -0.522  -2.493  1.00  0.00           H  
HETATM   70  H10 UNL     1      -5.019  -2.961   2.798  1.00  0.00           H  
HETATM   71  H11 UNL     1      -7.220  -3.414   3.857  1.00  0.00           H  
HETATM   72  H12 UNL     1      -9.302  -2.556   2.672  1.00  0.00           H  
HETATM   73  H13 UNL     1      -9.661  -0.759  -0.242  1.00  0.00           H  
HETATM   74  H14 UNL     1      -4.393   0.887  -3.361  1.00  0.00           H  
HETATM   75  H15 UNL     1      -5.188   2.861  -1.601  1.00  0.00           H  
HETATM   76  H16 UNL     1      -5.395   1.411  -0.638  1.00  0.00           H  
HETATM   77  H17 UNL     1      -6.224   1.443  -2.237  1.00  0.00           H  
HETATM   78  H18 UNL     1      -0.467   1.160  -1.414  1.00  0.00           H  
HETATM   79  H19 UNL     1       1.068   1.910  -2.760  1.00  0.00           H  
HETATM   80  H20 UNL     1       2.475   3.652  -3.665  1.00  0.00           H  
HETATM   81  H21 UNL     1       2.320   5.971  -2.801  1.00  0.00           H  
HETATM   82  H22 UNL     1       0.680   6.431  -0.997  1.00  0.00           H  
HETATM   83  H23 UNL     1      -0.775   4.740  -0.123  1.00  0.00           H  
HETATM   84  H24 UNL     1      -1.445   2.788   0.959  1.00  0.00           H  
HETATM   85  H25 UNL     1       1.421   0.151   2.542  1.00  0.00           H  
HETATM   86  H26 UNL     1       1.813   1.792   4.127  1.00  0.00           H  
HETATM   87  H27 UNL     1       0.035   1.231   3.931  1.00  0.00           H  
HETATM   88  H28 UNL     1       1.862   4.768   3.165  1.00  0.00           H  
HETATM   89  H29 UNL     1       0.741   4.784   1.810  1.00  0.00           H  
HETATM   90  H30 UNL     1       2.374   3.776   0.664  1.00  0.00           H  
HETATM   91  H31 UNL     1       3.355   3.609   2.118  1.00  0.00           H  
HETATM   92  H32 UNL     1       4.691   0.273  -0.232  1.00  0.00           H  
HETATM   93  H33 UNL     1       4.485  -1.913   0.870  1.00  0.00           H  
HETATM   94  H34 UNL     1       4.230  -0.917   2.410  1.00  0.00           H  
HETATM   95  H35 UNL     1       6.473  -1.622  -0.321  1.00  0.00           H  
HETATM   96  H36 UNL     1       8.880  -0.991  -0.300  1.00  0.00           H  
HETATM   97  H37 UNL     1       9.794   0.406   1.480  1.00  0.00           H  
HETATM   98  H38 UNL     1       8.227   1.219   3.280  1.00  0.00           H  
HETATM   99  H39 UNL     1       5.923   0.600   3.235  1.00  0.00           H  
HETATM  100  H40 UNL     1       2.318  -0.186  -2.501  1.00  0.00           H  
HETATM  101  H41 UNL     1       4.035  -0.104  -2.198  1.00  0.00           H  
HETATM  102  H42 UNL     1       3.038   1.204  -1.578  1.00  0.00           H  
HETATM  103  H43 UNL     1       0.286  -1.387   0.602  1.00  0.00           H  
HETATM  104  H44 UNL     1       0.504  -2.738   2.404  1.00  0.00           H  
HETATM  105  H45 UNL     1       2.134  -2.032   2.365  1.00  0.00           H  
HETATM  106  H46 UNL     1       2.784  -4.015   0.864  1.00  0.00           H  
HETATM  107  H47 UNL     1       2.111  -4.658   2.403  1.00  0.00           H  
HETATM  108  H48 UNL     1      -0.195  -4.528   1.646  1.00  0.00           H  
HETATM  109  H49 UNL     1       0.738  -5.346   0.260  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3   64   65
CONECT    3    4   59   66
CONECT    4    5   67
CONECT    5    6    6    7
CONECT    7    8   18   68
CONECT    8    9   69
CONECT    9   10   10   11
CONECT   11   12   12   16
CONECT   12   13
CONECT   13   14   14   70
CONECT   14   15   71
CONECT   15   16   16   72
CONECT   16   17
CONECT   17   73
CONECT   18   19   20   74
CONECT   19   75   76   77
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   30   78
CONECT   24   25   25   29
CONECT   25   26   79
CONECT   26   27   27   80
CONECT   27   28   81
CONECT   28   29   29   82
CONECT   29   83
CONECT   30   31   84
CONECT   31   32   32   33
CONECT   33   34   39   85
CONECT   34   35   86   87
CONECT   35   36   36   37
CONECT   37   38   88   89
CONECT   38   39   90   91
CONECT   39   40
CONECT   40   41   41   42
CONECT   42   43   50   92
CONECT   43   44   93   94
CONECT   44   45   45   49
CONECT   45   46   95
CONECT   46   47   47   96
CONECT   47   48   97
CONECT   48   49   49   98
CONECT   49   99
CONECT   50   51   52
CONECT   51  100  101  102
CONECT   52   53   53   54
CONECT   54   55   58  103
CONECT   55   56  104  105
CONECT   56   57  106  107
CONECT   57   58  108  109
CONECT   58   59
CONECT   59   60   60
END

HMDB0030520
     RDKit          3D
Virginiamycin
109114  0  0  0  0  0  0  0  0999 V2000
   -0.4021   -3.3880   -3.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761   -2.1175   -3.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572   -2.1650   -1.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606   -2.3175   -2.2099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4245   -1.3109   -2.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7953   -1.2540   -3.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1356   -0.3589   -1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4705   -0.5909   -1.1642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7593   -0.7841   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7741   -0.5305   -1.3060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9246   -1.5054    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8356   -1.9510    1.1561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9280   -2.6278    2.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1727   -2.8492    2.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2715   -2.4128    2.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1872   -1.6786    1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2971   -1.2466    0.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1314    1.0626   -2.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3262    1.7742   -1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969    1.6136   -2.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2408    2.4094   -1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794    3.5239   -0.6959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175    2.0559   -0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    3.2084   -1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258    2.9243   -2.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401    3.8708   -2.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6886    5.1598   -2.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7720    5.4294   -1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1283    4.4913   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662    1.9939    0.5683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1470    1.2628    1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603    0.3604    2.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    1.1610    2.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997    1.8167    3.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134    3.1983    3.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790    3.5159    3.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052    4.0668    2.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    3.3537    1.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858    1.8962    1.6362 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    1.3312    1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5396    2.1358    1.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448    0.0028    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6034   -0.9461    1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0124   -0.5790    1.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9107   -1.0000    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2252   -0.6582    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7172    0.1639    1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8670    0.5978    2.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5202    0.2088    2.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344   -0.6129   -0.4536 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323    0.1134   -1.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497   -1.7840   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5416   -2.6627   -1.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471   -2.2266    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373   -2.6259    1.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136   -4.0603    1.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088   -4.4841    0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097   -3.3210   -0.0315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533   -3.4300   -1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768   -4.5013   -1.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4143   -4.1010   -3.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436   -3.2072   -4.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734   -3.8969   -3.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424   -1.8830   -2.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315   -1.2883   -3.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8468   -1.3404   -1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7348   -3.3292   -2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6171   -0.0917   -0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8624   -0.5222   -2.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0185   -2.9609    2.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2202   -3.4140    3.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3023   -2.5562    2.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6610   -0.7593   -0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3929    0.8866   -3.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1875    2.8615   -1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3953    1.4112   -0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2237    1.4429   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668    1.1599   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676    1.9096   -2.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748    3.6517   -3.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204    5.9715   -2.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803    6.4310   -0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755    4.7405   -0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4451    2.7878    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209    0.1505    2.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133    1.7917    4.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350    1.2310    3.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619    4.7677    3.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412    4.7835    1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737    3.7762    0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    3.6086    2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6906    0.2735   -0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4848   -1.9128    0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2304   -0.9172    2.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735   -1.6218   -0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8797   -0.9906   -0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7935    0.4058    1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2266    1.2186    3.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9233    0.5998    3.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -0.1858   -2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0354   -0.1037   -2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384    1.2043   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2864   -1.3875    0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043   -2.7383    2.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -2.0318    2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840   -4.0150    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108   -4.6582    2.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948   -4.5278    1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376   -5.3461    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
  7 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 23 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 42 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 59  3  1  0
 16 11  1  0
 29 24  1  0
 39 33  1  0
 49 44  1  0
 58 54  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  2 64  1  0
  2 65  1  0
  3 66  1  0
  4 67  1  0
  7 68  1  0
  8 69  1  0
 13 70  1  0
 14 71  1  0
 15 72  1  0
 17 73  1  0
 18 74  1  0
 19 75  1  0
 19 76  1  0
 19 77  1  0
 23 78  1  0
 25 79  1  0
 26 80  1  0
 27 81  1  0
 28 82  1  0
 29 83  1  0
 30 84  1  0
 33 85  1  0
 34 86  1  0
 34 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  0
 38 91  1  0
 42 92  1  0
 43 93  1  0
 43 94  1  0
 45 95  1  0
 46 96  1  0
 47 97  1  0
 48 98  1  0
 49 99  1  0
 51100  1  0
 51101  1  0
 51102  1  0
 54103  1  0
 55104  1  0
 55105  1  0
 56106  1  0
 56107  1  0
 57108  1  0
 57109  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Virginiamycin factor S	Kegg
Antibiotic 1754Z3b	HMDB
Cebin V	HMDB
Eskalin V	HMDB
Eskamicin	HMDB
Mikamycin	HMDB
Ostreogrycin	HMDB
Patricin	HMDB
Pristinamycin	HMDB
Stafac	HMDB
Staphylomycin S	HMDB
Staphylomycin S1	HMDB
Stephylomycin	HMDB
Streptogramin	HMDB
Vernamycin	HMDB
Virginiamycin factor S1	HMDB
Virginiamycin S1	HMDB
Virginiamycin, ban, inn, usan	HMDB
VirginiamycinVirginiamycin S1	HMDB
Dihydrovirginiamycin S1	HMDB

Chemical Formula

C₄₃H₄₉N₇O₁₀

Average Molecular Weight

823.8901

Monoisotopic Molecular Weight

823.354090823

IUPAC Name

N-{3-benzyl-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.0⁶,¹⁰]hexacosan-15-yl}-3-hydroxypyridine-2-carboxamide

Traditional Name

virginiamycin factor S1

CAS Registry Number

11006-76-1

SMILES

CCC1NC(=O)C(NC(=O)C2=NC=CC=C2O)C(C)OC(=O)C(NC(=O)C2CC(=O)CCN2C(=O)C(CC2=CC=CC=C2)N(C)C(=O)C2CCCN2C1=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C43H49N7O10/c1-4-29-40(56)49-21-12-17-30(49)41(57)48(3)32(23-26-13-7-5-8-14-26)42(58)50-22-19-28(51)24-31(50)37(53)47-35(27-15-9-6-10-16-27)43(59)60-25(2)34(38(54)45-29)46-39(55)36-33(52)18-11-20-44-36/h5-11,13-16,18,20,25,29-32,34-35,52H,4,12,17,19,21-24H2,1-3H3,(H,45,54)(H,46,55)(H,47,53)

InChI Key

FEPMHVLSLDOMQC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Pyridine carboxylic acid or derivatives
Pyridinecarboxamide
2-heteroaryl carboxamide
Hydroxypyridine
Piperidinone
Benzenoid
Pyridine
Monocyclic benzene moiety
Piperidine
Vinylogous acid
Tertiary carboxylic acid amide
Pyrrolidine
Heteroaromatic compound
Carboxamide group
Carboxylic acid ester
Ketone
Lactam
Lactone
Cyclic ketone
Secondary carboxylic acid amide
Oxacycle
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organopnictogen compound
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030520)
Cytoplasm (HMDB: HMDB0030520)

Source

Exogenous

Exogenous (HMDB: HMDB0030520)

Food

Food (HMDB: HMDB0030520)

Endogenous

Endogenous (HMDB: HMDB0030520)

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
Water Solubility	0.14 g/L	ALOGPS
logP	2.25	ALOGPS
logP	1.85	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.53	ChemAxon
pKa (Strongest Basic)	1.57	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	224.72 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	213.24 m³·mol⁻¹	ChemAxon
Polarizability	82.27 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	266.098	30932474
DeepCCS	[M-H]-	264.235	30932474
DeepCCS	[M-2H]-	298.268	30932474
DeepCCS	[M+Na]+	272.156	30932474
AllCCS	[M+H]+	275.4	32859911
AllCCS	[M+H-H2O]+	275.5	32859911
AllCCS	[M+NH4]+	275.4	32859911
AllCCS	[M+Na]+	275.3	32859911
AllCCS	[M-H]-	238.5	32859911
AllCCS	[M+Na-2H]-	242.8	32859911
AllCCS	[M+HCOO]-	247.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Virginiamycin	CCC1NC(=O)C(NC(=O)C2=NC=CC=C2O)C(C)OC(=O)C(NC(=O)C2CC(=O)CCN2C(=O)C(CC2=CC=CC=C2)N(C)C(=O)C2CCCN2C1=O)C1=CC=CC=C1	6807.0	Standard polar	33892256
Virginiamycin	CCC1NC(=O)C(NC(=O)C2=NC=CC=C2O)C(C)OC(=O)C(NC(=O)C2CC(=O)CCN2C(=O)C(CC2=CC=CC=C2)N(C)C(=O)C2CCCN2C1=O)C1=CC=CC=C1	5031.9	Standard non polar	33892256
Virginiamycin	CCC1NC(=O)C(NC(=O)C2=NC=CC=C2O)C(C)OC(=O)C(NC(=O)C2CC(=O)CCN2C(=O)C(CC2=CC=CC=C2)N(C)C(=O)C2CCCN2C1=O)C1=CC=CC=C1	6968.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Virginiamycin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Virginiamycin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Virginiamycin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Virginiamycin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Virginiamycin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Virginiamycin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Virginiamycin 10V, Positive-QTOF	splash10-05fr-2491106050-93de58c83883a820420e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Virginiamycin 20V, Positive-QTOF	splash10-05ai-7921000310-b3dbe42a9b0a7d161ba5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Virginiamycin 40V, Positive-QTOF	splash10-056s-6931000000-b83f8bea2e7202206d6e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Virginiamycin 10V, Negative-QTOF	splash10-03fr-2794042000-228fdff1ed817529fbc0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Virginiamycin 20V, Negative-QTOF	splash10-0007-7941143600-2fb816345cceb90bfd5c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Virginiamycin 40V, Negative-QTOF	splash10-002r-2963230100-18b6ad489184b42dfdd7	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Virginiamycin 10V, Negative-QTOF	splash10-00di-1000000290-a996fb04fb507fda738c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Virginiamycin 20V, Negative-QTOF	splash10-0006-9000001840-fc34e7a46980c6034e72	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Virginiamycin 40V, Negative-QTOF	splash10-00kf-9000000100-ac3c127095b860829f0b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Virginiamycin 10V, Positive-QTOF	splash10-00di-0100000290-a615f7321a3bda6f5f0d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Virginiamycin 20V, Positive-QTOF	splash10-00di-5400000490-d7eb31a64f7bc5ada5bf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Virginiamycin 40V, Positive-QTOF	splash10-00p1-6000000910-3ae72f4dd6f1d934b611	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB002392

KNApSAcK ID

Not Available

Chemspider ID

109411

KEGG Compound ID

C11269

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Virginiamycin

METLIN ID

Not Available

PubChem Compound

122731

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

Zvenigorodskii VI, Tiaglov BV, Voeikova TA: [Isolation of peptide antibiotic virginiamycin components and selection of their producer Streptomyces virginiae]. Prikl Biokhim Mikrobiol. 2001 May-Jun;37(3):301-8. [PubMed:11443899 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Virginiamycin (HMDB0030520)

MOL for HMDB0030520 (Virginiamycin)

3D MOL for HMDB0030520 (Virginiamycin)

3D SDF for HMDB0030520 (Virginiamycin)

3D-SDF for HMDB0030520 (Virginiamycin)

PDB for HMDB0030520 (Virginiamycin)

3D PDB for HMDB0030520 (Virginiamycin)

SMILES for HMDB0030520 (Virginiamycin)

INCHI for HMDB0030520 (Virginiamycin)

Structure for HMDB0030520 (Virginiamycin)

3D Structure for HMDB0030520 (Virginiamycin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra