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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:43:38 UTC

Update Date

2021-09-26 23:02:13 UTC

HMDB ID

HMDB0250632

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide

Description

7-ethylidene-6,9,19,22-tetrahydroxy-4,21-bis(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetraazabicyclo[8.7.6]tricosa-5,8,16,19,22-pentaen-3-one 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 very few articles have been published on 7-ethylidene-6,9,19,22-tetrahydroxy-4,21-bis(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetraazabicyclo[8.7.6]tricosa-5,8,16,19,22-pentaen-3-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cyclo[(2z)-2-amino-2-butenoyl-l-valyl-(3s,4e)-3-hydroxy-7-mercapto-4-heptenoyl-d-valyl-d-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide 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


  Mrv1533004171521482D          

 36 37  0  0  0  0            999 V2000
    6.7192   -0.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9726   -1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953   -0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -1.3655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7544   -1.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686   -2.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851   -0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266   -0.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715   -1.3301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410   -0.3777    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    1.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    1.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    2.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2437    3.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736    3.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663    2.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412    3.1887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    1.8777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060    1.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918    0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997    0.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0304    1.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5501    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193   -0.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959   -0.4980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937    2.9286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7276    2.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3673    2.8719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658    1.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396    0.8432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5725   -0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3888   -0.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8922    2.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5941    1.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9167    2.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 26  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  3 32  1  0  0  0  0
 32 33  2  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END

HMDB0257298
     RDKit          3D
Romidepsin
 72 73  0  0  0  0  0  0  0  0999 V2000
    2.5492    5.3157   -0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812    4.2709    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208    3.0234   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121    2.7552   -1.3247 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037    2.0060   -1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7340    1.1515   -2.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8882    2.0271   -1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650    1.3914   -2.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7168   -0.3890   -2.2805 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -1.2414   -3.6602 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433   -3.0313   -3.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811   -3.3464   -2.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583   -3.9291   -0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908   -3.5273    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383   -2.1421    0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9249   -1.6192    1.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2445   -1.8828    1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652   -3.1471    0.8449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2736   -1.0344    0.6383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3622    0.3979    0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5174    0.7787    1.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8011    0.1235    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2045    0.2950    2.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1560    1.1666    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0407    1.4224    0.0878 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118   -1.3301   -0.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483   -1.0595   -0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3677   -1.6437   -1.7748 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -0.1212   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1935   -0.9499    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9388   -2.0274    1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2887   -0.0485    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250    0.6839    0.9382 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    2.0936    1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    2.6090    2.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5738    5.2674   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3918    5.2738   -1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6015    6.3180   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1570    4.5114    1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125    3.2246   -2.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430    3.1066   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760    1.8417   -2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999    1.7321   -3.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8115   -3.2939   -3.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962   -3.5382   -4.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8227   -4.0480   -2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112   -2.4226   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550   -4.8029   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2811   -4.2465    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815   -2.2470    1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -2.2372    2.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102   -0.6161    1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417   -1.4621    0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7781    0.6979   -0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6545    1.8636    1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8368    0.0032   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9143   -0.9132    1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6876    0.7014    1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2161    1.1843    3.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180   -0.2450    2.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9770   -0.4328    3.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1118    1.1192    0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3286    0.5883   -0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6328   -1.4035   -0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473   -1.6098    2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -2.3239    1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506   -2.9049    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    0.7153    1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0019   -0.7161    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8353    0.4690   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330    0.1394    1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
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 24 25  2  0
 24 26  1  0
 15 27  1  0
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 28 30  1  0
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 31 32  1  0
 31 33  1  0
 30 34  1  0
 34 35  1  0
 35 36  2  0
 35  3  1  0
 26  7  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  4 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 19 54  1  0
 20 55  1  0
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 22 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 26 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
 32 67  1  0
 32 68  1  0
 33 69  1  0
 33 70  1  0
 33 71  1  0
 34 72  1  0
M  END


  Mrv1533004171521482D          

 36 37  0  0  0  0            999 V2000
    6.7192   -0.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9726   -1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953   -0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -1.3655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7544   -1.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686   -2.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851   -0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266   -0.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715   -1.3301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410   -0.3777    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    1.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    1.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    2.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2437    3.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736    3.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663    2.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412    3.1887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    1.8777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060    1.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918    0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997    0.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0304    1.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5501    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193   -0.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959   -0.4980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937    2.9286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7276    2.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3673    2.8719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658    1.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396    0.8432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5725   -0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3888   -0.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8922    2.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5941    1.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9167    2.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 26  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  3 32  1  0  0  0  0
 32 33  2  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250632

> <DATABASE_NAME>
hmdb

> <SMILES>
CC=C1NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(NC1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)

> <INCHI_KEY>
OHRURASPPZQGQM-UHFFFAOYSA-N

> <FORMULA>
C24H36N4O6S2

> <MOLECULAR_WEIGHT>
540.69

> <EXACT_MASS>
540.207627243

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
54.348376455491184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-ethylidene-4,21-bis(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetraazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.0779514013333338

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.220914134505366

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.671197662764742

> <JCHEM_PKA_STRONGEST_BASIC>
-0.542108062255313

> <JCHEM_POLAR_SURFACE_AREA>
142.70000000000002

> <JCHEM_REFRACTIVITY>
142.0856

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-ethylidene-4,21-diisopropyl-2-oxa-12,13-dithia-5,8,20,23-tetraazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257298
     RDKit          3D
Romidepsin
 72 73  0  0  0  0  0  0  0  0999 V2000
    2.5492    5.3157   -0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812    4.2709    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208    3.0234   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121    2.7552   -1.3247 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037    2.0060   -1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7340    1.1515   -2.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8882    2.0271   -1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650    1.3914   -2.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7168   -0.3890   -2.2805 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -1.2414   -3.6602 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433   -3.0313   -3.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811   -3.3464   -2.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583   -3.9291   -0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908   -3.5273    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383   -2.1421    0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9249   -1.6192    1.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2445   -1.8828    1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652   -3.1471    0.8449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2736   -1.0344    0.6383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3622    0.3979    0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5174    0.7787    1.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8011    0.1235    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2045    0.2950    2.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1560    1.1666    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667    1.6649    2.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407    1.4224    0.0878 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118   -1.3301   -0.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483   -1.0595   -0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3677   -1.6437   -1.7748 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -0.1212   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1935   -0.9499    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9388   -2.0274    1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2887   -0.0485    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250    0.6839    0.9382 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    2.0936    1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    2.6090    2.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5738    5.2674   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3918    5.2738   -1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6015    6.3180   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1570    4.5114    1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125    3.2246   -2.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430    3.1066   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760    1.8417   -2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999    1.7321   -3.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8115   -3.2939   -3.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962   -3.5382   -4.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8227   -4.0480   -2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112   -2.4226   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550   -4.8029   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2811   -4.2465    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815   -2.2470    1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -2.2372    2.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102   -0.6161    1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417   -1.4621    0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7781    0.6979   -0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6545    1.8636    1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8368    0.0032   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9143   -0.9132    1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6876    0.7014    1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2161    1.1843    3.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180   -0.2450    2.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9770   -0.4328    3.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1118    1.1192    0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3286    0.5883   -0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6328   -1.4035   -0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473   -1.6098    2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -2.3239    1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506   -2.9049    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    0.7153    1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0019   -0.7161    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8353    0.4690   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330    0.1394    1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  2  0
 24 26  1  0
 15 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 30 34  1  0
 34 35  1  0
 35 36  2  0
 35  3  1  0
 26  7  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  4 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 26 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
 32 67  1  0
 32 68  1  0
 33 69  1  0
 33 70  1  0
 33 71  1  0
 34 72  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      12.542  -1.756   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.149  -2.411   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.885  -1.532   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       8.641  -2.549   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       7.008  -2.652   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.661  -4.153   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.385  -1.729   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.956  -1.329   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       5.920  -2.483   0.000  0.00  0.00           S+0
HETATM   10  S   UNK     0       5.863  -0.705   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0       6.170   0.807   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.305   2.317   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.944   3.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.733   4.341   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.055   5.848   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.431   5.890   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.111   4.947   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.944   5.952   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       2.375   3.505   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.438   1.885   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.918   1.637   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.373   0.197   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.057   2.830   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.893   0.330   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.529  -0.385   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       3.912  -0.930   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0       7.642   5.467   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.825   4.388   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.019   5.361   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.643   3.009   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      10.341   1.574   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      10.402  -0.022   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.926  -0.245   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.999   3.739   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.309   2.929   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.045   5.278   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   32                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   26                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   27                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   20   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    7                                                       
CONECT   27   15   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31    3   33                                                  
CONECT   33   32                                                            
CONECT   34   30   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   74    0
END

COMPND    HMDB0257298
HETATM    1  C1  UNL     1       2.549   5.316  -0.957  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.681   4.271   0.102  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.221   3.023  -0.088  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.612   2.755  -1.325  1.00  0.00           N  
HETATM    5  C4  UNL     1       0.504   2.006  -1.700  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.734   1.152  -2.648  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.888   2.027  -1.197  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.765   1.391  -2.278  1.00  0.00           C  
HETATM    9  S1  UNL     1      -1.717  -0.389  -2.281  1.00  0.00           S  
HETATM   10  S2  UNL     1      -0.367  -1.241  -3.660  1.00  0.00           S  
HETATM   11  C7  UNL     1      -0.243  -3.031  -3.260  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.981  -3.346  -2.002  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.158  -3.929  -0.917  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.091  -3.527   0.339  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.238  -2.142   0.800  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.925  -1.619   1.602  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.245  -1.883   1.021  1.00  0.00           C  
HETATM   18  O2  UNL     1      -2.465  -3.147   0.845  1.00  0.00           O  
HETATM   19  N2  UNL     1      -3.274  -1.034   0.638  1.00  0.00           N  
HETATM   20  C14 UNL     1      -3.362   0.398   0.547  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.517   0.779   1.479  1.00  0.00           C  
HETATM   22  C16 UNL     1      -5.801   0.124   1.033  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.204   0.295   2.887  1.00  0.00           C  
HETATM   24  C18 UNL     1      -2.156   1.167   0.874  1.00  0.00           C  
HETATM   25  O3  UNL     1      -2.167   1.665   2.079  1.00  0.00           O  
HETATM   26  N3  UNL     1      -1.041   1.422   0.088  1.00  0.00           N  
HETATM   27  O4  UNL     1       0.712  -1.330  -0.207  1.00  0.00           O  
HETATM   28  C19 UNL     1       1.948  -1.060  -0.699  1.00  0.00           C  
HETATM   29  O5  UNL     1       2.368  -1.644  -1.775  1.00  0.00           O  
HETATM   30  C20 UNL     1       2.960  -0.121  -0.142  1.00  0.00           C  
HETATM   31  C21 UNL     1       4.194  -0.950   0.194  1.00  0.00           C  
HETATM   32  C22 UNL     1       3.939  -2.027   1.194  1.00  0.00           C  
HETATM   33  C23 UNL     1       5.289  -0.048   0.772  1.00  0.00           C  
HETATM   34  N4  UNL     1       2.525   0.684   0.938  1.00  0.00           N  
HETATM   35  C24 UNL     1       2.428   2.094   1.010  1.00  0.00           C  
HETATM   36  O6  UNL     1       2.533   2.609   2.173  1.00  0.00           O  
HETATM   37  H1  UNL     1       1.574   5.267  -1.477  1.00  0.00           H  
HETATM   38  H2  UNL     1       3.392   5.274  -1.680  1.00  0.00           H  
HETATM   39  H3  UNL     1       2.602   6.318  -0.470  1.00  0.00           H  
HETATM   40  H4  UNL     1       3.157   4.511   1.048  1.00  0.00           H  
HETATM   41  H5  UNL     1       2.113   3.225  -2.171  1.00  0.00           H  
HETATM   42  H6  UNL     1      -1.243   3.107  -1.202  1.00  0.00           H  
HETATM   43  H7  UNL     1      -2.776   1.842  -2.307  1.00  0.00           H  
HETATM   44  H8  UNL     1      -1.300   1.732  -3.253  1.00  0.00           H  
HETATM   45  H9  UNL     1       0.811  -3.294  -3.285  1.00  0.00           H  
HETATM   46  H10 UNL     1      -0.696  -3.538  -4.163  1.00  0.00           H  
HETATM   47  H11 UNL     1      -1.823  -4.048  -2.291  1.00  0.00           H  
HETATM   48  H12 UNL     1      -1.511  -2.423  -1.695  1.00  0.00           H  
HETATM   49  H13 UNL     1       0.455  -4.803  -1.218  1.00  0.00           H  
HETATM   50  H14 UNL     1      -0.281  -4.246   1.129  1.00  0.00           H  
HETATM   51  H15 UNL     1       1.082  -2.247   1.554  1.00  0.00           H  
HETATM   52  H16 UNL     1      -0.874  -2.237   2.575  1.00  0.00           H  
HETATM   53  H17 UNL     1      -0.710  -0.616   1.932  1.00  0.00           H  
HETATM   54  H18 UNL     1      -4.242  -1.462   0.332  1.00  0.00           H  
HETATM   55  H19 UNL     1      -3.778   0.698  -0.471  1.00  0.00           H  
HETATM   56  H20 UNL     1      -4.654   1.864   1.441  1.00  0.00           H  
HETATM   57  H21 UNL     1      -5.837   0.003  -0.083  1.00  0.00           H  
HETATM   58  H22 UNL     1      -5.914  -0.913   1.439  1.00  0.00           H  
HETATM   59  H23 UNL     1      -6.688   0.701   1.367  1.00  0.00           H  
HETATM   60  H24 UNL     1      -4.216   1.184   3.546  1.00  0.00           H  
HETATM   61  H25 UNL     1      -3.218  -0.245   2.921  1.00  0.00           H  
HETATM   62  H26 UNL     1      -4.977  -0.433   3.239  1.00  0.00           H  
HETATM   63  H27 UNL     1      -0.112   1.119   0.530  1.00  0.00           H  
HETATM   64  H28 UNL     1       3.329   0.588  -0.943  1.00  0.00           H  
HETATM   65  H29 UNL     1       4.633  -1.404  -0.714  1.00  0.00           H  
HETATM   66  H30 UNL     1       3.347  -1.610   2.040  1.00  0.00           H  
HETATM   67  H31 UNL     1       4.917  -2.324   1.631  1.00  0.00           H  
HETATM   68  H32 UNL     1       3.451  -2.905   0.721  1.00  0.00           H  
HETATM   69  H33 UNL     1       4.852   0.715   1.448  1.00  0.00           H  
HETATM   70  H34 UNL     1       6.002  -0.716   1.280  1.00  0.00           H  
HETATM   71  H35 UNL     1       5.835   0.469  -0.044  1.00  0.00           H  
HETATM   72  H36 UNL     1       2.233   0.139   1.811  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3   40
CONECT    3    4   35
CONECT    4    5   41
CONECT    5    6    6    7
CONECT    7    8   26   42
CONECT    8    9   43   44
CONECT    9   10
CONECT   10   11
CONECT   11   12   45   46
CONECT   12   13   47   48
CONECT   13   14   14   49
CONECT   14   15   50
CONECT   15   16   27   51
CONECT   16   17   52   53
CONECT   17   18   18   19
CONECT   19   20   54
CONECT   20   21   24   55
CONECT   21   22   23   56
CONECT   22   57   58   59
CONECT   23   60   61   62
CONECT   24   25   25   26
CONECT   26   63
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   34   64
CONECT   31   32   33   65
CONECT   32   66   67   68
CONECT   33   69   70   71
CONECT   34   35   72
CONECT   35   36   36
END

HMDB0257298
     RDKit          3D
Romidepsin
 72 73  0  0  0  0  0  0  0  0999 V2000
    2.5492    5.3157   -0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812    4.2709    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208    3.0234   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121    2.7552   -1.3247 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037    2.0060   -1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7340    1.1515   -2.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8882    2.0271   -1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650    1.3914   -2.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7168   -0.3890   -2.2805 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -1.2414   -3.6602 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433   -3.0313   -3.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811   -3.3464   -2.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583   -3.9291   -0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908   -3.5273    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383   -2.1421    0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9249   -1.6192    1.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2445   -1.8828    1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652   -3.1471    0.8449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2736   -1.0344    0.6383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3622    0.3979    0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5174    0.7787    1.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8011    0.1235    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2045    0.2950    2.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1560    1.1666    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667    1.6649    2.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407    1.4224    0.0878 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118   -1.3301   -0.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483   -1.0595   -0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3677   -1.6437   -1.7748 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -0.1212   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1935   -0.9499    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9388   -2.0274    1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2887   -0.0485    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250    0.6839    0.9382 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    2.0936    1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    2.6090    2.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5738    5.2674   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3918    5.2738   -1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6015    6.3180   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1570    4.5114    1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125    3.2246   -2.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430    3.1066   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760    1.8417   -2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999    1.7321   -3.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8115   -3.2939   -3.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962   -3.5382   -4.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8227   -4.0480   -2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112   -2.4226   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550   -4.8029   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2811   -4.2465    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815   -2.2470    1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -2.2372    2.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102   -0.6161    1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417   -1.4621    0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7781    0.6979   -0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6545    1.8636    1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8368    0.0032   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9143   -0.9132    1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6876    0.7014    1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2161    1.1843    3.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180   -0.2450    2.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9770   -0.4328    3.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1118    1.1192    0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3286    0.5883   -0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6328   -1.4035   -0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473   -1.6098    2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -2.3239    1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506   -2.9049    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    0.7153    1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0019   -0.7161    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8353    0.4690   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330    0.1394    1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  2  0
 24 26  1  0
 15 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 30 34  1  0
 34 35  1  0
 35 36  2  0
 35  3  1  0
 26  7  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  4 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 26 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
 32 67  1  0
 32 68  1  0
 33 69  1  0
 33 70  1  0
 33 71  1  0
 34 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Istodax	MeSH

Chemical Formula

C₂₄H₃₆N₄O₆S₂

Average Molecular Weight

540.69

Monoisotopic Molecular Weight

540.207627243

IUPAC Name

7-ethylidene-4,21-bis(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetraazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone

Traditional Name

7-ethylidene-4,21-diisopropyl-2-oxa-12,13-dithia-5,8,20,23-tetraazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone

CAS Registry Number

Not Available

SMILES

CC=C1NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(NC1=O)C(C)C

InChI Identifier

InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)

InChI Key

OHRURASPPZQGQM-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
Macrolide
Alpha-amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary carboxylic acid amide
Organic disulfide
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	1.95	ALOGPS
logP	1.08	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	10.67	ChemAxon
pKa (Strongest Basic)	-0.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.7 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	142.09 m³·mol⁻¹	ChemAxon
Polarizability	54.35 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	225.118	30932474
DeepCCS	[M-H]-	222.76	30932474
DeepCCS	[M-2H]-	255.646	30932474
DeepCCS	[M+Na]+	232.074	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,1TMS,isomer #1	CC=C1C(=O)NC(C(C)C)C(=O)OC2C=CCCSSCC(NC(=O)C(C(C)C)NC(=O)C2)C(=O)N1[Si](C)(C)C	4373.8	Semi standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,1TMS,isomer #1	CC=C1C(=O)NC(C(C)C)C(=O)OC2C=CCCSSCC(NC(=O)C(C(C)C)NC(=O)C2)C(=O)N1[Si](C)(C)C	3930.8	Standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,1TMS,isomer #1	CC=C1C(=O)NC(C(C)C)C(=O)OC2C=CCCSSCC(NC(=O)C(C(C)C)NC(=O)C2)C(=O)N1[Si](C)(C)C	7743.9	Standard polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,1TMS,isomer #2	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N2)OC(=O)C(C(C)C)NC1=O	4440.8	Semi standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,1TMS,isomer #2	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N2)OC(=O)C(C(C)C)NC1=O	3947.9	Standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,1TMS,isomer #2	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N2)OC(=O)C(C(C)C)NC1=O	8360.5	Standard polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,1TMS,isomer #3	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2[Si](C)(C)C)OC(=O)C(C(C)C)NC1=O	4424.8	Semi standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,1TMS,isomer #3	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2[Si](C)(C)C)OC(=O)C(C(C)C)NC1=O	3968.9	Standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,1TMS,isomer #3	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2[Si](C)(C)C)OC(=O)C(C(C)C)NC1=O	7907.3	Standard polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,1TMS,isomer #4	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(C(C)C)N([Si](C)(C)C)C1=O	4414.4	Semi standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,1TMS,isomer #4	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(C(C)C)N([Si](C)(C)C)C1=O	3932.3	Standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,1TMS,isomer #4	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(C(C)C)N([Si](C)(C)C)C1=O	8059.6	Standard polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,2TMS,isomer #1	CC=C1C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)OC2C=CCCSSCC(NC(=O)C(C(C)C)NC(=O)C2)C(=O)N1[Si](C)(C)C	4199.4	Semi standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,2TMS,isomer #1	CC=C1C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)OC2C=CCCSSCC(NC(=O)C(C(C)C)NC(=O)C2)C(=O)N1[Si](C)(C)C	3966.3	Standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,2TMS,isomer #1	CC=C1C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)OC2C=CCCSSCC(NC(=O)C(C(C)C)NC(=O)C2)C(=O)N1[Si](C)(C)C	7217.5	Standard polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,2TMS,isomer #2	CC=C1C(=O)NC(C(C)C)C(=O)OC2C=CCCSSCC(C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)NC(=O)C2	4233.2	Semi standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,2TMS,isomer #2	CC=C1C(=O)NC(C(C)C)C(=O)OC2C=CCCSSCC(C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)NC(=O)C2	4013.7	Standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,2TMS,isomer #2	CC=C1C(=O)NC(C(C)C)C(=O)OC2C=CCCSSCC(C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)NC(=O)C2	7038.4	Standard polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,2TMS,isomer #3	CC=C1C(=O)NC(C(C)C)C(=O)OC2C=CCCSSCC(NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2)C(=O)N1[Si](C)(C)C	4227.4	Semi standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,2TMS,isomer #3	CC=C1C(=O)NC(C(C)C)C(=O)OC2C=CCCSSCC(NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2)C(=O)N1[Si](C)(C)C	4002.5	Standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,2TMS,isomer #3	CC=C1C(=O)NC(C(C)C)C(=O)OC2C=CCCSSCC(NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2)C(=O)N1[Si](C)(C)C	7402.0	Standard polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,2TMS,isomer #4	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N2[Si](C)(C)C)OC(=O)C(C(C)C)NC1=O	4318.1	Semi standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,2TMS,isomer #4	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N2[Si](C)(C)C)OC(=O)C(C(C)C)NC1=O	4033.7	Standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,2TMS,isomer #4	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N2[Si](C)(C)C)OC(=O)C(C(C)C)NC1=O	7735.3	Standard polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,2TMS,isomer #5	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N2)OC(=O)C(C(C)C)N([Si](C)(C)C)C1=O	4268.8	Semi standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,2TMS,isomer #5	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N2)OC(=O)C(C(C)C)N([Si](C)(C)C)C1=O	3994.6	Standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,2TMS,isomer #5	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N2)OC(=O)C(C(C)C)N([Si](C)(C)C)C1=O	7756.4	Standard polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,2TMS,isomer #6	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2[Si](C)(C)C)OC(=O)C(C(C)C)N([Si](C)(C)C)C1=O	4279.0	Semi standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,2TMS,isomer #6	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2[Si](C)(C)C)OC(=O)C(C(C)C)N([Si](C)(C)C)C1=O	4027.3	Standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,2TMS,isomer #6	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2[Si](C)(C)C)OC(=O)C(C(C)C)N([Si](C)(C)C)C1=O	7281.2	Standard polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,3TMS,isomer #1	CC=C1C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)OC2C=CCCSSCC(C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)NC(=O)C2	4104.4	Semi standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,3TMS,isomer #1	CC=C1C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)OC2C=CCCSSCC(C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)NC(=O)C2	4037.4	Standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,3TMS,isomer #1	CC=C1C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)OC2C=CCCSSCC(C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)NC(=O)C2	6265.9	Standard polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,3TMS,isomer #2	CC=C1C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)OC2C=CCCSSCC(NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2)C(=O)N1[Si](C)(C)C	4077.3	Semi standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,3TMS,isomer #2	CC=C1C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)OC2C=CCCSSCC(NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2)C(=O)N1[Si](C)(C)C	4041.2	Standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,3TMS,isomer #2	CC=C1C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)OC2C=CCCSSCC(NC(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2)C(=O)N1[Si](C)(C)C	6671.0	Standard polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,3TMS,isomer #3	CC=C1C(=O)NC(C(C)C)C(=O)OC2C=CCCSSCC(C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2	4127.1	Semi standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,3TMS,isomer #3	CC=C1C(=O)NC(C(C)C)C(=O)OC2C=CCCSSCC(C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2	4093.4	Standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,3TMS,isomer #3	CC=C1C(=O)NC(C(C)C)C(=O)OC2C=CCCSSCC(C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2	6614.4	Standard polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,3TMS,isomer #4	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N2[Si](C)(C)C)OC(=O)C(C(C)C)N([Si](C)(C)C)C1=O	4176.2	Semi standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,3TMS,isomer #4	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N2[Si](C)(C)C)OC(=O)C(C(C)C)N([Si](C)(C)C)C1=O	4085.9	Standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,3TMS,isomer #4	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)N([Si](C)(C)C)C(C(C)C)C(=O)N2[Si](C)(C)C)OC(=O)C(C(C)C)N([Si](C)(C)C)C1=O	6945.5	Standard polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,4TMS,isomer #1	CC=C1C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)OC2C=CCCSSCC(C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2	4028.3	Semi standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,4TMS,isomer #1	CC=C1C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)OC2C=CCCSSCC(C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2	4117.4	Standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,4TMS,isomer #1	CC=C1C(=O)N([Si](C)(C)C)C(C(C)C)C(=O)OC2C=CCCSSCC(C(=O)N1[Si](C)(C)C)N([Si](C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C)C(=O)C2	5733.5	Standard polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,1TBDMS,isomer #1	CC=C1C(=O)NC(C(C)C)C(=O)OC2C=CCCSSCC(NC(=O)C(C(C)C)NC(=O)C2)C(=O)N1[Si](C)(C)C(C)(C)C	4609.9	Semi standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,1TBDMS,isomer #1	CC=C1C(=O)NC(C(C)C)C(=O)OC2C=CCCSSCC(NC(=O)C(C(C)C)NC(=O)C2)C(=O)N1[Si](C)(C)C(C)(C)C	4120.4	Standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,1TBDMS,isomer #1	CC=C1C(=O)NC(C(C)C)C(=O)OC2C=CCCSSCC(NC(=O)C(C(C)C)NC(=O)C2)C(=O)N1[Si](C)(C)C(C)(C)C	7738.7	Standard polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,1TBDMS,isomer #2	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)N2)OC(=O)C(C(C)C)NC1=O	4706.8	Semi standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,1TBDMS,isomer #2	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)N2)OC(=O)C(C(C)C)NC1=O	4150.8	Standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,1TBDMS,isomer #2	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)N2)OC(=O)C(C(C)C)NC1=O	8433.0	Standard polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,1TBDMS,isomer #3	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)OC(=O)C(C(C)C)NC1=O	4671.6	Semi standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,1TBDMS,isomer #3	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)OC(=O)C(C(C)C)NC1=O	4172.1	Standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,1TBDMS,isomer #3	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)OC(=O)C(C(C)C)NC1=O	7990.6	Standard polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,1TBDMS,isomer #4	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4665.0	Semi standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,1TBDMS,isomer #4	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4133.3	Standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,1TBDMS,isomer #4	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C1=O	8120.2	Standard polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,2TBDMS,isomer #1	CC=C1C(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)OC2C=CCCSSCC(NC(=O)C(C(C)C)NC(=O)C2)C(=O)N1[Si](C)(C)C(C)(C)C	4606.6	Semi standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,2TBDMS,isomer #1	CC=C1C(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)OC2C=CCCSSCC(NC(=O)C(C(C)C)NC(=O)C2)C(=O)N1[Si](C)(C)C(C)(C)C	4317.8	Standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,2TBDMS,isomer #1	CC=C1C(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)OC2C=CCCSSCC(NC(=O)C(C(C)C)NC(=O)C2)C(=O)N1[Si](C)(C)C(C)(C)C	7154.4	Standard polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,2TBDMS,isomer #2	CC=C1C(=O)NC(C(C)C)C(=O)OC2C=CCCSSCC(C(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)NC(=O)C2	4630.0	Semi standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,2TBDMS,isomer #2	CC=C1C(=O)NC(C(C)C)C(=O)OC2C=CCCSSCC(C(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)NC(=O)C2	4368.9	Standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,2TBDMS,isomer #2	CC=C1C(=O)NC(C(C)C)C(=O)OC2C=CCCSSCC(C(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)NC(=O)C2	6998.4	Standard polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,2TBDMS,isomer #3	CC=C1C(=O)NC(C(C)C)C(=O)OC2C=CCCSSCC(NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2)C(=O)N1[Si](C)(C)C(C)(C)C	4650.0	Semi standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,2TBDMS,isomer #3	CC=C1C(=O)NC(C(C)C)C(=O)OC2C=CCCSSCC(NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2)C(=O)N1[Si](C)(C)C(C)(C)C	4355.5	Standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,2TBDMS,isomer #3	CC=C1C(=O)NC(C(C)C)C(=O)OC2C=CCCSSCC(NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2)C(=O)N1[Si](C)(C)C(C)(C)C	7338.7	Standard polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,2TBDMS,isomer #4	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)OC(=O)C(C(C)C)NC1=O	4782.2	Semi standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,2TBDMS,isomer #4	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)OC(=O)C(C(C)C)NC1=O	4402.4	Standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,2TBDMS,isomer #4	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)OC(=O)C(C(C)C)NC1=O	7826.0	Standard polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,2TBDMS,isomer #5	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)N2)OC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4713.7	Semi standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,2TBDMS,isomer #5	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)N2)OC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4353.9	Standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,2TBDMS,isomer #5	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)N2)OC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C1=O	7769.5	Standard polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,2TBDMS,isomer #6	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)OC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4714.4	Semi standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,2TBDMS,isomer #6	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)OC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4382.7	Standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,2TBDMS,isomer #6	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)OC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C1=O	7297.1	Standard polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,3TBDMS,isomer #1	CC=C1C(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)OC2C=CCCSSCC(C(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)NC(=O)C2	4647.0	Semi standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,3TBDMS,isomer #1	CC=C1C(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)OC2C=CCCSSCC(C(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)NC(=O)C2	4528.5	Standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,3TBDMS,isomer #1	CC=C1C(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)OC2C=CCCSSCC(C(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)NC(=O)C2	6189.5	Standard polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,3TBDMS,isomer #2	CC=C1C(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)OC2C=CCCSSCC(NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2)C(=O)N1[Si](C)(C)C(C)(C)C	4646.6	Semi standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,3TBDMS,isomer #2	CC=C1C(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)OC2C=CCCSSCC(NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2)C(=O)N1[Si](C)(C)C(C)(C)C	4542.9	Standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,3TBDMS,isomer #2	CC=C1C(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)OC2C=CCCSSCC(NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2)C(=O)N1[Si](C)(C)C(C)(C)C	6526.8	Standard polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,3TBDMS,isomer #3	CC=C1C(=O)NC(C(C)C)C(=O)OC2C=CCCSSCC(C(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2	4706.7	Semi standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,3TBDMS,isomer #3	CC=C1C(=O)NC(C(C)C)C(=O)OC2C=CCCSSCC(C(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2	4604.2	Standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,3TBDMS,isomer #3	CC=C1C(=O)NC(C(C)C)C(=O)OC2C=CCCSSCC(C(=O)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C2	6561.8	Standard polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,3TBDMS,isomer #4	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)OC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4761.7	Semi standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,3TBDMS,isomer #4	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)OC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4605.6	Standard non polar	33892256
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide,3TBDMS,isomer #4	CC=C1NC(=O)C2CSSCCC=CC(CC(=O)N([Si](C)(C)C(C)(C)C)C(C(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)OC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)C1=O	6892.8	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide 10V, Positive-QTOF	splash10-0006-0000090000-4bcc653b08a1e6ad327e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide 20V, Positive-QTOF	splash10-0006-0000090000-4bcc653b08a1e6ad327e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide 40V, Positive-QTOF	splash10-0007-2000590000-2a7edb426803e02eaa67	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide 10V, Negative-QTOF	splash10-000i-0000090000-c2952b5aeeb7774ad423	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide 20V, Negative-QTOF	splash10-000i-0000090000-c2952b5aeeb7774ad423	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide 40V, Negative-QTOF	splash10-029b-0000490000-07cf673e8d9ab082abbd	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3307

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3425

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 Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide (HMDB0250632)

MOL for HMDB0250632 (Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide)

3D MOL for HMDB0250632 (Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide)

3D SDF for HMDB0250632 (Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide)

3D-SDF for HMDB0250632 (Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide)

PDB for HMDB0250632 (Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide)

3D PDB for HMDB0250632 (Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide)

SMILES for HMDB0250632 (Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide)

INCHI for HMDB0250632 (Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide)

Structure for HMDB0250632 (Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide)

3D Structure for HMDB0250632 (Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3¬¨¬®‚àö√ú5)-disulfide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra