NP-MRD: Showing NP-Card for Chetracin C (NP0010808)

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Record Information

Version

2.0

Created at

2021-01-05 20:38:39 UTC

Updated at

2021-07-15 17:07:08 UTC

NP-MRD ID

NP0010808

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chetracin C

Provided By

NPAtlas

Description

Chetracin C is found in Oidiodendron and Oidiodendron truncatum. Based on a literature review very few articles have been published on (1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,3S,11R,14S)-2-hydroxy-14-(hydroxymethyl)-19-methyl-13,18-dioxo-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0¹,¹².0³,¹¹.0⁴,⁹]Nonadeca-4,6,8-trien-3-yl]-14-(hydroxymethyl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0¹,¹².0³,¹¹.0⁴,⁹]Nonadeca-4,6,8-triene-13,18-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121343D          

 78 87  0  0  0  0            999 V2000
   -5.1045    2.6458    2.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4380    1.6547    1.5256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3119    1.9303    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378    3.0850    0.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613    0.8594   -0.0954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4243    0.8096   -1.7441 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5004    1.2737   -1.4303 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1595    0.0852    0.2049 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9902    0.2921    1.5725 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7184    0.0339    2.8551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9104    0.1692    3.9805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8321   -0.6642    1.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454   -1.7149    2.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436   -0.3889    0.5827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004   -1.1864    0.2098 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0030   -2.2024   -0.6927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272   -1.6761   -2.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2953   -2.1096   -3.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0327   -1.4183   -4.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821   -0.2541   -4.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8184    0.1734   -3.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0825   -0.5221   -1.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645   -0.2576   -0.5120 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7622   -0.6043   -0.4234 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1121   -1.8542   -1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8741   -3.1830   -0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354   -4.1632   -1.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738   -3.8131   -2.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325   -2.4845   -3.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8513   -1.5074   -2.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0470   -0.1216   -2.3261 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6344    0.4155   -1.0394 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7984    0.5855   -0.2423 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9013    1.4871   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810    2.1998   -1.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202    1.5990    0.6864 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4042    3.0304    0.8554 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3582    3.8148    1.3441 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3402    0.5694    0.1750 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8250   -1.4588    0.5317 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453   -1.8073    0.2619 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800   -0.3474    0.8303 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4234    0.1119    2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0557   -0.3254    3.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4730    1.0621    1.9774 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775    1.5727    3.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323   -0.7028    0.9772 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6477   -0.1243    1.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415    1.0794   -0.2028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7740    1.7088    0.9424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7652    2.6580    3.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8658    3.6654    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2010    2.5079    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0305   -1.0395    2.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6215    0.6459    2.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9819    0.3032    3.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715   -1.6015    1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568   -3.1439   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777   -3.0075   -3.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849   -1.7373   -5.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0634    0.3067   -5.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541    1.0983   -3.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3102   -3.5464   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314   -5.2054   -1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542   -4.5869   -3.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171   -2.2250   -3.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044    0.4210   -3.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    1.3756   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2969    3.0586    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6311    3.4186   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395    3.2807    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9237    2.6050    3.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711    1.5454    2.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778    0.8591    3.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -1.8144    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064   -0.6682    2.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476    1.8310   -1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987    1.6391    1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
 23 49  1  0  0  0  0
 49 50  1  0  0  0  0
  9  2  1  0  0  0  0
 23 15  1  0  0  0  0
 32 24  1  0  0  0  0
 42 33  1  0  0  0  0
 14  5  1  0  0  0  0
 22 17  1  0  0  0  0
 47 24  1  0  0  0  0
 49  5  1  0  0  0  0
 30 25  1  0  0  0  0
 45 36  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
 11 56  1  0  0  0  0
 15 57  1  1  0  0  0
 16 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
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 21 62  1  0  0  0  0
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 27 64  1  0  0  0  0
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 32 68  1  6  0  0  0
 37 69  1  0  0  0  0
 37 70  1  0  0  0  0
 38 71  1  0  0  0  0
 46 72  1  0  0  0  0
 46 73  1  0  0  0  0
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 47 75  1  1  0  0  0
 48 76  1  0  0  0  0
 49 77  1  6  0  0  0
 50 78  1  0  0  0  0
M  END

     RDKit          3D

 78 87  0  0  0  0  0  0  0  0999 V2000
   -5.1045    2.6458    2.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4380    1.6547    1.5256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3119    1.9303    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378    3.0850    0.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613    0.8594   -0.0954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4243    0.8096   -1.7441 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5004    1.2737   -1.4303 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1595    0.0852    0.2049 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9902    0.2921    1.5725 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7184    0.0339    2.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9104    0.1692    3.9805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8321   -0.6642    1.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454   -1.7149    2.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436   -0.3889    0.5827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004   -1.1864    0.2098 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0030   -2.2024   -0.6927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272   -1.6761   -2.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2953   -2.1096   -3.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0327   -1.4183   -4.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821   -0.2541   -4.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8184    0.1734   -3.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0825   -0.5221   -1.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645   -0.2576   -0.5120 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7622   -0.6043   -0.4234 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1121   -1.8542   -1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3354   -4.1632   -1.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738   -3.8131   -2.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325   -2.4845   -3.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8513   -1.5074   -2.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0470   -0.1216   -2.3261 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6344    0.4155   -1.0394 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7984    0.5855   -0.2423 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9013    1.4871   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810    2.1998   -1.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202    1.5990    0.6864 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4042    3.0304    0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582    3.8148    1.3441 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3402    0.5694    0.1750 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8250   -1.4588    0.5317 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453   -1.8073    0.2619 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800   -0.3474    0.8303 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4234    0.1119    2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0557   -0.3254    3.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4730    1.0621    1.9774 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775    1.5727    3.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323   -0.7028    0.9772 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6477   -0.1243    1.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415    1.0794   -0.2028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7740    1.7088    0.9424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7652    2.6580    3.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8658    3.6654    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2010    2.5079    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0305   -1.0395    2.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9819    0.3032    3.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715   -1.6015    1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568   -3.1439   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777   -3.0075   -3.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849   -1.7373   -5.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0634    0.3067   -5.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541    1.0983   -3.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3102   -3.5464   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314   -5.2054   -1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542   -4.5869   -3.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171   -2.2250   -3.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044    0.4210   -3.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    1.3756   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2969    3.0586    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6311    3.4186   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395    3.2807    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9237    2.6050    3.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711    1.5454    2.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778    0.8591    3.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -1.8144    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064   -0.6682    2.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476    1.8310   -1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987    1.6391    1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 23 22  1  6
 23 24  1  0
 24 25  1  6
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  1
 37 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 42 41  1  6
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 42 47  1  0
 47 48  1  0
 23 49  1  0
 49 50  1  0
  9  2  1  0
 23 15  1  0
 32 24  1  0
 42 33  1  0
 14  5  1  0
 22 17  1  0
 47 24  1  0
 49  5  1  0
 30 25  1  0
 45 36  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 15 57  1  1
 16 58  1  0
 18 59  1  0
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 27 64  1  0
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 29 66  1  0
 31 67  1  0
 32 68  1  6
 37 69  1  0
 37 70  1  0
 38 71  1  0
 46 72  1  0
 46 73  1  0
 46 74  1  0
 47 75  1  1
 48 76  1  0
 49 77  1  6
 50 78  1  0
M  END


  Mrv1652307012121343D          

 78 87  0  0  0  0            999 V2000
   -5.1045    2.6458    2.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4380    1.6547    1.5256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3119    1.9303    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378    3.0850    0.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613    0.8594   -0.0954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4243    0.8096   -1.7441 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5004    1.2737   -1.4303 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1595    0.0852    0.2049 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9902    0.2921    1.5725 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7184    0.0339    2.8551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9104    0.1692    3.9805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8321   -0.6642    1.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454   -1.7149    2.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436   -0.3889    0.5827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004   -1.1864    0.2098 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0030   -2.2024   -0.6927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272   -1.6761   -2.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2953   -2.1096   -3.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0327   -1.4183   -4.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821   -0.2541   -4.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8184    0.1734   -3.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0825   -0.5221   -1.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645   -0.2576   -0.5120 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7622   -0.6043   -0.4234 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1121   -1.8542   -1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8741   -3.1830   -0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354   -4.1632   -1.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738   -3.8131   -2.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325   -2.4845   -3.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8513   -1.5074   -2.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0470   -0.1216   -2.3261 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6344    0.4155   -1.0394 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7984    0.5855   -0.2423 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9013    1.4871   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810    2.1998   -1.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202    1.5990    0.6864 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4042    3.0304    0.8554 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3582    3.8148    1.3441 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3402    0.5694    0.1750 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8250   -1.4588    0.5317 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453   -1.8073    0.2619 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800   -0.3474    0.8303 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4234    0.1119    2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0557   -0.3254    3.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4730    1.0621    1.9774 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775    1.5727    3.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323   -0.7028    0.9772 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6477   -0.1243    1.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415    1.0794   -0.2028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7740    1.7088    0.9424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7652    2.6580    3.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8658    3.6654    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2010    2.5079    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0305   -1.0395    2.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9819    0.3032    3.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715   -1.6015    1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568   -3.1439   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777   -3.0075   -3.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849   -1.7373   -5.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0634    0.3067   -5.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541    1.0983   -3.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3102   -3.5464   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314   -5.2054   -1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542   -4.5869   -3.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171   -2.2250   -3.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044    0.4210   -3.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    1.3756   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2969    3.0586    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6311    3.4186   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395    3.2807    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9237    2.6050    3.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711    1.5454    2.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778    0.8591    3.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -1.8144    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064   -0.6682    2.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476    1.8310   -1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987    1.6391    1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
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 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
 23 49  1  0  0  0  0
 49 50  1  0  0  0  0
  9  2  1  0  0  0  0
 23 15  1  0  0  0  0
 32 24  1  0  0  0  0
 42 33  1  0  0  0  0
 14  5  1  0  0  0  0
 22 17  1  0  0  0  0
 47 24  1  0  0  0  0
 49  5  1  0  0  0  0
 30 25  1  0  0  0  0
 45 36  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
 11 56  1  0  0  0  0
 15 57  1  1  0  0  0
 16 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 66  1  0  0  0  0
 31 67  1  0  0  0  0
 32 68  1  6  0  0  0
 37 69  1  0  0  0  0
 37 70  1  0  0  0  0
 38 71  1  0  0  0  0
 46 72  1  0  0  0  0
 46 73  1  0  0  0  0
 46 74  1  0  0  0  0
 47 75  1  1  0  0  0
 48 76  1  0  0  0  0
 49 77  1  6  0  0  0
 50 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010808

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]12SSS[C@]3(N(C1=O)[C@@]1([H])N([H])C4=C([H])C([H])=C([H])C([H])=C4[C@]1([C@]3([H])O[H])[C@@]13C4=C([H])C([H])=C([H])C([H])=C4N([H])[C@]1([H])N1C(=O)[C@@]4(SSS[C@]1(C(=O)N4C([H])([H])[H])[C@@]3([H])O[H])C([H])([H])O[H])C(=O)N2C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H28N6O8S6/c1-33-23(43)29-17(39)27(13-7-3-5-9-15(13)31-19(27)35(29)21(41)25(33,11-37)45-49-47-29)28-14-8-4-6-10-16(14)32-20(28)36-22(42)26(12-38)34(2)24(44)30(36,18(28)40)48-50-46-26/h3-10,17-20,31-32,37-40H,11-12H2,1-2H3/t17-,18-,19+,20+,25-,26-,27+,28+,29-,30-/m0/s1

> <INCHI_KEY>
CZHZTVHMGFRKRJ-LRESJZTJSA-N

> <FORMULA>
C30H28N6O8S6

> <MOLECULAR_WEIGHT>
792.95

> <EXACT_MASS>
792.02928893

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
73.18360305327563

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,3S,11R,14S)-2-hydroxy-14-(hydroxymethyl)-19-methyl-13,18-dioxo-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0^{1,12}.0^{3,11}.0^{4,9}]nonadeca-4,6,8-trien-3-yl]-14-(hydroxymethyl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0^{1,12}.0^{3,11}.0^{4,9}]nonadeca-4,6,8-triene-13,18-dione

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.0734962286666674

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.305425513386652

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.770652202112611

> <JCHEM_PKA_STRONGEST_BASIC>
2.208893268857292

> <JCHEM_POLAR_SURFACE_AREA>
186.22

> <JCHEM_REFRACTIVITY>
191.31040000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,3S,11R,14S)-2-hydroxy-14-(hydroxymethyl)-19-methyl-13,18-dioxo-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0^{1,12}.0^{3,11}.0^{4,9}]nonadeca-4,6,8-trien-3-yl]-14-(hydroxymethyl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0^{1,12}.0^{3,11}.0^{4,9}]nonadeca-4,6,8-triene-13,18-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 87  0  0  0  0  0  0  0  0999 V2000
   -5.1045    2.6458    2.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4380    1.6547    1.5256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3119    1.9303    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378    3.0850    0.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613    0.8594   -0.0954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4243    0.8096   -1.7441 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5004    1.2737   -1.4303 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1595    0.0852    0.2049 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9902    0.2921    1.5725 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7184    0.0339    2.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9104    0.1692    3.9805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8321   -0.6642    1.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454   -1.7149    2.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436   -0.3889    0.5827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004   -1.1864    0.2098 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0030   -2.2024   -0.6927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272   -1.6761   -2.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2953   -2.1096   -3.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0327   -1.4183   -4.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821   -0.2541   -4.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8184    0.1734   -3.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0825   -0.5221   -1.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645   -0.2576   -0.5120 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7622   -0.6043   -0.4234 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1121   -1.8542   -1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8741   -3.1830   -0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354   -4.1632   -1.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738   -3.8131   -2.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325   -2.4845   -3.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8513   -1.5074   -2.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0470   -0.1216   -2.3261 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6344    0.4155   -1.0394 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7984    0.5855   -0.2423 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9013    1.4871   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810    2.1998   -1.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202    1.5990    0.6864 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4042    3.0304    0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582    3.8148    1.3441 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3402    0.5694    0.1750 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8250   -1.4588    0.5317 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453   -1.8073    0.2619 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800   -0.3474    0.8303 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4234    0.1119    2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0557   -0.3254    3.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4730    1.0621    1.9774 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775    1.5727    3.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323   -0.7028    0.9772 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6477   -0.1243    1.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415    1.0794   -0.2028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7740    1.7088    0.9424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7652    2.6580    3.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8658    3.6654    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2010    2.5079    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0305   -1.0395    2.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6215    0.6459    2.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9819    0.3032    3.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715   -1.6015    1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568   -3.1439   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777   -3.0075   -3.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849   -1.7373   -5.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0634    0.3067   -5.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541    1.0983   -3.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3102   -3.5464   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314   -5.2054   -1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542   -4.5869   -3.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171   -2.2250   -3.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044    0.4210   -3.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    1.3756   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2969    3.0586    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6311    3.4186   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395    3.2807    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9237    2.6050    3.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711    1.5454    2.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778    0.8591    3.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -1.8144    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064   -0.6682    2.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476    1.8310   -1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987    1.6391    1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 23 22  1  6
 23 24  1  0
 24 25  1  6
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  1
 37 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 42 41  1  6
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 42 47  1  0
 47 48  1  0
 23 49  1  0
 49 50  1  0
  9  2  1  0
 23 15  1  0
 32 24  1  0
 42 33  1  0
 14  5  1  0
 22 17  1  0
 47 24  1  0
 49  5  1  0
 30 25  1  0
 45 36  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 15 57  1  1
 16 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 26 63  1  0
 27 64  1  0
 28 65  1  0
 29 66  1  0
 31 67  1  0
 32 68  1  6
 37 69  1  0
 37 70  1  0
 38 71  1  0
 46 72  1  0
 46 73  1  0
 46 74  1  0
 47 75  1  1
 48 76  1  0
 49 77  1  6
 50 78  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -5.104   2.646   2.344  0.00  0.00           C+0
HETATM    2  N   UNK     0      -4.438   1.655   1.526  0.00  0.00           N+0
HETATM    3  C   UNK     0      -3.312   1.930   0.707  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.838   3.085   0.638  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.661   0.859  -0.095  0.00  0.00           C+0
HETATM    6  S   UNK     0      -3.424   0.810  -1.744  0.00  0.00           S+0
HETATM    7  S   UNK     0      -5.500   1.274  -1.430  0.00  0.00           S+0
HETATM    8  S   UNK     0      -6.160   0.085   0.205  0.00  0.00           S+0
HETATM    9  C   UNK     0      -4.990   0.292   1.573  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.718   0.034   2.855  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.910   0.169   3.981  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.832  -0.664   1.451  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.845  -1.715   2.135  0.00  0.00           O+0
HETATM   14  N   UNK     0      -2.744  -0.389   0.583  0.00  0.00           N+0
HETATM   15  C   UNK     0      -1.600  -1.186   0.210  0.00  0.00           C+0
HETATM   16  N   UNK     0      -2.003  -2.202  -0.693  0.00  0.00           N+0
HETATM   17  C   UNK     0      -1.827  -1.676  -2.002  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.295  -2.110  -3.250  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.033  -1.418  -4.412  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.282  -0.254  -4.357  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.818   0.173  -3.116  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.083  -0.522  -1.958  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.665  -0.258  -0.512  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.762  -0.604  -0.423  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.112  -1.854  -1.140  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.874  -3.183  -0.951  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.335  -4.163  -1.804  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.074  -3.813  -2.905  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.333  -2.485  -3.126  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.851  -1.507  -2.242  0.00  0.00           C+0
HETATM   31  N   UNK     0       2.047  -0.122  -2.326  0.00  0.00           N+0
HETATM   32  C   UNK     0       1.634   0.416  -1.039  0.00  0.00           C+0
HETATM   33  N   UNK     0       2.798   0.586  -0.242  0.00  0.00           N+0
HETATM   34  C   UNK     0       3.901   1.487  -0.350  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.981   2.200  -1.378  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.920   1.599   0.686  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.404   3.030   0.855  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.358   3.815   1.344  0.00  0.00           O+0
HETATM   39  S   UNK     0       6.340   0.569   0.175  0.00  0.00           S+0
HETATM   40  S   UNK     0       5.825  -1.459   0.532  0.00  0.00           S+0
HETATM   41  S   UNK     0       3.745  -1.807   0.262  0.00  0.00           S+0
HETATM   42  C   UNK     0       2.780  -0.347   0.830  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.423   0.112   2.052  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.056  -0.325   3.156  0.00  0.00           O+0
HETATM   45  N   UNK     0       4.473   1.062   1.977  0.00  0.00           N+0
HETATM   46  C   UNK     0       5.178   1.573   3.140  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.332  -0.703   0.977  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.648  -0.124   1.979  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.141   1.079  -0.203  0.00  0.00           C+0
HETATM   50  O   UNK     0      -0.774   1.709   0.942  0.00  0.00           O+0
HETATM   51  H   UNK     0      -4.765   2.658   3.386  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.866   3.665   1.926  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.201   2.508   2.239  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.030  -1.040   2.831  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.622   0.646   2.954  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.982   0.303   3.652  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.172  -1.601   1.140  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.357  -3.144  -0.487  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.878  -3.007  -3.312  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.385  -1.737  -5.384  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.063   0.307  -5.256  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.254   1.098  -3.157  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.310  -3.546  -0.103  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.131  -5.205  -1.629  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.454  -4.587  -3.604  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.917  -2.225  -3.999  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.404   0.421  -3.117  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.122   1.376  -1.273  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.297   3.059   1.507  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.631   3.419  -0.160  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.539   3.281   1.494  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.924   2.605   3.375  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.271   1.545   2.873  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.978   0.859   3.991  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.348  -1.814   1.223  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.506  -0.668   2.790  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.048   1.831  -1.023  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.399   1.639   1.708  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3    9                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   14   49                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12    2                                             
CONECT   10    9   11   54   55                                             
CONECT   11   10   56                                                       
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15    5                                                  
CONECT   15   14   16   23   57                                             
CONECT   16   15   17   58                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   59                                                  
CONECT   19   18   20   60                                                  
CONECT   20   19   21   61                                                  
CONECT   21   20   22   62                                                  
CONECT   22   21   23   17                                                  
CONECT   23   22   24   49   15                                             
CONECT   24   23   25   32   47                                             
CONECT   25   24   26   30                                                  
CONECT   26   25   27   63                                                  
CONECT   27   26   28   64                                                  
CONECT   28   27   29   65                                                  
CONECT   29   28   30   66                                                  
CONECT   30   29   31   25                                                  
CONECT   31   30   32   67                                                  
CONECT   32   31   33   24   68                                             
CONECT   33   32   34   42                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   39   45                                             
CONECT   37   36   38   69   70                                             
CONECT   38   37   71                                                       
CONECT   39   36   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   47   33                                             
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   36                                                  
CONECT   46   45   72   73   74                                             
CONECT   47   42   48   24   75                                             
CONECT   48   47   76                                                       
CONECT   49   23   50    5   77                                             
CONECT   50   49   78                                                       
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54   10                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   37                                                            
CONECT   70   37                                                            
CONECT   71   38                                                            
CONECT   72   46                                                            
CONECT   73   46                                                            
CONECT   74   46                                                            
CONECT   75   47                                                            
CONECT   76   48                                                            
CONECT   77   49                                                            
CONECT   78   50                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  174    0
END

RDKit          3D

78 87  0  0  0  0  0  0  0  0999 V2000
   -5.1045    2.6458    2.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4380    1.6547    1.5256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3119    1.9303    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378    3.0850    0.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613    0.8594   -0.0954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4243    0.8096   -1.7441 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5004    1.2737   -1.4303 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1595    0.0852    0.2049 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9902    0.2921    1.5725 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7184    0.0339    2.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9104    0.1692    3.9805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8321   -0.6642    1.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454   -1.7149    2.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7984    0.5855   -0.2423 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9013    1.4871   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1775    1.5727    3.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323   -0.7028    0.9772 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6477   -0.1243    1.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415    1.0794   -0.2028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7740    1.7088    0.9424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7652    2.6580    3.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8658    3.6654    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2010    2.5079    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0305   -1.0395    2.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6215    0.6459    2.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9819    0.3032    3.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715   -1.6015    1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568   -3.1439   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777   -3.0075   -3.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849   -1.7373   -5.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0634    0.3067   -5.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541    1.0983   -3.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3102   -3.5464   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314   -5.2054   -1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542   -4.5869   -3.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171   -2.2250   -3.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044    0.4210   -3.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    1.3756   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2969    3.0586    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6311    3.4186   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3987    1.6391    1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₂₈N₆O₈S₆

Average Mass

792.9500 Da

Monoisotopic Mass

792.02929 Da

IUPAC Name

(1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,3S,11R,14S)-2-hydroxy-14-(hydroxymethyl)-19-methyl-13,18-dioxo-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0^{1,12}.0^{3,11}.0^{4,9}]nonadeca-4,6,8-trien-3-yl]-14-(hydroxymethyl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.0^{1,12}.0^{3,11}.0^{4,9}]nonadeca-4,6,8-triene-13,18-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CN1C(=O)[C@]23SSS[C@@]1(CO)C(=O)N2[C@H]1NC2=CC=CC=C2[C@]1([C@@H]3O)[C@]12[C@H](O)[C@]34SSS[C@](CO)(N(C)C3=O)C(=O)N4[C@H]1NC1=CC=CC=C21

InChI Identifier

InChI=1S/C30H28N6O8S6/c1-33-23(43)29-17(39)27(13-7-3-5-9-15(13)31-19(27)35(29)21(41)25(33,11-37)45-49-47-29)28-14-8-4-6-10-16(14)32-20(28)36-22(42)26(12-38)34(2)24(44)30(36,18(28)40)48-50-46-26/h3-10,17-20,31-32,37-40H,11-12H2,1-2H3/t17-,18-,19+,20+,25-,26-,27+,28+,29-,30-/m0/s1

InChI Key

CZHZTVHMGFRKRJ-LRESJZTJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Oidiodendron	NPAtlas	22583079
Oidiodendron truncatum	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	2.17	ALOGPS
logP	2.07	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	12.77	ChemAxon
pKa (Strongest Basic)	2.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	186.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	191.31 m³·mol⁻¹	ChemAxon
Polarizability	73.18 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA003661

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436652

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

59051616

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Chetracin C (NP0010808)

MOL for NP0010808 (Chetracin C)

3D MOL for NP0010808 (Chetracin C)

3D SDF for NP0010808 (Chetracin C)

3D-SDF for NP0010808 (Chetracin C)

PDB for NP0010808 (Chetracin C)

3D PDB for NP0010808 (Chetracin C)

SMILES for NP0010808 (Chetracin C)

INCHI for NP0010808 (Chetracin C)

Structure for NP0010808 (Chetracin C)

3D Structure for NP0010808 (Chetracin C)