NP-MRD: Showing NP-Card for Ustiloxin C (NP0022713)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 07:53:47 UTC

Updated at

2021-07-15 17:39:47 UTC

NP-MRD ID

NP0022713

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ustiloxin C

Provided By

NPAtlas

Description

Ustiloxin C is found in Ustilaginoidea virens. Based on a literature review a small amount of articles have been published on Ustiloxin C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105373D          

 72 73  0  0  0  0            999 V2000
    3.2240    2.8101   -2.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2179    1.6040   -1.8363 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0610    1.6750   -0.8789 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2569    2.9170   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430    1.8990   -1.5975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575    1.4763   -1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626    0.1875   -1.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039   -0.0091   -1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1492    1.1343   -0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9281    0.8623   -0.7216 S   0  0  2  0  0  4  0  0  0  0  0  0
   -5.5400    2.0355   -1.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2055    1.4005    0.9974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3593    0.5841    1.9470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5334    0.9519    3.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823    2.4155   -1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3404    2.5682   -1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480    3.9109   -1.3828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829   -1.2649   -0.9595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5525   -1.7689   -2.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4890   -2.4241   -0.2288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3586   -3.6029   -0.4762 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7510   -4.7570    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3270   -2.2494    1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074   -2.8594    1.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783   -1.5323    1.9370 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511   -1.5604    1.9538 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7368   -2.4603    1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120   -0.1604    2.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    0.3359    3.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384    0.6864    0.9822 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9972    0.4782   -0.0001 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3068    0.2958    0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3550    0.6513    1.9175 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -0.2267    0.1042 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6732   -0.3383    0.8857 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7944   -0.9165    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5759   -1.2278   -1.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0467   -1.1264    0.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706    3.0923   -2.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    3.6523   -2.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    2.5062   -3.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    0.7038   -2.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966    1.6318   -1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550    3.5908   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    2.6013    0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182    3.4578    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405   -0.6818   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0427    2.4822    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2664    1.2164    1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905   -0.4933    1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2738    0.6966    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800    1.9605    3.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703    3.2612   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404    4.2524   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0696   -1.0592   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4894   -1.5684   -2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383   -2.7394   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299   -3.7293   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3222   -5.0131    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616   -4.6569    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473   -5.6635   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663   -0.8049    2.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958   -2.0018    2.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -2.4448    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4458   -3.5118    1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342   -2.3022   -0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359    1.6286    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441   -0.3979   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4745   -0.5600   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4232   -1.0146    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581    0.6281    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9013   -1.1143    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 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
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 31  3  1  0  0  0  0
 16  6  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
  2 43  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  7 47  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 55  1  1  0  0  0
 19 56  1  0  0  0  0
 20 57  1  6  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 63  1  1  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 30 67  1  0  0  0  0
 31 68  1  6  0  0  0
 34 69  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 38 72  1  0  0  0  0
M  END

     RDKit          3D

 72 73  0  0  0  0  0  0  0  0999 V2000
    3.2240    2.8101   -2.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2179    1.6040   -1.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0610    1.6750   -0.8789 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2569    2.9170   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430    1.8990   -1.5975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575    1.4763   -1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626    0.1875   -1.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039   -0.0091   -1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1492    1.1343   -0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9281    0.8623   -0.7216 S   0  0  0  0  0  4  0  0  0  0  0  0
   -5.5400    2.0355   -1.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2055    1.4005    0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593    0.5841    1.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5334    0.9519    3.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823    2.4155   -1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3404    2.5682   -1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480    3.9109   -1.3828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829   -1.2649   -0.9595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5525   -1.7689   -2.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4890   -2.4241   -0.2288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3586   -3.6029   -0.4762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510   -4.7570    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3270   -2.2494    1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074   -2.8594    1.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783   -1.5323    1.9370 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511   -1.5604    1.9538 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7368   -2.4603    1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120   -0.1604    2.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    0.3359    3.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384    0.6864    0.9822 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9972    0.4782   -0.0001 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3068    0.2958    0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3550    0.6513    1.9175 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -0.2267    0.1042 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6732   -0.3383    0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7944   -0.9165    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5759   -1.2278   -1.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0467   -1.1264    0.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706    3.0923   -2.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    3.6523   -2.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    2.5062   -3.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    0.7038   -2.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966    1.6318   -1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550    3.5908   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    2.6013    0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182    3.4578    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405   -0.6818   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0427    2.4822    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2664    1.2164    1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905   -0.4933    1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2738    0.6966    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800    1.9605    3.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703    3.2612   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404    4.2524   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0696   -1.0592   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4894   -1.5684   -2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383   -2.7394   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299   -3.7293   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3222   -5.0131    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616   -4.6569    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473   -5.6635   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663   -0.8049    2.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958   -2.0018    2.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -2.4448    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4458   -3.5118    1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342   -2.3022   -0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359    1.6286    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441   -0.3979   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4745   -0.5600   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4232   -1.0146    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581    0.6281    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9013   -1.1143    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  1
 12 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  2  0
 16 17  1  0
  8 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 31  3  1  0
 16  6  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  4 44  1  0
  4 45  1  0
  4 46  1  0
  7 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 17 54  1  0
 18 55  1  1
 19 56  1  0
 20 57  1  6
 21 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 25 62  1  0
 26 63  1  1
 27 64  1  0
 27 65  1  0
 27 66  1  0
 30 67  1  0
 31 68  1  6
 34 69  1  0
 35 70  1  0
 35 71  1  0
 38 72  1  0
M  END


  Mrv1652306242105373D          

 72 73  0  0  0  0            999 V2000
    3.2240    2.8101   -2.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2179    1.6040   -1.8363 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0610    1.6750   -0.8789 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2569    2.9170   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430    1.8990   -1.5975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575    1.4763   -1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626    0.1875   -1.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039   -0.0091   -1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1492    1.1343   -0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9281    0.8623   -0.7216 S   0  0  2  0  0  4  0  0  0  0  0  0
   -5.5400    2.0355   -1.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2055    1.4005    0.9974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3593    0.5841    1.9470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5334    0.9519    3.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823    2.4155   -1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3404    2.5682   -1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480    3.9109   -1.3828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829   -1.2649   -0.9595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5525   -1.7689   -2.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4890   -2.4241   -0.2288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3586   -3.6029   -0.4762 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7510   -4.7570    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3270   -2.2494    1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074   -2.8594    1.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783   -1.5323    1.9370 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511   -1.5604    1.9538 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7368   -2.4603    1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120   -0.1604    2.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    0.3359    3.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384    0.6864    0.9822 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9972    0.4782   -0.0001 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3068    0.2958    0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3550    0.6513    1.9175 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -0.2267    0.1042 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6732   -0.3383    0.8857 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7944   -0.9165    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5759   -1.2278   -1.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0467   -1.1264    0.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706    3.0923   -2.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    3.6523   -2.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    2.5062   -3.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    0.7038   -2.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966    1.6318   -1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550    3.5908   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    2.6013    0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182    3.4578    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405   -0.6818   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0427    2.4822    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2664    1.2164    1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905   -0.4933    1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2738    0.6966    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800    1.9605    3.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703    3.2612   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404    4.2524   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0696   -1.0592   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4894   -1.5684   -2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383   -2.7394   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299   -3.7293   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3222   -5.0131    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616   -4.6569    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473   -5.6635   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663   -0.8049    2.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958   -2.0018    2.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -2.4448    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4458   -3.5118    1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342   -2.3022   -0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359    1.6286    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441   -0.3979   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4745   -0.5600   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4232   -1.0146    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581    0.6281    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9013   -1.1143    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 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
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 31  3  1  0  0  0  0
 16  6  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
  2 43  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  7 47  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 55  1  1  0  0  0
 19 56  1  0  0  0  0
 20 57  1  6  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 63  1  1  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 30 67  1  0  0  0  0
 31 68  1  6  0  0  0
 34 69  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 38 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022713

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])N([H])C(=O)[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C([H])([H])[H])[C@]([H])(O[H])C2=C(C([H])=C(O[H])C(O[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[H])=C2[H])[S@](=O)C([H])([H])C([H])([H])O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H34N4O10S/c1-5-23(3)19(22(35)25-10-16(30)31)27-20(33)11(2)26-21(34)17(24-4)18(32)12-8-14(37-23)13(29)9-15(12)38(36)7-6-28/h8-9,11,17-19,24,28-29,32H,5-7,10H2,1-4H3,(H,25,35)(H,26,34)(H,27,33)(H,30,31)/t11-,17-,18+,19+,23+,38+/m0/s1

> <INCHI_KEY>
GLUWKRSBTMPQNR-BYYFVTDDSA-N

> <FORMULA>
C23H34N4O10S

> <MOLECULAR_WEIGHT>
558.6

> <EXACT_MASS>
558.199564485

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
55.04686566562208

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(3R,4S,7S,10S,11R)-3-ethyl-11,15-dihydroxy-13-[(R)-2-hydroxyethanesulfinyl]-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-4-yl]formamido}acetic acid

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-5.6333660238243946

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.268012707066951

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1051609290042164

> <JCHEM_PKA_STRONGEST_BASIC>
7.456519901611581

> <JCHEM_POLAR_SURFACE_AREA>
223.61999999999998

> <JCHEM_REFRACTIVITY>
134.54069999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(3R,4S,7S,10S,11R)-3-ethyl-11,15-dihydroxy-13-[(R)-2-hydroxyethanesulfinyl]-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-4-yl]formamido}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 73  0  0  0  0  0  0  0  0999 V2000
    3.2240    2.8101   -2.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2179    1.6040   -1.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0610    1.6750   -0.8789 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2569    2.9170   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430    1.8990   -1.5975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575    1.4763   -1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626    0.1875   -1.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039   -0.0091   -1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1492    1.1343   -0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9281    0.8623   -0.7216 S   0  0  0  0  0  4  0  0  0  0  0  0
   -5.5400    2.0355   -1.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2055    1.4005    0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593    0.5841    1.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5334    0.9519    3.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823    2.4155   -1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3404    2.5682   -1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480    3.9109   -1.3828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829   -1.2649   -0.9595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5525   -1.7689   -2.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4890   -2.4241   -0.2288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3586   -3.6029   -0.4762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510   -4.7570    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3270   -2.2494    1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074   -2.8594    1.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783   -1.5323    1.9370 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511   -1.5604    1.9538 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7368   -2.4603    1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120   -0.1604    2.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    0.3359    3.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384    0.6864    0.9822 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9972    0.4782   -0.0001 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3068    0.2958    0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3550    0.6513    1.9175 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -0.2267    0.1042 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6732   -0.3383    0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7944   -0.9165    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5759   -1.2278   -1.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0467   -1.1264    0.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706    3.0923   -2.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    3.6523   -2.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    2.5062   -3.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    0.7038   -2.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966    1.6318   -1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550    3.5908   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    2.6013    0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182    3.4578    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405   -0.6818   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0427    2.4822    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2664    1.2164    1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905   -0.4933    1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2738    0.6966    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800    1.9605    3.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703    3.2612   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404    4.2524   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0696   -1.0592   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4894   -1.5684   -2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383   -2.7394   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299   -3.7293   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3222   -5.0131    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616   -4.6569    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473   -5.6635   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663   -0.8049    2.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958   -2.0018    2.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -2.4448    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4458   -3.5118    1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342   -2.3022   -0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359    1.6286    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441   -0.3979   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4745   -0.5600   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4232   -1.0146    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581    0.6281    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9013   -1.1143    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  1
 12 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  2  0
 16 17  1  0
  8 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 31  3  1  0
 16  6  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  4 44  1  0
  4 45  1  0
  4 46  1  0
  7 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 17 54  1  0
 18 55  1  1
 19 56  1  0
 20 57  1  6
 21 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 25 62  1  0
 26 63  1  1
 27 64  1  0
 27 65  1  0
 27 66  1  0
 30 67  1  0
 31 68  1  6
 34 69  1  0
 35 70  1  0
 35 71  1  0
 38 72  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       3.224   2.810  -2.770  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.218   1.604  -1.836  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.061   1.675  -0.879  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.257   2.917  -0.036  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.843   1.899  -1.597  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.458   1.476  -1.407  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.963   0.188  -1.315  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.304  -0.009  -1.107  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.149   1.134  -0.997  0.00  0.00           C+0
HETATM   10  S   UNK     0      -4.928   0.862  -0.722  0.00  0.00           S+0
HETATM   11  O   UNK     0      -5.540   2.035  -1.510  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.205   1.401   0.997  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.359   0.584   1.947  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.533   0.952   3.261  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.682   2.416  -1.089  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.340   2.568  -1.293  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.948   3.911  -1.383  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.083  -1.265  -0.960  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.553  -1.769  -2.182  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.489  -2.424  -0.229  0.00  0.00           C+0
HETATM   21  N   UNK     0      -3.359  -3.603  -0.476  0.00  0.00           N+0
HETATM   22  C   UNK     0      -2.751  -4.757   0.113  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.327  -2.249   1.226  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.207  -2.859   1.967  0.00  0.00           O+0
HETATM   25  N   UNK     0      -1.378  -1.532   1.937  0.00  0.00           N+0
HETATM   26  C   UNK     0       0.051  -1.560   1.954  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.737  -2.460   1.010  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.512  -0.160   2.004  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.506   0.336   3.201  0.00  0.00           O+0
HETATM   30  N   UNK     0       0.938   0.686   0.982  0.00  0.00           N+0
HETATM   31  C   UNK     0       1.997   0.478  -0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.307   0.296   0.681  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.355   0.651   1.918  0.00  0.00           O+0
HETATM   34  N   UNK     0       4.469  -0.227   0.104  0.00  0.00           N+0
HETATM   35  C   UNK     0       5.673  -0.338   0.886  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.794  -0.917   0.102  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.576  -1.228  -1.095  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.047  -1.126   0.614  0.00  0.00           O+0
HETATM   39  H   UNK     0       4.271   3.092  -2.937  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.671   3.652  -2.370  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.798   2.506  -3.753  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.123   0.704  -2.447  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.197   1.632  -1.289  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.055   3.591  -0.416  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.642   2.601   0.978  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.318   3.458   0.178  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.241  -0.682  -1.500  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.043   2.482   1.111  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.266   1.216   1.299  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.590  -0.493   1.851  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.274   0.697   1.654  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.480   1.960   3.286  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.370   3.261  -1.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.040   4.252  -1.548  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.070  -1.059  -0.405  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.489  -1.568  -2.368  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.538  -2.739  -0.749  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.330  -3.729  -1.524  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.322  -5.013   1.034  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.662  -4.657   0.294  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.847  -5.664  -0.555  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.766  -0.805   2.641  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.296  -2.002   2.992  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.833  -2.445   1.306  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.446  -3.512   1.325  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.634  -2.302  -0.048  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.436   1.629   0.884  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.844  -0.398  -0.650  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.474  -0.560  -0.873  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.423  -1.015   1.750  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.958   0.628   1.336  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.901  -1.114   0.097  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3   42   43                                             
CONECT    3    2    4    5   31                                             
CONECT    4    3   44   45   46                                             
CONECT    5    3    6                                                       
CONECT    6    5    7   16                                                  
CONECT    7    6    8   47                                                  
CONECT    8    7    9   18                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   48   49                                             
CONECT   13   12   14   50   51                                             
CONECT   14   13   52                                                       
CONECT   15    9   16   53                                                  
CONECT   16   15   17    6                                                  
CONECT   17   16   54                                                       
CONECT   18    8   19   20   55                                             
CONECT   19   18   56                                                       
CONECT   20   18   21   23   57                                             
CONECT   21   20   22   58                                                  
CONECT   22   21   59   60   61                                             
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   62                                                  
CONECT   26   25   27   28   63                                             
CONECT   27   26   64   65   66                                             
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   67                                                  
CONECT   31   30   32    3   68                                             
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   69                                                  
CONECT   35   34   36   70   71                                             
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   72                                                       
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    2                                                            
CONECT   43    2                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    7                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   30                                                            
CONECT   68   31                                                            
CONECT   69   34                                                            
CONECT   70   35                                                            
CONECT   71   35                                                            
CONECT   72   38                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  146    0
END

RDKit          3D

72 73  0  0  0  0  0  0  0  0999 V2000
    3.2240    2.8101   -2.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2179    1.6040   -1.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0610    1.6750   -0.8789 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2569    2.9170   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430    1.8990   -1.5975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575    1.4763   -1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626    0.1875   -1.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039   -0.0091   -1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1492    1.1343   -0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9281    0.8623   -0.7216 S   0  0  0  0  0  4  0  0  0  0  0  0
   -5.5400    2.0355   -1.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2055    1.4005    0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593    0.5841    1.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5334    0.9519    3.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823    2.4155   -1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3404    2.5682   -1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480    3.9109   -1.3828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829   -1.2649   -0.9595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5525   -1.7689   -2.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4890   -2.4241   -0.2288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3586   -3.6029   -0.4762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510   -4.7570    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3270   -2.2494    1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074   -2.8594    1.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783   -1.5323    1.9370 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511   -1.5604    1.9538 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7368   -2.4603    1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120   -0.1604    2.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    0.3359    3.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384    0.6864    0.9822 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9972    0.4782   -0.0001 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3068    0.2958    0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3550    0.6513    1.9175 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -0.2267    0.1042 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6732   -0.3383    0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7944   -0.9165    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5759   -1.2278   -1.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0467   -1.1264    0.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706    3.0923   -2.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    3.6523   -2.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    2.5062   -3.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    0.7038   -2.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966    1.6318   -1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550    3.5908   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    2.6013    0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182    3.4578    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405   -0.6818   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0427    2.4822    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2664    1.2164    1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905   -0.4933    1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2738    0.6966    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800    1.9605    3.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703    3.2612   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404    4.2524   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0696   -1.0592   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4894   -1.5684   -2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383   -2.7394   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299   -3.7293   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3222   -5.0131    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616   -4.6569    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473   -5.6635   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663   -0.8049    2.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958   -2.0018    2.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -2.4448    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4458   -3.5118    1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342   -2.3022   -0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359    1.6286    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441   -0.3979   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4745   -0.5600   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4232   -1.0146    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581    0.6281    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9013   -1.1143    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  1
 12 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  2  0
 16 17  1  0
  8 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 31  3  1  0
 16  6  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  4 44  1  0
  4 45  1  0
  4 46  1  0
  7 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 17 54  1  0
 18 55  1  1
 19 56  1  0
 20 57  1  6
 21 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 25 62  1  0
 26 63  1  1
 27 64  1  0
 27 65  1  0
 27 66  1  0
 30 67  1  0
 31 68  1  6
 34 69  1  0
 35 70  1  0
 35 71  1  0
 38 72  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-({[(3R,4S,7S,10S,11R)-3-ethyl-6,9,11,15-tetrahydroxy-13-[(R)-2-hydroxyethanesulfinyl]-3,7-dimethyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-4-yl](hydroxy)methylidene}amino)acetate	Generator
2-({[(3R,4S,7S,10S,11R)-3-ethyl-6,9,11,15-tetrahydroxy-13-[(R)-2-hydroxyethanesulphinyl]-3,7-dimethyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-4-yl](hydroxy)methylidene}amino)acetate	Generator
2-({[(3R,4S,7S,10S,11R)-3-ethyl-6,9,11,15-tetrahydroxy-13-[(R)-2-hydroxyethanesulphinyl]-3,7-dimethyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-4-yl](hydroxy)methylidene}amino)acetic acid	Generator

Chemical Formula

C₂₃H₃₄N₄O₁₀S

Average Mass

558.6000 Da

Monoisotopic Mass

558.19956 Da

IUPAC Name

2-{[(3R,4S,7S,10S,11R)-3-ethyl-11,15-dihydroxy-13-[(R)-2-hydroxyethanesulfinyl]-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-4-yl]formamido}acetic acid

Traditional Name

{[(3R,4S,7S,10S,11R)-3-ethyl-11,15-dihydroxy-13-[(R)-2-hydroxyethanesulfinyl]-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-4-yl]formamido}acetic acid

CAS Registry Number

Not Available

SMILES

CC[C@@]1(C)OC2=C(O)C=C(C(=C2)[C@@H](O)[C@H](NC)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)NCC(O)=O)[S@](=O)CCO

InChI Identifier

InChI=1S/C23H34N4O10S/c1-5-23(3)19(22(35)25-10-16(30)31)27-20(33)11(2)26-21(34)17(24-4)18(32)12-8-14(37-23)13(29)9-15(12)38(36)7-6-28/h8-9,11,17-19,24,28-29,32H,5-7,10H2,1-4H3,(H,25,35)(H,26,34)(H,27,33)(H,30,31)/t11-,17-,18+,19+,23+,38+/m0/s1

InChI Key

GLUWKRSBTMPQNR-BYYFVTDDSA-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
Ustilaginoidea virens	NPAtlas	8071121

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	-1	ALOGPS
logP	-5.6	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.11	ChemAxon
pKa (Strongest Basic)	7.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	223.62 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	134.54 m³·mol⁻¹	ChemAxon
Polarizability	55.05 Å³	ChemAxon
Number of Rings	2	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

NPA016632

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016648

Chemspider ID

8183500

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10007920

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Ustiloxin C (NP0022713)

MOL for NP0022713 (Ustiloxin C)

3D MOL for NP0022713 (Ustiloxin C)

3D SDF for NP0022713 (Ustiloxin C)

3D-SDF for NP0022713 (Ustiloxin C)

PDB for NP0022713 (Ustiloxin C)

3D PDB for NP0022713 (Ustiloxin C)

SMILES for NP0022713 (Ustiloxin C)

INCHI for NP0022713 (Ustiloxin C)

Structure for NP0022713 (Ustiloxin C)

3D Structure for NP0022713 (Ustiloxin C)