NP-MRD: Showing NP-Card for Moriniafungin G (NP0020531)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-01-06 05:56:35 UTC

Updated at

2021-07-15 17:33:55 UTC

NP-MRD ID

NP0020531

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Moriniafungin G

Provided By

NPAtlas

Description

Moriniafungin G is found in Curvularia. It was first documented in 2019 (PMID: 31478377).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107523D          

107112  0  0  0  0            999 V2000
    3.7666    3.0033   -2.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    3.0243   -1.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9740    2.2248   -1.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9349    1.5292   -3.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    2.2520   -1.0377 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2442    1.3476   -1.3744 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8913   -0.1198   -1.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3397   -0.5794   -0.0751 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0137   -2.0369   -0.0769 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0217   -2.4896   -1.0689 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6480   -2.0102   -1.0891 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7021   -2.2714    0.0064 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4174   -1.7233   -0.3320 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911   -1.8956    0.8280 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5775   -1.7964    1.9112 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730   -1.6453    1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8212   -1.0914    1.8774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978   -0.7551    0.9225 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2273    0.2608    1.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109   -1.2277    1.5444 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2578   -0.2501    2.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307    0.0891    1.9681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8518    0.7044    0.6521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0909    1.9505    0.4357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3493    2.5914   -0.8683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9799    4.0460   -0.9820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9482    4.7741    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878    4.6046   -1.9762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0050    3.4701   -2.2172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8722    2.7190   -0.9580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5123    1.3614   -0.8742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8961    1.4318   -1.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5241    2.5289   -1.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5832    0.2847   -1.7003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901    0.3268   -1.6030 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8609   -0.2881   -0.4755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8449   -1.2803    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7123   -0.5276    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7855   -1.0440    1.6455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7664   -2.5647    1.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1790   -0.6499    1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897    0.9259    0.5585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9811    1.7890    1.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8083    2.6968    1.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7902    1.7947    2.9077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574   -2.1298    2.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -3.3617    1.9101 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2997   -4.4529    2.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -3.2323    0.7820 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3870   -3.4300   -0.4565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -4.5600   -1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875    3.2198   -3.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231    2.0360   -2.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0726    3.8220   -2.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4936    3.3125   -1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7719    2.0935    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6190    1.6476   -2.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0767    1.5471   -0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8170   -0.6844   -1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1237   -0.2649   -2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5253    0.0620    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1893   -0.4243    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0320   -2.5367   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8631   -2.3976    0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4476   -2.3388   -2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0381   -3.6362   -1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644   -2.4435   -2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6632   -0.8982   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978   -3.3720    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689   -0.3469   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638    1.1606    1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1355   -1.8280    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516   -0.7885    2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145    0.7879    2.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153    1.7170    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    2.6535    1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844    2.0908   -1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824    4.1404   -1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308    4.6339    0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0256    4.4317    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484    5.8451    0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251    5.4256   -1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229    4.9586   -2.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9611    3.9902   -2.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6696    2.8854   -3.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1654    3.3312   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2435   -0.6119   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0955    0.7023   -2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3892   -0.4099   -2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313   -0.6753   -0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8183   -2.3591   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6315   -0.6934    2.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4089   -2.9498    0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3094   -2.8537    2.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7636   -2.9860    1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2973    0.3981    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8147   -0.7944    2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5902   -1.3614    0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6656    2.6390    3.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021   -3.5673    1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151   -4.0307    3.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2647   -4.9122    2.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159   -5.2034    2.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508   -4.0170    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214   -5.4819   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706   -4.3652   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944   -4.6171   -2.0946 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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 14 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
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 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  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 20 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 16 12  1  0  0  0  0
 36 23  1  0  0  0  0
 49 14  1  0  0  0  0
 42 23  1  0  0  0  0
 30 25  1  0  0  0  0
 42 31  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  5 55  1  0  0  0  0
  5 56  1  0  0  0  0
  6 57  1  0  0  0  0
  6 58  1  0  0  0  0
  7 59  1  0  0  0  0
  7 60  1  0  0  0  0
  8 61  1  0  0  0  0
  8 62  1  0  0  0  0
  9 63  1  0  0  0  0
  9 64  1  0  0  0  0
 10 65  1  0  0  0  0
 10 66  1  0  0  0  0
 11 67  1  0  0  0  0
 11 68  1  0  0  0  0
 12 69  1  1  0  0  0
 18 70  1  6  0  0  0
 19 71  1  0  0  0  0
 20 72  1  6  0  0  0
 22 73  1  0  0  0  0
 22 74  1  0  0  0  0
 24 75  1  0  0  0  0
 24 76  1  0  0  0  0
 25 77  1  6  0  0  0
 26 78  1  6  0  0  0
 27 79  1  0  0  0  0
 27 80  1  0  0  0  0
 27 81  1  0  0  0  0
 28 82  1  0  0  0  0
 28 83  1  0  0  0  0
 29 84  1  0  0  0  0
 29 85  1  0  0  0  0
 30 86  1  1  0  0  0
 34 87  1  0  0  0  0
 35 88  1  0  0  0  0
 35 89  1  0  0  0  0
 36 90  1  6  0  0  0
 37 91  1  0  0  0  0
 39 92  1  1  0  0  0
 40 93  1  0  0  0  0
 40 94  1  0  0  0  0
 40 95  1  0  0  0  0
 41 96  1  0  0  0  0
 41 97  1  0  0  0  0
 41 98  1  0  0  0  0
 45 99  1  0  0  0  0
 47100  1  6  0  0  0
 48101  1  0  0  0  0
 48102  1  0  0  0  0
 48103  1  0  0  0  0
 49104  1  1  0  0  0
 51105  1  0  0  0  0
 51106  1  0  0  0  0
 51107  1  0  0  0  0
M  END

     RDKit          3D

107112  0  0  0  0  0  0  0  0999 V2000
    3.7666    3.0033   -2.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    3.0243   -1.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9740    2.2248   -1.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9349    1.5292   -3.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    2.2520   -1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2442    1.3476   -1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8913   -0.1198   -1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3397   -0.5794   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0137   -2.0369   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0217   -2.4896   -1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -2.0102   -1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021   -2.2714    0.0064 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4174   -1.7233   -0.3320 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911   -1.8956    0.8280 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5775   -1.7964    1.9112 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730   -1.6453    1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8212   -1.0914    1.8774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978   -0.7551    0.9225 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2273    0.2608    1.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109   -1.2277    1.5444 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2578   -0.2501    2.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307    0.0891    1.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518    0.7044    0.6521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0909    1.9505    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493    2.5914   -0.8683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9799    4.0460   -0.9820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9482    4.7741    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878    4.6046   -1.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0050    3.4701   -2.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8722    2.7190   -0.9580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5123    1.3614   -0.8742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8961    1.4318   -1.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5241    2.5289   -1.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5832    0.2847   -1.7003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901    0.3268   -1.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -0.2881   -0.4755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8449   -1.2803    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7123   -0.5276    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7855   -1.0440    1.6455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7664   -2.5647    1.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1790   -0.6499    1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897    0.9259    0.5585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9811    1.7890    1.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8083    2.6968    1.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7902    1.7947    2.9077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574   -2.1298    2.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -3.3617    1.9101 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2997   -4.4529    2.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -3.2323    0.7820 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3870   -3.4300   -0.4565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -4.5600   -1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875    3.2198   -3.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231    2.0360   -2.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0726    3.8220   -2.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4936    3.3125   -1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7719    2.0935    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6190    1.6476   -2.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0767    1.5471   -0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8170   -0.6844   -1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1237   -0.2649   -2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5253    0.0620    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1893   -0.4243    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0320   -2.5367   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8631   -2.3976    0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4476   -2.3388   -2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0381   -3.6362   -1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644   -2.4435   -2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6632   -0.8982   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978   -3.3720    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689   -0.3469   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638    1.1606    1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1355   -1.8280    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516   -0.7885    2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145    0.7879    2.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153    1.7170    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    2.6535    1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844    2.0908   -1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824    4.1404   -1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308    4.6339    0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0256    4.4317    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484    5.8451    0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251    5.4256   -1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229    4.9586   -2.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9611    3.9902   -2.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6696    2.8854   -3.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1654    3.3312   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2435   -0.6119   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0955    0.7023   -2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3892   -0.4099   -2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313   -0.6753   -0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8183   -2.3591   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6315   -0.6934    2.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4089   -2.9498    0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3094   -2.8537    2.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7636   -2.9860    1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2973    0.3981    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8147   -0.7944    2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5902   -1.3614    0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6656    2.6390    3.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021   -3.5673    1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151   -4.0307    3.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2647   -4.9122    2.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159   -5.2034    2.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508   -4.0170    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214   -5.4819   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706   -4.3652   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944   -4.6171   -2.0946 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  2  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 23 22  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
 32 33  2  0
 32 34  1  0
 31 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 38 42  1  0
 42 43  1  1
 43 44  2  0
 43 45  1  0
 20 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 16 12  1  0
 36 23  1  0
 49 14  1  0
 42 23  1  0
 30 25  1  0
 42 31  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  0
  9 64  1  0
 10 65  1  0
 10 66  1  0
 11 67  1  0
 11 68  1  0
 12 69  1  1
 18 70  1  6
 19 71  1  0
 20 72  1  6
 22 73  1  0
 22 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  6
 26 78  1  6
 27 79  1  0
 27 80  1  0
 27 81  1  0
 28 82  1  0
 28 83  1  0
 29 84  1  0
 29 85  1  0
 30 86  1  1
 34 87  1  0
 35 88  1  0
 35 89  1  0
 36 90  1  6
 37 91  1  0
 39 92  1  1
 40 93  1  0
 40 94  1  0
 40 95  1  0
 41 96  1  0
 41 97  1  0
 41 98  1  0
 45 99  1  0
 47100  1  6
 48101  1  0
 48102  1  0
 48103  1  0
 49104  1  1
 51105  1  0
 51106  1  0
 51107  1  0
M  END


  Mrv1652307042107523D          

107112  0  0  0  0            999 V2000
    3.7666    3.0033   -2.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    3.0243   -1.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9740    2.2248   -1.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9349    1.5292   -3.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    2.2520   -1.0377 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2442    1.3476   -1.3744 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8913   -0.1198   -1.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3397   -0.5794   -0.0751 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0137   -2.0369   -0.0769 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0217   -2.4896   -1.0689 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6480   -2.0102   -1.0891 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7021   -2.2714    0.0064 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4174   -1.7233   -0.3320 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911   -1.8956    0.8280 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5775   -1.7964    1.9112 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730   -1.6453    1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8212   -1.0914    1.8774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978   -0.7551    0.9225 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2273    0.2608    1.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109   -1.2277    1.5444 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2578   -0.2501    2.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307    0.0891    1.9681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8518    0.7044    0.6521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0909    1.9505    0.4357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3493    2.5914   -0.8683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9799    4.0460   -0.9820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9482    4.7741    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878    4.6046   -1.9762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0050    3.4701   -2.2172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8722    2.7190   -0.9580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5123    1.3614   -0.8742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8961    1.4318   -1.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5241    2.5289   -1.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5832    0.2847   -1.7003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901    0.3268   -1.6030 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8609   -0.2881   -0.4755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8449   -1.2803    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7123   -0.5276    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7855   -1.0440    1.6455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7664   -2.5647    1.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1790   -0.6499    1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897    0.9259    0.5585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9811    1.7890    1.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8083    2.6968    1.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7902    1.7947    2.9077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574   -2.1298    2.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -3.3617    1.9101 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2997   -4.4529    2.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -3.2323    0.7820 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3870   -3.4300   -0.4565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -4.5600   -1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875    3.2198   -3.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231    2.0360   -2.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0726    3.8220   -2.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4936    3.3125   -1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7719    2.0935    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6190    1.6476   -2.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0767    1.5471   -0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8170   -0.6844   -1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1237   -0.2649   -2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5253    0.0620    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1893   -0.4243    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0320   -2.5367   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8631   -2.3976    0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4476   -2.3388   -2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0381   -3.6362   -1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644   -2.4435   -2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6632   -0.8982   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978   -3.3720    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689   -0.3469   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638    1.1606    1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1355   -1.8280    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516   -0.7885    2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145    0.7879    2.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153    1.7170    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    2.6535    1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844    2.0908   -1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824    4.1404   -1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308    4.6339    0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0256    4.4317    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484    5.8451    0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251    5.4256   -1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229    4.9586   -2.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9611    3.9902   -2.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6696    2.8854   -3.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1654    3.3312   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2435   -0.6119   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0955    0.7023   -2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3892   -0.4099   -2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313   -0.6753   -0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8183   -2.3591   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6315   -0.6934    2.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4089   -2.9498    0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3094   -2.8537    2.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7636   -2.9860    1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2973    0.3981    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8147   -0.7944    2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5902   -1.3614    0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6656    2.6390    3.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021   -3.5673    1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151   -4.0307    3.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2647   -4.9122    2.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159   -5.2034    2.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508   -4.0170    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214   -5.4819   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706   -4.3652   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944   -4.6171   -2.0946 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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 14 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
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 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  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 20 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 16 12  1  0  0  0  0
 36 23  1  0  0  0  0
 49 14  1  0  0  0  0
 42 23  1  0  0  0  0
 30 25  1  0  0  0  0
 42 31  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  5 55  1  0  0  0  0
  5 56  1  0  0  0  0
  6 57  1  0  0  0  0
  6 58  1  0  0  0  0
  7 59  1  0  0  0  0
  7 60  1  0  0  0  0
  8 61  1  0  0  0  0
  8 62  1  0  0  0  0
  9 63  1  0  0  0  0
  9 64  1  0  0  0  0
 10 65  1  0  0  0  0
 10 66  1  0  0  0  0
 11 67  1  0  0  0  0
 11 68  1  0  0  0  0
 12 69  1  1  0  0  0
 18 70  1  6  0  0  0
 19 71  1  0  0  0  0
 20 72  1  6  0  0  0
 22 73  1  0  0  0  0
 22 74  1  0  0  0  0
 24 75  1  0  0  0  0
 24 76  1  0  0  0  0
 25 77  1  6  0  0  0
 26 78  1  6  0  0  0
 27 79  1  0  0  0  0
 27 80  1  0  0  0  0
 27 81  1  0  0  0  0
 28 82  1  0  0  0  0
 28 83  1  0  0  0  0
 29 84  1  0  0  0  0
 29 85  1  0  0  0  0
 30 86  1  1  0  0  0
 34 87  1  0  0  0  0
 35 88  1  0  0  0  0
 35 89  1  0  0  0  0
 36 90  1  6  0  0  0
 37 91  1  0  0  0  0
 39 92  1  1  0  0  0
 40 93  1  0  0  0  0
 40 94  1  0  0  0  0
 40 95  1  0  0  0  0
 41 96  1  0  0  0  0
 41 97  1  0  0  0  0
 41 98  1  0  0  0  0
 45 99  1  0  0  0  0
 47100  1  6  0  0  0
 48101  1  0  0  0  0
 48102  1  0  0  0  0
 48103  1  0  0  0  0
 49104  1  1  0  0  0
 51105  1  0  0  0  0
 51106  1  0  0  0  0
 51107  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0020531

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]12C([H])([H])[C@]3([H])C([H])=C(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C(=O)O[H])[C@]3(C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]3(OC(=O)[C@@]([H])(O3)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])[C@]1([H])O[H])C([H])([H])[C@]1([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H56O13/c1-20(2)26-16-23-17-36(33(42)43)25-15-14-21(3)24(25)18-35(23,37(26,36)34(44)45)19-48-32-29(40)38(30(47-6)22(4)49-32)50-27(31(41)51-38)12-10-8-7-9-11-13-28(39)46-5/h16,20-25,27,29-30,32,40H,7-15,17-19H2,1-6H3,(H,42,43)(H,44,45)/t21-,22-,23+,24-,25-,27+,29-,30-,32-,35+,36-,37-,38-/m1/s1

> <INCHI_KEY>
VINWBMDOZUDNHR-OWKQXVSMSA-N

> <FORMULA>
C38H56O13

> <MOLECULAR_WEIGHT>
720.853

> <EXACT_MASS>
720.372091863

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
71.40106042706643

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4R,5R,8R,9R,11R)-2-({[(2S,5R,6R,7R,9R,10R)-6-hydroxy-10-methoxy-2-(8-methoxy-8-oxooctyl)-9-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-7-yl]oxy}methyl)-5-methyl-13-(propan-2-yl)tetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1,9-dicarboxylic acid

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
5.445168036999998

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.397229120757241

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.356949592606001

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7252878774395914

> <JCHEM_POLAR_SURFACE_AREA>
184.34999999999997

> <JCHEM_REFRACTIVITY>
179.31330000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4R,5R,8R,9R,11R)-2-({[(2S,5R,6R,7R,9R,10R)-6-hydroxy-10-methoxy-2-(8-methoxy-8-oxooctyl)-9-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-7-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1,9-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

107112  0  0  0  0  0  0  0  0999 V2000
    3.7666    3.0033   -2.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    3.0243   -1.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9740    2.2248   -1.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9349    1.5292   -3.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    2.2520   -1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2442    1.3476   -1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8913   -0.1198   -1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3397   -0.5794   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0137   -2.0369   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0217   -2.4896   -1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -2.0102   -1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021   -2.2714    0.0064 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4174   -1.7233   -0.3320 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911   -1.8956    0.8280 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5775   -1.7964    1.9112 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730   -1.6453    1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8212   -1.0914    1.8774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978   -0.7551    0.9225 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2273    0.2608    1.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109   -1.2277    1.5444 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2578   -0.2501    2.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307    0.0891    1.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518    0.7044    0.6521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0909    1.9505    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493    2.5914   -0.8683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9799    4.0460   -0.9820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9482    4.7741    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878    4.6046   -1.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0050    3.4701   -2.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8722    2.7190   -0.9580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5123    1.3614   -0.8742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8961    1.4318   -1.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5241    2.5289   -1.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5832    0.2847   -1.7003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901    0.3268   -1.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -0.2881   -0.4755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8449   -1.2803    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7123   -0.5276    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7855   -1.0440    1.6455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7664   -2.5647    1.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1790   -0.6499    1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897    0.9259    0.5585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9811    1.7890    1.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8083    2.6968    1.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7902    1.7947    2.9077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574   -2.1298    2.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -3.3617    1.9101 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2997   -4.4529    2.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -3.2323    0.7820 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3870   -3.4300   -0.4565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -4.5600   -1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875    3.2198   -3.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231    2.0360   -2.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0726    3.8220   -2.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4936    3.3125   -1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7719    2.0935    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6190    1.6476   -2.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0767    1.5471   -0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8170   -0.6844   -1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1237   -0.2649   -2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5253    0.0620    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1893   -0.4243    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0320   -2.5367   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8631   -2.3976    0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4476   -2.3388   -2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0381   -3.6362   -1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644   -2.4435   -2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6632   -0.8982   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978   -3.3720    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689   -0.3469   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638    1.1606    1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1355   -1.8280    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516   -0.7885    2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145    0.7879    2.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153    1.7170    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    2.6535    1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844    2.0908   -1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824    4.1404   -1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308    4.6339    0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0256    4.4317    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484    5.8451    0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251    5.4256   -1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229    4.9586   -2.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9611    3.9902   -2.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6696    2.8854   -3.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1654    3.3312   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2435   -0.6119   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0955    0.7023   -2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3892   -0.4099   -2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313   -0.6753   -0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8183   -2.3591   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6315   -0.6934    2.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4089   -2.9498    0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3094   -2.8537    2.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7636   -2.9860    1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2973    0.3981    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8147   -0.7944    2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5902   -1.3614    0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6656    2.6390    3.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021   -3.5673    1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151   -4.0307    3.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2647   -4.9122    2.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159   -5.2034    2.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508   -4.0170    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214   -5.4819   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706   -4.3652   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944   -4.6171   -2.0946 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  2  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 23 22  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
 32 33  2  0
 32 34  1  0
 31 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 38 42  1  0
 42 43  1  1
 43 44  2  0
 43 45  1  0
 20 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 16 12  1  0
 36 23  1  0
 49 14  1  0
 42 23  1  0
 30 25  1  0
 42 31  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  0
  9 64  1  0
 10 65  1  0
 10 66  1  0
 11 67  1  0
 11 68  1  0
 12 69  1  1
 18 70  1  6
 19 71  1  0
 20 72  1  6
 22 73  1  0
 22 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  6
 26 78  1  6
 27 79  1  0
 27 80  1  0
 27 81  1  0
 28 82  1  0
 28 83  1  0
 29 84  1  0
 29 85  1  0
 30 86  1  1
 34 87  1  0
 35 88  1  0
 35 89  1  0
 36 90  1  6
 37 91  1  0
 39 92  1  1
 40 93  1  0
 40 94  1  0
 40 95  1  0
 41 96  1  0
 41 97  1  0
 41 98  1  0
 45 99  1  0
 47100  1  6
 48101  1  0
 48102  1  0
 48103  1  0
 49104  1  1
 51105  1  0
 51106  1  0
 51107  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       3.767   3.003  -2.582  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.851   3.024  -1.700  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.974   2.225  -1.980  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.935   1.529  -3.025  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.117   2.252  -1.038  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.244   1.348  -1.374  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.891  -0.120  -1.419  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.340  -0.579  -0.075  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.014  -2.037  -0.077  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.022  -2.490  -1.069  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.648  -2.010  -1.089  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.702  -2.271   0.006  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.417  -1.723  -0.332  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.691  -1.896   0.828  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.578  -1.796   1.911  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.873  -1.645   1.309  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.821  -1.091   1.877  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.698  -0.755   0.923  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.227   0.261   1.710  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.611  -1.228   1.544  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.258  -0.250   2.177  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.531   0.089   1.968  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.852   0.704   0.652  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.091   1.950   0.436  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.349   2.591  -0.868  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.980   4.046  -0.982  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.948   4.774   0.316  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.988   4.605  -1.976  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.005   3.470  -2.217  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.872   2.719  -0.958  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.512   1.361  -0.874  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.896   1.432  -1.379  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.524   2.529  -1.543  0.00  0.00           O+0
HETATM   34  O   UNK     0      -6.583   0.285  -1.700  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.690   0.327  -1.603  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.861  -0.288  -0.476  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.845  -1.280   0.092  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.712  -0.528   0.770  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.785  -1.044   1.646  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.766  -2.565   1.713  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.179  -0.650   1.276  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.390   0.926   0.559  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.981   1.789   1.526  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.808   2.697   1.148  0.00  0.00           O+0
HETATM   45  O   UNK     0      -4.790   1.795   2.908  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.157  -2.130   2.585  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.016  -3.362   1.910  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.300  -4.453   2.880  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.991  -3.232   0.782  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.387  -3.430  -0.457  0.00  0.00           O+0
HETATM   51  C   UNK     0       0.891  -4.560  -1.118  0.00  0.00           C+0
HETATM   52  H   UNK     0       4.088   3.220  -3.640  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.223   2.036  -2.515  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.073   3.822  -2.237  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.494   3.313  -1.044  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.772   2.094   0.010  0.00  0.00           H+0
HETATM   57  H   UNK     0       8.619   1.648  -2.394  0.00  0.00           H+0
HETATM   58  H   UNK     0       9.077   1.547  -0.661  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.817  -0.684  -1.642  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.124  -0.265  -2.198  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.525   0.062   0.252  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.189  -0.424   0.648  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.032  -2.537  -0.349  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.863  -2.398   0.945  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.448  -2.339  -2.122  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.038  -3.636  -1.006  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.164  -2.443  -2.034  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.663  -0.898  -1.355  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.598  -3.372   0.145  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.469  -0.347  -0.067  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.164   1.161   1.321  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.135  -1.828   0.808  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.252  -0.789   2.173  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.814   0.788   2.824  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.015   1.717   0.518  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.341   2.654   1.253  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.884   2.091  -1.707  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.982   4.140  -1.454  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.831   4.634   0.952  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.026   4.432   0.852  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.748   5.845   0.078  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.525   5.426  -1.416  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.523   4.959  -2.894  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.961   3.990  -2.382  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.670   2.885  -3.098  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.165   3.331  -0.109  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.244  -0.612  -1.412  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.095   0.702  -2.441  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.389  -0.410  -2.044  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.931  -0.675  -0.822  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.818  -2.359  -0.044  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.632  -0.693   2.708  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.409  -2.950   0.871  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.309  -2.854   2.628  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.764  -2.986   1.650  0.00  0.00           H+0
HETATM   96  H   UNK     0      -7.297   0.398   0.979  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.815  -0.794   2.192  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.590  -1.361   0.527  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.666   2.639   3.428  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.002  -3.567   1.443  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.415  -4.031   3.908  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.265  -4.912   2.546  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.516  -5.203   2.938  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.751  -4.017   0.967  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.721  -5.482  -0.519  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.971  -4.365  -1.301  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.394  -4.617  -2.095  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   55   56                                             
CONECT    6    5    7   57   58                                             
CONECT    7    6    8   59   60                                             
CONECT    8    7    9   61   62                                             
CONECT    9    8   10   63   64                                             
CONECT   10    9   11   65   66                                             
CONECT   11   10   12   67   68                                             
CONECT   12   11   13   16   69                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   18   49                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   12                                                  
CONECT   17   16                                                            
CONECT   18   14   19   20   70                                             
CONECT   19   18   71                                                       
CONECT   20   18   21   46   72                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   73   74                                             
CONECT   23   22   24   36   42                                             
CONECT   24   23   25   75   76                                             
CONECT   25   24   26   30   77                                             
CONECT   26   25   27   28   78                                             
CONECT   27   26   79   80   81                                             
CONECT   28   26   29   82   83                                             
CONECT   29   28   30   84   85                                             
CONECT   30   29   31   25   86                                             
CONECT   31   30   32   35   42                                             
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   87                                                       
CONECT   35   31   36   88   89                                             
CONECT   36   35   37   23   90                                             
CONECT   37   36   38   91                                                  
CONECT   38   37   39   42                                                  
CONECT   39   38   40   41   92                                             
CONECT   40   39   93   94   95                                             
CONECT   41   39   96   97   98                                             
CONECT   42   38   43   23   31                                             
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   99                                                       
CONECT   46   20   47                                                       
CONECT   47   46   48   49  100                                             
CONECT   48   47  101  102  103                                             
CONECT   49   47   50   14  104                                             
CONECT   50   49   51                                                       
CONECT   51   50  105  106  107                                             
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    5                                                            
CONECT   56    5                                                            
CONECT   57    6                                                            
CONECT   58    6                                                            
CONECT   59    7                                                            
CONECT   60    7                                                            
CONECT   61    8                                                            
CONECT   62    8                                                            
CONECT   63    9                                                            
CONECT   64    9                                                            
CONECT   65   10                                                            
CONECT   66   10                                                            
CONECT   67   11                                                            
CONECT   68   11                                                            
CONECT   69   12                                                            
CONECT   70   18                                                            
CONECT   71   19                                                            
CONECT   72   20                                                            
CONECT   73   22                                                            
CONECT   74   22                                                            
CONECT   75   24                                                            
CONECT   76   24                                                            
CONECT   77   25                                                            
CONECT   78   26                                                            
CONECT   79   27                                                            
CONECT   80   27                                                            
CONECT   81   27                                                            
CONECT   82   28                                                            
CONECT   83   28                                                            
CONECT   84   29                                                            
CONECT   85   29                                                            
CONECT   86   30                                                            
CONECT   87   34                                                            
CONECT   88   35                                                            
CONECT   89   35                                                            
CONECT   90   36                                                            
CONECT   91   37                                                            
CONECT   92   39                                                            
CONECT   93   40                                                            
CONECT   94   40                                                            
CONECT   95   40                                                            
CONECT   96   41                                                            
CONECT   97   41                                                            
CONECT   98   41                                                            
CONECT   99   45                                                            
CONECT  100   47                                                            
CONECT  101   48                                                            
CONECT  102   48                                                            
CONECT  103   48                                                            
CONECT  104   49                                                            
CONECT  105   51                                                            
CONECT  106   51                                                            
CONECT  107   51                                                            
MASTER        0    0    0    0    0    0    0    0  107    0  224    0
END

RDKit          3D

107112  0  0  0  0  0  0  0  0999 V2000
    3.7666    3.0033   -2.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    3.0243   -1.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9740    2.2248   -1.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9349    1.5292   -3.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    2.2520   -1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2442    1.3476   -1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8913   -0.1198   -1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3397   -0.5794   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0137   -2.0369   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0217   -2.4896   -1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -2.0102   -1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021   -2.2714    0.0064 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4174   -1.7233   -0.3320 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911   -1.8956    0.8280 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5775   -1.7964    1.9112 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730   -1.6453    1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8212   -1.0914    1.8774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978   -0.7551    0.9225 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2273    0.2608    1.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109   -1.2277    1.5444 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2578   -0.2501    2.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307    0.0891    1.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518    0.7044    0.6521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0909    1.9505    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493    2.5914   -0.8683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9799    4.0460   -0.9820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9482    4.7741    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878    4.6046   -1.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0050    3.4701   -2.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8722    2.7190   -0.9580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5123    1.3614   -0.8742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8961    1.4318   -1.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5241    2.5289   -1.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5832    0.2847   -1.7003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901    0.3268   -1.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -0.2881   -0.4755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8449   -1.2803    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7123   -0.5276    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7855   -1.0440    1.6455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7664   -2.5647    1.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1790   -0.6499    1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897    0.9259    0.5585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9811    1.7890    1.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8083    2.6968    1.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7902    1.7947    2.9077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574   -2.1298    2.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -3.3617    1.9101 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2997   -4.4529    2.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -3.2323    0.7820 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3870   -3.4300   -0.4565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -4.5600   -1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875    3.2198   -3.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231    2.0360   -2.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0726    3.8220   -2.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4936    3.3125   -1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7719    2.0935    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6190    1.6476   -2.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0767    1.5471   -0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8170   -0.6844   -1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1237   -0.2649   -2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5253    0.0620    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1893   -0.4243    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0320   -2.5367   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8631   -2.3976    0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4476   -2.3388   -2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0381   -3.6362   -1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644   -2.4435   -2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6632   -0.8982   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978   -3.3720    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689   -0.3469   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638    1.1606    1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1355   -1.8280    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516   -0.7885    2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145    0.7879    2.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153    1.7170    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    2.6535    1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844    2.0908   -1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824    4.1404   -1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308    4.6339    0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0256    4.4317    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484    5.8451    0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251    5.4256   -1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229    4.9586   -2.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9611    3.9902   -2.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6696    2.8854   -3.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1654    3.3312   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2435   -0.6119   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0955    0.7023   -2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3892   -0.4099   -2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313   -0.6753   -0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8183   -2.3591   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6315   -0.6934    2.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4089   -2.9498    0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3094   -2.8537    2.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7636   -2.9860    1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2973    0.3981    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8147   -0.7944    2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5902   -1.3614    0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6656    2.6390    3.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021   -3.5673    1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151   -4.0307    3.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2647   -4.9122    2.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159   -5.2034    2.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508   -4.0170    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214   -5.4819   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706   -4.3652   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944   -4.6171   -2.0946 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  2  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 23 22  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
 32 33  2  0
 32 34  1  0
 31 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 38 42  1  0
 42 43  1  1
 43 44  2  0
 43 45  1  0
 20 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 16 12  1  0
 36 23  1  0
 49 14  1  0
 42 23  1  0
 30 25  1  0
 42 31  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  0
  9 64  1  0
 10 65  1  0
 10 66  1  0
 11 67  1  0
 11 68  1  0
 12 69  1  1
 18 70  1  6
 19 71  1  0
 20 72  1  6
 22 73  1  0
 22 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  6
 26 78  1  6
 27 79  1  0
 27 80  1  0
 27 81  1  0
 28 82  1  0
 28 83  1  0
 29 84  1  0
 29 85  1  0
 30 86  1  1
 34 87  1  0
 35 88  1  0
 35 89  1  0
 36 90  1  6
 37 91  1  0
 39 92  1  1
 40 93  1  0
 40 94  1  0
 40 95  1  0
 41 96  1  0
 41 97  1  0
 41 98  1  0
 45 99  1  0
 47100  1  6
 48101  1  0
 48102  1  0
 48103  1  0
 49104  1  1
 51105  1  0
 51106  1  0
 51107  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₈H₅₆O₁₃

Average Mass

720.8530 Da

Monoisotopic Mass

720.37209 Da

IUPAC Name

(1R,2S,4R,5R,8R,9R,11R)-2-({[(2S,5R,6R,7R,9R,10R)-6-hydroxy-10-methoxy-2-(8-methoxy-8-oxooctyl)-9-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-7-yl]oxy}methyl)-5-methyl-13-(propan-2-yl)tetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1,9-dicarboxylic acid

Traditional Name

(1R,2S,4R,5R,8R,9R,11R)-2-({[(2S,5R,6R,7R,9R,10R)-6-hydroxy-10-methoxy-2-(8-methoxy-8-oxooctyl)-9-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-7-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1,9-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

CO[C@@H]1[C@@H](C)O[C@@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C[C@@H]2C=C(C(C)C)[C@@]34C(O)=O)C(O)=O)[C@@H](O)[C@]11O[C@@H](CCCCCCCC(=O)OC)C(=O)O1

InChI Identifier

InChI=1S/C38H56O13/c1-20(2)26-16-23-17-36(33(42)43)25-15-14-21(3)24(25)18-35(23,37(26,36)34(44)45)19-48-32-29(40)38(30(47-6)22(4)49-32)50-27(31(41)51-38)12-10-8-7-9-11-13-28(39)46-5/h16,20-25,27,29-30,32,40H,7-15,17-19H2,1-6H3,(H,42,43)(H,44,45)/t21-,22-,23+,24-,25-,27+,29-,30-,32-,35+,36+,37-,38-/m1/s1

InChI Key

VINWBMDOZUDNHR-OWKQXVSMSA-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
Curvularia	NPAtlas	31478377

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	3.7	ALOGPS
logP	5.45	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.36	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	184.35 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	179.31 m³·mol⁻¹	ChemAxon
Polarizability	71.4 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Zhang MQ, Xu KX, Xue Y, Cao F, Yang LJ, Hou XM, Wang CY, Shao CL: Sordarin Diterpene Glycosides with an Unusual 1,3-Dioxolan-4-one Ring from the Zoanthid-Derived Fungus Curvularia hawaiiensis TA26-15. J Nat Prod. 2019 Sep 27;82(9):2477-2482. doi: 10.1021/acs.jnatprod.9b00164. Epub 2019 Sep 3. [PubMed:31478377 ]

Showing NP-Card for Moriniafungin G (NP0020531)

MOL for NP0020531 (Moriniafungin G)

3D MOL for NP0020531 (Moriniafungin G)

3D SDF for NP0020531 (Moriniafungin G)

3D-SDF for NP0020531 (Moriniafungin G)

PDB for NP0020531 (Moriniafungin G)

3D PDB for NP0020531 (Moriniafungin G)

SMILES for NP0020531 (Moriniafungin G)

INCHI for NP0020531 (Moriniafungin G)

Structure for NP0020531 (Moriniafungin G)

3D Structure for NP0020531 (Moriniafungin G)