NP-MRD: Showing NP-Card for Vertisporin (NP0003808)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 00:57:19 UTC

Updated at

2021-07-15 16:47:26 UTC

NP-MRD ID

NP0003808

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Vertisporin

Provided By

NPAtlas

Description

Vertisporin is found in Verticimonosporium and Verticimonosporium diffractum. Vertisporin was first documented in 1975 (PMID: 1150545).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117503D          

 75 81  0  0  0  0            999 V2000
    4.0432   -2.8109   -2.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -2.2100   -1.2041 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1461   -1.1512   -0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.1307    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    0.8409    0.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0467    2.0980    1.0223 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3207    2.8873   -0.0340 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9049    2.3642   -0.0903 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9389    3.3606    0.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    3.7966   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    5.0698   -0.9391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941    2.9120   -1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896    1.9344   -1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921    2.1496   -0.0693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1062    1.0736    0.6678 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3786   -0.2521    0.1055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3682   -0.8172    0.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6711   -2.1159    0.7151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5178   -3.0810    0.7699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2206   -2.2867    0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016   -2.5870    1.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -1.8229    2.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2805   -1.8154    3.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -1.0428    1.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589   -1.2831    0.9815 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2082   -0.0879    0.2840 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7246   -0.2347   -1.1725 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9611   -1.6356   -1.6783 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8778    1.2208    0.9046 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5770    1.3045    1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867    1.7141    1.9219 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9641    1.6374    3.2561 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4094    2.8733    2.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305   -1.1868   -0.1105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4555   -1.8148   -1.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635   -1.2143   -2.0103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9656   -0.7212   -3.2346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322   -0.0717   -1.2510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4371   -0.1335   -1.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379   -3.3290   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748   -1.9699   -2.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170   -3.4679   -2.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1776   -3.0337   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2072   -1.2133   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982    2.6866    1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319    2.8680   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890    3.9399    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397    2.0370   -1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7522    3.0365   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848    0.9997   -1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3247    2.8407   -0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9490    2.8463    0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005    1.4656    1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314    0.9208    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3577   -2.4069    1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2662   -2.3579   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6032   -3.8024    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060   -3.6921   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860   -3.6724    2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443   -1.7920    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   -2.0595    0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618   -0.0144   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    0.3900   -1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684   -1.5351   -2.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614   -2.3476   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549    1.0975    2.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886    2.4061    1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592    0.8398    1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627    1.1943    3.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031    1.9751    3.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420   -0.7623   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2984   -1.8805   -2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6372   -0.1167   -3.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8560    0.9315   -1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7512    0.2487   -0.2787 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
  4  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  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 20 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 28  2  1  0  0  0  0
 31 33  1  1  0  0  0
 26  4  1  0  0  0  0
 31  6  1  0  0  0  0
 29  8  1  0  0  0  0
 34 16  1  0  0  0  0
 38 16  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  1  0  0  0
  3 44  1  0  0  0  0
  6 45  1  1  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8 48  1  6  0  0  0
 12 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 21 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 34 71  1  6  0  0  0
 36 72  1  6  0  0  0
 37 73  1  0  0  0  0
 38 74  1  6  0  0  0
 39 75  1  0  0  0  0
M  END

     RDKit          3D

 75 81  0  0  0  0  0  0  0  0999 V2000
    4.0432   -2.8109   -2.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -2.2100   -1.2041 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1461   -1.1512   -0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.1307    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    0.8409    0.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0467    2.0980    1.0223 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3207    2.8873   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    2.3642   -0.0903 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9389    3.3606    0.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    3.7966   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    5.0698   -0.9391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941    2.9120   -1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896    1.9344   -1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921    2.1496   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1062    1.0736    0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786   -0.2521    0.1055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3682   -0.8172    0.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6711   -2.1159    0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178   -3.0810    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206   -2.2867    0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016   -2.5870    1.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -1.8229    2.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2805   -1.8154    3.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -1.0428    1.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589   -1.2831    0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082   -0.0879    0.2840 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7246   -0.2347   -1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611   -1.6356   -1.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778    1.2208    0.9046 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5770    1.3045    1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867    1.7141    1.9219 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9641    1.6374    3.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    2.8733    2.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305   -1.1868   -0.1105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4555   -1.8148   -1.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635   -1.2143   -2.0103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9656   -0.7212   -3.2346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322   -0.0717   -1.2510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4371   -0.1335   -1.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379   -3.3290   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748   -1.9699   -2.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170   -3.4679   -2.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1776   -3.0337   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2072   -1.2133   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982    2.6866    1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319    2.8680   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890    3.9399    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397    2.0370   -1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7522    3.0365   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848    0.9997   -1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3247    2.8407   -0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9490    2.8463    0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005    1.4656    1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314    0.9208    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3577   -2.4069    1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2662   -2.3579   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6032   -3.8024    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060   -3.6921   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860   -3.6724    2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443   -1.7920    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   -2.0595    0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618   -0.0144   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    0.3900   -1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684   -1.5351   -2.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614   -2.3476   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549    1.0975    2.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886    2.4061    1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592    0.8398    1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627    1.1943    3.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031    1.9751    3.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420   -0.7623   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2984   -1.8805   -2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6372   -0.1167   -3.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8560    0.9315   -1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7512    0.2487   -0.2787 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
  4  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  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 26 25  1  1
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 33  1  0
 20 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 28  2  1  0
 31 33  1  1
 26  4  1  0
 31  6  1  0
 29  8  1  0
 34 16  1  0
 38 16  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  1
  3 44  1  0
  6 45  1  1
  7 46  1  0
  7 47  1  0
  8 48  1  6
 12 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 21 59  1  0
 25 60  1  0
 25 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 30 66  1  0
 30 67  1  0
 30 68  1  0
 32 69  1  0
 32 70  1  0
 34 71  1  6
 36 72  1  6
 37 73  1  0
 38 74  1  6
 39 75  1  0
M  END


  Mrv1652306242117503D          

 75 81  0  0  0  0            999 V2000
    4.0432   -2.8109   -2.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -2.2100   -1.2041 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1461   -1.1512   -0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.1307    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    0.8409    0.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0467    2.0980    1.0223 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3207    2.8873   -0.0340 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9049    2.3642   -0.0903 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9389    3.3606    0.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    3.7966   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    5.0698   -0.9391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941    2.9120   -1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896    1.9344   -1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921    2.1496   -0.0693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1062    1.0736    0.6678 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3786   -0.2521    0.1055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3682   -0.8172    0.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6711   -2.1159    0.7151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5178   -3.0810    0.7699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2206   -2.2867    0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016   -2.5870    1.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -1.8229    2.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2805   -1.8154    3.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -1.0428    1.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589   -1.2831    0.9815 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2082   -0.0879    0.2840 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7246   -0.2347   -1.1725 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9611   -1.6356   -1.6783 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8778    1.2208    0.9046 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5770    1.3045    1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867    1.7141    1.9219 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9641    1.6374    3.2561 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4094    2.8733    2.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305   -1.1868   -0.1105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4555   -1.8148   -1.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635   -1.2143   -2.0103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9656   -0.7212   -3.2346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322   -0.0717   -1.2510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4371   -0.1335   -1.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379   -3.3290   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748   -1.9699   -2.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170   -3.4679   -2.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1776   -3.0337   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2072   -1.2133   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982    2.6866    1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319    2.8680   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890    3.9399    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397    2.0370   -1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7522    3.0365   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848    0.9997   -1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3247    2.8407   -0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9490    2.8463    0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005    1.4656    1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314    0.9208    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3577   -2.4069    1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2662   -2.3579   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6032   -3.8024    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060   -3.6921   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860   -3.6724    2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443   -1.7920    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   -2.0595    0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618   -0.0144   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    0.3900   -1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684   -1.5351   -2.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614   -2.3476   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549    1.0975    2.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886    2.4061    1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592    0.8398    1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627    1.1943    3.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031    1.9751    3.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420   -0.7623   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2984   -1.8805   -2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6372   -0.1167   -3.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8560    0.9315   -1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7512    0.2487   -0.2787 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
  4  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  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 20 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 28  2  1  0  0  0  0
 31 33  1  1  0  0  0
 26  4  1  0  0  0  0
 31  6  1  0  0  0  0
 29  8  1  0  0  0  0
 34 16  1  0  0  0  0
 38 16  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  1  0  0  0
  3 44  1  0  0  0  0
  6 45  1  1  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8 48  1  6  0  0  0
 12 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 21 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 34 71  1  6  0  0  0
 36 72  1  6  0  0  0
 37 73  1  0  0  0  0
 38 74  1  6  0  0  0
 39 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003808

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])O[C@]2([H])\C3=C([H])/C(=O)OC([H])([H])[C@]45C(O[C@@]6([H])C([H])([H])[C@]([H])(OC(=O)\C([H])=C([H])/C([H])([H])C([H])([H])[C@@]2(OC([H])([H])C3([H])[H])[C@]1([H])O[H])[C@]4(C([H])([H])[H])[C@]61OC1([H])[H])=C([H])[C@]([H])(C([H])([H])[H])C([H])([H])C5([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O10/c1-16-6-9-27-14-34-22(31)12-17-7-10-35-28(23(32)25(33)39-24(17)28)8-4-3-5-21(30)38-18-13-20(37-19(27)11-16)29(15-36-29)26(18,27)2/h3,5,11-12,16,18,20,23-25,32-33H,4,6-10,13-15H2,1-2H3/b5-3-,17-12-/t16-,18+,20+,23-,24-,25+,26+,27-,28-,29-/m1/s1

> <INCHI_KEY>
LERCQWPSQAJZLO-OIIYIHIKSA-N

> <FORMULA>
C29H36O10

> <MOLECULAR_WEIGHT>
544.597

> <EXACT_MASS>
544.230847359

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.46053514743518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4Z,8S,9R,10R,11S,15R,18R,24R,26S,27S)-26,27-dihydroxy-9,15-dimethyl-7,12,20,25,28-pentaoxaspiro[hexacyclo[21.4.3.1^{8,11}.0^{1,24}.0^{9,18}.0^{13,18}]hentriacontane-10,2'-oxirane]-4,13,22-triene-6,21-dione

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
1.6706954106666658

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.11129305720041

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.283046457752961

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7951148123894174

> <JCHEM_POLAR_SURFACE_AREA>
133.28

> <JCHEM_REFRACTIVITY>
136.685

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4Z,8S,9R,10R,11S,15R,18R,24R,26S,27S)-26,27-dihydroxy-9,15-dimethyl-7,12,20,25,28-pentaoxaspiro[hexacyclo[21.4.3.1^{8,11}.0^{1,24}.0^{9,18}.0^{13,18}]hentriacontane-10,2'-oxirane]-4,13,22-triene-6,21-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 81  0  0  0  0  0  0  0  0999 V2000
    4.0432   -2.8109   -2.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -2.2100   -1.2041 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1461   -1.1512   -0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.1307    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    0.8409    0.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0467    2.0980    1.0223 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3207    2.8873   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    2.3642   -0.0903 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9389    3.3606    0.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    3.7966   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    5.0698   -0.9391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941    2.9120   -1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896    1.9344   -1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921    2.1496   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1062    1.0736    0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786   -0.2521    0.1055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3682   -0.8172    0.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6711   -2.1159    0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178   -3.0810    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206   -2.2867    0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016   -2.5870    1.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -1.8229    2.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2805   -1.8154    3.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -1.0428    1.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589   -1.2831    0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082   -0.0879    0.2840 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7246   -0.2347   -1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611   -1.6356   -1.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778    1.2208    0.9046 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5770    1.3045    1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867    1.7141    1.9219 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9641    1.6374    3.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    2.8733    2.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305   -1.1868   -0.1105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4555   -1.8148   -1.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635   -1.2143   -2.0103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9656   -0.7212   -3.2346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322   -0.0717   -1.2510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4371   -0.1335   -1.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379   -3.3290   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748   -1.9699   -2.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170   -3.4679   -2.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1776   -3.0337   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2072   -1.2133   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982    2.6866    1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319    2.8680   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890    3.9399    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397    2.0370   -1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7522    3.0365   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848    0.9997   -1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3247    2.8407   -0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9490    2.8463    0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005    1.4656    1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314    0.9208    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3577   -2.4069    1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2662   -2.3579   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6032   -3.8024    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060   -3.6921   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860   -3.6724    2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443   -1.7920    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   -2.0595    0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618   -0.0144   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    0.3900   -1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684   -1.5351   -2.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614   -2.3476   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549    1.0975    2.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886    2.4061    1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592    0.8398    1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627    1.1943    3.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031    1.9751    3.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420   -0.7623   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2984   -1.8805   -2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6372   -0.1167   -3.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8560    0.9315   -1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7512    0.2487   -0.2787 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
  4  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  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 26 25  1  1
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 33  1  0
 20 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 28  2  1  0
 31 33  1  1
 26  4  1  0
 31  6  1  0
 29  8  1  0
 34 16  1  0
 38 16  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  1
  3 44  1  0
  6 45  1  1
  7 46  1  0
  7 47  1  0
  8 48  1  6
 12 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 21 59  1  0
 25 60  1  0
 25 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 30 66  1  0
 30 67  1  0
 30 68  1  0
 32 69  1  0
 32 70  1  0
 34 71  1  6
 36 72  1  6
 37 73  1  0
 38 74  1  6
 39 75  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       4.043  -2.811  -2.382  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.268  -2.210  -1.204  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.146  -1.151  -0.634  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.694  -0.131   0.072  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.531   0.841   0.587  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.047   2.098   1.022  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.321   2.887  -0.034  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.905   2.364  -0.090  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.939   3.361   0.173  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.001   3.797  -0.778  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.182   5.070  -0.939  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.794   2.912  -1.614  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.590   1.934  -1.174  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.492   2.150  -0.069  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.106   1.074   0.668  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.379  -0.252   0.106  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.368  -0.817   0.917  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.671  -2.116   0.715  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.518  -3.081   0.770  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.221  -2.287   0.892  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.302  -2.587   1.757  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.300  -1.823   2.455  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.281  -1.815   3.766  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.714  -1.043   1.970  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.659  -1.283   0.982  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.208  -0.088   0.284  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.725  -0.235  -1.173  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.961  -1.636  -1.678  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.878   1.221   0.905  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.577   1.305   1.654  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.887   1.714   1.922  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.964   1.637   3.256  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.409   2.873   2.616  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.231  -1.187  -0.111  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.455  -1.815  -1.341  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.463  -1.214  -2.010  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.966  -0.721  -3.235  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.032  -0.072  -1.251  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.437  -0.134  -1.155  0.00  0.00           O+0
HETATM   40  H   UNK     0       4.938  -3.329  -1.953  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.475  -1.970  -2.995  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.417  -3.468  -2.993  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.178  -3.034  -0.481  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.207  -1.213  -0.800  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.798   2.687   1.547  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.832   2.868  -1.013  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.289   3.940   0.311  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.740   2.037  -1.135  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.752   3.037  -2.724  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.485   1.000  -1.718  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.325   2.841  -0.431  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.949   2.846   0.651  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.101   1.466   1.087  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.531   0.921   1.637  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.358  -2.407   1.569  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.266  -2.358  -0.183  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.603  -3.802   1.608  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.406  -3.692  -0.149  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.286  -3.672   2.026  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.544  -1.792   1.467  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.212  -2.059   0.333  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.662  -0.014  -1.294  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.385   0.390  -1.841  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.068  -1.535  -2.809  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.161  -2.348  -1.560  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.655   1.097   2.742  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.289   2.406   1.670  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.259   0.840   1.135  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.263   1.194   3.973  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.903   1.975   3.789  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.242  -0.762  -0.152  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.298  -1.881  -2.311  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.637  -0.117  -3.646  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.856   0.932  -1.694  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.751   0.249  -0.279  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3   28   43                                             
CONECT    3    2    4   44                                                  
CONECT    4    3    5   26                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   31   45                                             
CONECT    7    6    8   46   47                                             
CONECT    8    7    9   29   48                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   49                                                  
CONECT   13   12   14   50                                                  
CONECT   14   13   15   51   52                                             
CONECT   15   14   16   53   54                                             
CONECT   16   15   17   34   38                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   55   56                                             
CONECT   19   18   20   57   58                                             
CONECT   20   19   21   34                                                  
CONECT   21   20   22   59                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   60   61                                             
CONECT   26   25   27   29    4                                             
CONECT   27   26   28   62   63                                             
CONECT   28   27    2   64   65                                             
CONECT   29   26   30   31    8                                             
CONECT   30   29   66   67   68                                             
CONECT   31   29   32   33    6                                             
CONECT   32   31   33   69   70                                             
CONECT   33   32   31                                                       
CONECT   34   20   35   16   71                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   38   72                                             
CONECT   37   36   73                                                       
CONECT   38   36   39   16   74                                             
CONECT   39   38   75                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    2                                                            
CONECT   44    3                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   21                                                            
CONECT   60   25                                                            
CONECT   61   25                                                            
CONECT   62   27                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   30                                                            
CONECT   67   30                                                            
CONECT   68   30                                                            
CONECT   69   32                                                            
CONECT   70   32                                                            
CONECT   71   34                                                            
CONECT   72   36                                                            
CONECT   73   37                                                            
CONECT   74   38                                                            
CONECT   75   39                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  162    0
END

RDKit          3D

75 81  0  0  0  0  0  0  0  0999 V2000
    4.0432   -2.8109   -2.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -2.2100   -1.2041 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1461   -1.1512   -0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.1307    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    0.8409    0.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0467    2.0980    1.0223 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3207    2.8873   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    2.3642   -0.0903 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9389    3.3606    0.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    3.7966   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1816    5.0698   -0.9391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941    2.9120   -1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896    1.9344   -1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921    2.1496   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1062    1.0736    0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786   -0.2521    0.1055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3682   -0.8172    0.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6711   -2.1159    0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178   -3.0810    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206   -2.2867    0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016   -2.5870    1.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -1.8229    2.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2805   -1.8154    3.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -1.0428    1.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589   -1.2831    0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082   -0.0879    0.2840 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7246   -0.2347   -1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611   -1.6356   -1.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778    1.2208    0.9046 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5770    1.3045    1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867    1.7141    1.9219 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9641    1.6374    3.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    2.8733    2.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305   -1.1868   -0.1105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4555   -1.8148   -1.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635   -1.2143   -2.0103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9656   -0.7212   -3.2346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322   -0.0717   -1.2510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4371   -0.1335   -1.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379   -3.3290   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748   -1.9699   -2.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170   -3.4679   -2.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1776   -3.0337   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2072   -1.2133   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982    2.6866    1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319    2.8680   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890    3.9399    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397    2.0370   -1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7522    3.0365   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848    0.9997   -1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3247    2.8407   -0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9490    2.8463    0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005    1.4656    1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314    0.9208    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3577   -2.4069    1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2662   -2.3579   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6032   -3.8024    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060   -3.6921   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860   -3.6724    2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443   -1.7920    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   -2.0595    0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618   -0.0144   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    0.3900   -1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684   -1.5351   -2.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614   -2.3476   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549    1.0975    2.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886    2.4061    1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592    0.8398    1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627    1.1943    3.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031    1.9751    3.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420   -0.7623   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2984   -1.8805   -2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6372   -0.1167   -3.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8560    0.9315   -1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7512    0.2487   -0.2787 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
  4  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  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 26 25  1  1
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 33  1  0
 20 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 28  2  1  0
 31 33  1  1
 26  4  1  0
 31  6  1  0
 29  8  1  0
 34 16  1  0
 38 16  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  1
  3 44  1  0
  6 45  1  1
  7 46  1  0
  7 47  1  0
  8 48  1  6
 12 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 21 59  1  0
 25 60  1  0
 25 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 30 66  1  0
 30 67  1  0
 30 68  1  0
 32 69  1  0
 32 70  1  0
 34 71  1  6
 36 72  1  6
 37 73  1  0
 38 74  1  6
 39 75  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₉H₃₆O₁₀

Average Mass

544.5970 Da

Monoisotopic Mass

544.23085 Da

IUPAC Name

(1R,4Z,8S,9R,10R,11S,15R,18R,24R,26S,27S)-26,27-dihydroxy-9,15-dimethyl-7,12,20,25,28-pentaoxaspiro[hexacyclo[21.4.3.1^{8,11}.0^{1,24}.0^{9,18}.0^{13,18}]hentriacontane-10,2'-oxirane]-4,13,22-triene-6,21-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC[C@@]23COC(=O)C=C4CCO[C@]5(CC\C=C/C(=O)O[C@H]6C[C@H](OC2=C1)[C@]1(CO1)[C@]36C)[C@H](O)[C@@H](O)O[C@H]45

InChI Identifier

InChI=1S/C29H36O10/c1-16-6-9-27-14-34-22(31)12-17-7-10-35-28(23(32)25(33)39-24(17)28)8-4-3-5-21(30)38-18-13-20(37-19(27)11-16)29(15-36-29)26(18,27)2/h3,5,11-12,16,18,20,23-25,32-33H,4,6-10,13-15H2,1-2H3/b5-3-,17-12?/t16-,18+,20+,23-,24-,25+,26+,27-,28-,29-/m1/s1

InChI Key

LERCQWPSQAJZLO-OIIYIHIKSA-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
Verticimonosporium	NPAtlas	1150545
Verticimonosporium diffractum	-	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.71	ALOGPS
logP	1.67	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.28	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	133.28 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	136.68 m³·mol⁻¹	ChemAxon
Polarizability	54.46 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Hayakawa S, Kondo E, Wakisaka Y, Minato H, Katagiri K: Vertisporin, a new antibiotic from Verticimonosporium diffractum. J Antibiot (Tokyo). 1975 Jul;28(7):550-1. doi: 10.7164/antibiotics.28.550. [PubMed:1150545 ]

Showing NP-Card for Vertisporin (NP0003808)

MOL for NP0003808 (Vertisporin)

3D MOL for NP0003808 (Vertisporin)

3D SDF for NP0003808 (Vertisporin)

3D-SDF for NP0003808 (Vertisporin)

PDB for NP0003808 (Vertisporin)

3D PDB for NP0003808 (Vertisporin)

SMILES for NP0003808 (Vertisporin)

INCHI for NP0003808 (Vertisporin)

Structure for NP0003808 (Vertisporin)

3D Structure for NP0003808 (Vertisporin)