NP-MRD: Showing NP-Card for Reveromycin K (NP0009642)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-01-05 19:15:05 UTC

Updated at

2021-07-15 17:03:51 UTC

NP-MRD ID

NP0009642

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Reveromycin K

Provided By

NPAtlas

Description

Reveromycin K belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Reveromycin K is found in Streptomyces sp. It was first documented in 2011 (PMID: 21152660). Based on a literature review very few articles have been published on Reveromycin K.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120333D          

100102  0  0  0  0            999 V2000
   -5.5063   -0.2674   -4.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3052    1.0273   -3.2674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0233    0.6684   -1.7800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7867   -0.1732   -1.7008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4111   -0.6569   -0.3475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4513   -1.4373    0.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8582   -2.5806   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3619   -3.0094   -1.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9532   -3.3977    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4907   -4.5603   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4358   -5.0070    0.4180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5589   -4.1789    1.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5143   -4.3400    2.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2875   -5.3201    2.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5741   -3.4140    3.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6328   -3.1387    1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1799   -1.5904   -0.4680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0669   -1.0759    0.3812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7023    0.3740    0.1789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2047    0.9870    1.4837 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7898    2.0838    1.2261 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9389    1.3703    0.4900 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0743    2.3291    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900    0.8713   -0.7930 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2568   -0.2928   -1.3097 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6547    0.1142   -1.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178   -0.4143   -0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455   -1.4922    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    0.0449   -1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762   -0.3868   -0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5061    0.2042   -1.1267 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7330   -0.0714   -2.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6076   -0.2930   -0.2439 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3732    0.0720    1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9145   -1.7269   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9649   -2.5308    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2613   -3.9487    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2947   -4.6535    1.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5047   -4.4910   -0.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    0.6271   -0.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141    1.0775   -0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9715    0.4380    0.5559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0279    1.4257    0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7685    2.6818    1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7502    3.6666    1.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1780    3.3485    1.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474    4.9317    1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2980    5.9468    2.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5080    5.6908    2.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8952    7.2780    2.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6837   -1.0912   -3.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3987   -0.2417   -4.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5801   -0.5761   -4.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1837    1.6977   -3.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268    1.5872   -3.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9367    0.2154   -1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993    1.6593   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905   -0.9897   -2.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474    0.5041   -2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1335   -5.0121   -1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1730   -2.6178    3.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5168   -2.3219    1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -1.5848   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4206   -2.6123   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -1.7366    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089   -1.3283    1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259    1.3822    2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041    0.1914    2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280    2.5188    2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238    2.8094    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2057    0.5143    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671    2.6208   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    1.8704    0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563    3.2511    0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147    1.6949   -1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460   -1.1749   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -0.5737   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550    0.8924   -2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032   -1.1519    0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733   -2.0069    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171   -2.2889   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1640    0.8544   -1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1366   -1.1776    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4758    1.3127   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8646    0.7475   -2.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5197    0.3138   -0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4926   -0.4996    1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0606    1.1380    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2981   -0.1219    1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1015   -2.1373   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7711   -2.0876    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0842   -4.1970   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6099    0.0492    1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0287    1.0502    1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189    3.0044    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8069    3.8838    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3410    2.2788    1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5649    3.4754    2.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716    5.1719    1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5391    8.0302    2.3439 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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  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
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  2  0  0  0  0
  5 17  1  0  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  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 24 40  1  0  0  0  0
 19 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 42  5  1  0  0  0  0
 16  9  1  0  0  0  0
 40 19  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  2 54  1  0  0  0  0
  2 55  1  0  0  0  0
  3 56  1  0  0  0  0
  3 57  1  0  0  0  0
  4 58  1  0  0  0  0
  4 59  1  0  0  0  0
 10 60  1  0  0  0  0
 15 61  1  0  0  0  0
 16 62  1  0  0  0  0
 17 63  1  0  0  0  0
 17 64  1  0  0  0  0
 18 65  1  0  0  0  0
 18 66  1  0  0  0  0
 20 67  1  0  0  0  0
 20 68  1  0  0  0  0
 21 69  1  0  0  0  0
 21 70  1  0  0  0  0
 22 71  1  1  0  0  0
 23 72  1  0  0  0  0
 23 73  1  0  0  0  0
 23 74  1  0  0  0  0
 24 75  1  6  0  0  0
 25 76  1  0  0  0  0
 25 77  1  0  0  0  0
 26 78  1  0  0  0  0
 28 79  1  0  0  0  0
 28 80  1  0  0  0  0
 28 81  1  0  0  0  0
 29 82  1  0  0  0  0
 30 83  1  0  0  0  0
 31 84  1  6  0  0  0
 32 85  1  0  0  0  0
 33 86  1  6  0  0  0
 34 87  1  0  0  0  0
 34 88  1  0  0  0  0
 34 89  1  0  0  0  0
 35 90  1  0  0  0  0
 36 91  1  0  0  0  0
 39 92  1  0  0  0  0
 42 93  1  1  0  0  0
 43 94  1  0  0  0  0
 44 95  1  0  0  0  0
 46 96  1  0  0  0  0
 46 97  1  0  0  0  0
 46 98  1  0  0  0  0
 47 99  1  0  0  0  0
 50100  1  0  0  0  0
M  END

     RDKit          3D

100102  0  0  0  0  0  0  0  0999 V2000
   -5.5063   -0.2674   -4.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3052    1.0273   -3.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0233    0.6684   -1.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7867   -0.1732   -1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111   -0.6569   -0.3475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4513   -1.4373    0.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8582   -2.5806   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3619   -3.0094   -1.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9532   -3.3977    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4907   -4.5603   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4358   -5.0070    0.4180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5589   -4.1789    1.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5143   -4.3400    2.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2875   -5.3201    2.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5741   -3.4140    3.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6328   -3.1387    1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1799   -1.5904   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669   -1.0759    0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023    0.3740    0.1789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2047    0.9870    1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7898    2.0838    1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389    1.3703    0.4900 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0743    2.3291    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900    0.8713   -0.7930 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2568   -0.2928   -1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    0.1142   -1.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178   -0.4143   -0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455   -1.4922    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    0.0449   -1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762   -0.3868   -0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5061    0.2042   -1.1267 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7330   -0.0714   -2.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6076   -0.2930   -0.2439 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3732    0.0720    1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9145   -1.7269   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9649   -2.5308    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2613   -3.9487    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2947   -4.6535    1.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5047   -4.4910   -0.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    0.6271   -0.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141    1.0775   -0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9715    0.4380    0.5559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0279    1.4257    0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7685    2.6818    1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7502    3.6666    1.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1780    3.3485    1.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474    4.9317    1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2980    5.9468    2.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5080    5.6908    2.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8952    7.2780    2.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6837   -1.0912   -3.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3987   -0.2417   -4.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5801   -0.5761   -4.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1837    1.6977   -3.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268    1.5872   -3.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9367    0.2154   -1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993    1.6593   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905   -0.9897   -2.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474    0.5041   -2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1335   -5.0121   -1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1730   -2.6178    3.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5168   -2.3219    1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -1.5848   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4206   -2.6123   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -1.7366    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089   -1.3283    1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259    1.3822    2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041    0.1914    2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280    2.5188    2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238    2.8094    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2057    0.5143    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671    2.6208   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    1.8704    0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563    3.2511    0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147    1.6949   -1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460   -1.1749   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -0.5737   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550    0.8924   -2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032   -1.1519    0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733   -2.0069    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171   -2.2889   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1640    0.8544   -1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1366   -1.1776    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4758    1.3127   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8646    0.7475   -2.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5197    0.3138   -0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4926   -0.4996    1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0606    1.1380    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2981   -0.1219    1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1015   -2.1373   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7711   -2.0876    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0842   -4.1970   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6099    0.0492    1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0287    1.0502    1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189    3.0044    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8069    3.8838    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3410    2.2788    1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5649    3.4754    2.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716    5.1719    1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5391    8.0302    2.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 24 40  1  0
 19 41  1  6
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 42  5  1  0
 16  9  1  0
 40 19  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
 10 60  1  0
 15 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  1
 23 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  6
 25 76  1  0
 25 77  1  0
 26 78  1  0
 28 79  1  0
 28 80  1  0
 28 81  1  0
 29 82  1  0
 30 83  1  0
 31 84  1  6
 32 85  1  0
 33 86  1  6
 34 87  1  0
 34 88  1  0
 34 89  1  0
 35 90  1  0
 36 91  1  0
 39 92  1  0
 42 93  1  1
 43 94  1  0
 44 95  1  0
 46 96  1  0
 46 97  1  0
 46 98  1  0
 47 99  1  0
 50100  1  0
M  END


  Mrv1652307012120333D          

100102  0  0  0  0            999 V2000
   -5.5063   -0.2674   -4.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3052    1.0273   -3.2674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0233    0.6684   -1.7800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7867   -0.1732   -1.7008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4111   -0.6569   -0.3475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4513   -1.4373    0.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8582   -2.5806   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3619   -3.0094   -1.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9532   -3.3977    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4907   -4.5603   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4358   -5.0070    0.4180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5589   -4.1789    1.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5143   -4.3400    2.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2875   -5.3201    2.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5741   -3.4140    3.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6328   -3.1387    1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1799   -1.5904   -0.4680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0669   -1.0759    0.3812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7023    0.3740    0.1789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2047    0.9870    1.4837 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7898    2.0838    1.2261 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9389    1.3703    0.4900 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0743    2.3291    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900    0.8713   -0.7930 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2568   -0.2928   -1.3097 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6547    0.1142   -1.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178   -0.4143   -0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455   -1.4922    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    0.0449   -1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762   -0.3868   -0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5061    0.2042   -1.1267 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7330   -0.0714   -2.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6076   -0.2930   -0.2439 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3732    0.0720    1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9145   -1.7269   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9649   -2.5308    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2613   -3.9487    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2947   -4.6535    1.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5047   -4.4910   -0.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    0.6271   -0.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141    1.0775   -0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9715    0.4380    0.5559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0279    1.4257    0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7685    2.6818    1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7502    3.6666    1.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1780    3.3485    1.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474    4.9317    1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2980    5.9468    2.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5080    5.6908    2.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8952    7.2780    2.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6837   -1.0912   -3.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3987   -0.2417   -4.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5801   -0.5761   -4.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1837    1.6977   -3.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268    1.5872   -3.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9367    0.2154   -1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993    1.6593   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905   -0.9897   -2.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474    0.5041   -2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1335   -5.0121   -1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1730   -2.6178    3.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5168   -2.3219    1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -1.5848   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4206   -2.6123   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -1.7366    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089   -1.3283    1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259    1.3822    2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041    0.1914    2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280    2.5188    2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238    2.8094    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2057    0.5143    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671    2.6208   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    1.8704    0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563    3.2511    0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147    1.6949   -1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460   -1.1749   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -0.5737   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550    0.8924   -2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032   -1.1519    0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733   -2.0069    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171   -2.2889   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1640    0.8544   -1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1366   -1.1776    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4758    1.3127   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8646    0.7475   -2.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5197    0.3138   -0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4926   -0.4996    1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0606    1.1380    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2981   -0.1219    1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1015   -2.1373   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7711   -2.0876    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0842   -4.1970   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6099    0.0492    1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0287    1.0502    1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189    3.0044    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8069    3.8838    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3410    2.2788    1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5649    3.4754    2.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716    5.1719    1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5391    8.0302    2.3439 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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  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
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  2  0  0  0  0
  5 17  1  0  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  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 24 40  1  0  0  0  0
 19 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 42  5  1  0  0  0  0
 16  9  1  0  0  0  0
 40 19  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  2 54  1  0  0  0  0
  2 55  1  0  0  0  0
  3 56  1  0  0  0  0
  3 57  1  0  0  0  0
  4 58  1  0  0  0  0
  4 59  1  0  0  0  0
 10 60  1  0  0  0  0
 15 61  1  0  0  0  0
 16 62  1  0  0  0  0
 17 63  1  0  0  0  0
 17 64  1  0  0  0  0
 18 65  1  0  0  0  0
 18 66  1  0  0  0  0
 20 67  1  0  0  0  0
 20 68  1  0  0  0  0
 21 69  1  0  0  0  0
 21 70  1  0  0  0  0
 22 71  1  1  0  0  0
 23 72  1  0  0  0  0
 23 73  1  0  0  0  0
 23 74  1  0  0  0  0
 24 75  1  6  0  0  0
 25 76  1  0  0  0  0
 25 77  1  0  0  0  0
 26 78  1  0  0  0  0
 28 79  1  0  0  0  0
 28 80  1  0  0  0  0
 28 81  1  0  0  0  0
 29 82  1  0  0  0  0
 30 83  1  0  0  0  0
 31 84  1  6  0  0  0
 32 85  1  0  0  0  0
 33 86  1  6  0  0  0
 34 87  1  0  0  0  0
 34 88  1  0  0  0  0
 34 89  1  0  0  0  0
 35 90  1  0  0  0  0
 36 91  1  0  0  0  0
 39 92  1  0  0  0  0
 42 93  1  1  0  0  0
 43 94  1  0  0  0  0
 44 95  1  0  0  0  0
 46 96  1  0  0  0  0
 46 97  1  0  0  0  0
 46 98  1  0  0  0  0
 47 99  1  0  0  0  0
 50100  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009642

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(\[H])=C(/[H])\C(=C(/[H])C([H])([H])[C@@]1([H])O[C@]2(O[C@@]([H])(C(\[H])=C(/[H])\C(=C(/[H])C(=O)O[H])\C([H])([H])[H])[C@@](OC(=O)C3=C([H])OC(=C3[H])C(=O)O[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H50O12/c1-6-7-17-37(50-36(46)28-22-31(35(44)45)47-23-28)19-20-38(49-32(37)14-10-25(3)21-34(42)43)18-16-27(5)30(48-38)13-9-24(2)8-12-29(39)26(4)11-15-33(40)41/h8-12,14-15,21-23,26-27,29-30,32,39H,6-7,13,16-20H2,1-5H3,(H,40,41)(H,42,43)(H,44,45)/b12-8+,14-10+,15-11+,24-9+,25-21+/t26-,27-,29-,30+,32-,37+,38-/m0/s1

> <INCHI_KEY>
ZBIIEXHGHPBXDS-ICLBWEOJSA-N

> <FORMULA>
C38H50O12

> <MOLECULAR_WEIGHT>
698.806

> <EXACT_MASS>
698.33022705

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
77.0465357364895

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({[(2S,3R,6S,8R,9S)-3-butyl-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-8-[(2E,4E,6S,7S,8E)-9-carboxy-6-hydroxy-3,7-dimethylnona-2,4,8-trien-1-yl]-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl]oxy}carbonyl)furan-2-carboxylic acid

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
6.891163707999995

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.074978671297245

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.841201957826866

> <JCHEM_PKA_STRONGEST_BASIC>
5.47615950873832

> <JCHEM_POLAR_SURFACE_AREA>
190.02999999999994

> <JCHEM_REFRACTIVITY>
188.83330000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({[(2S,3R,6S,8R,9S)-3-butyl-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-8-[(2E,4E,6S,7S,8E)-9-carboxy-6-hydroxy-3,7-dimethylnona-2,4,8-trien-1-yl]-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl]oxy}carbonyl)furan-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

100102  0  0  0  0  0  0  0  0999 V2000
   -5.5063   -0.2674   -4.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3052    1.0273   -3.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0233    0.6684   -1.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7867   -0.1732   -1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111   -0.6569   -0.3475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4513   -1.4373    0.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8582   -2.5806   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3619   -3.0094   -1.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9532   -3.3977    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4907   -4.5603   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4358   -5.0070    0.4180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5589   -4.1789    1.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5143   -4.3400    2.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2875   -5.3201    2.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5741   -3.4140    3.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6328   -3.1387    1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1799   -1.5904   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669   -1.0759    0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023    0.3740    0.1789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2047    0.9870    1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7898    2.0838    1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389    1.3703    0.4900 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0743    2.3291    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900    0.8713   -0.7930 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2568   -0.2928   -1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    0.1142   -1.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178   -0.4143   -0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455   -1.4922    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    0.0449   -1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762   -0.3868   -0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5061    0.2042   -1.1267 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7330   -0.0714   -2.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6076   -0.2930   -0.2439 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3732    0.0720    1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9145   -1.7269   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9649   -2.5308    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2613   -3.9487    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2947   -4.6535    1.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5047   -4.4910   -0.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    0.6271   -0.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141    1.0775   -0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9715    0.4380    0.5559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0279    1.4257    0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7685    2.6818    1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7502    3.6666    1.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1780    3.3485    1.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474    4.9317    1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2980    5.9468    2.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5080    5.6908    2.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8952    7.2780    2.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6837   -1.0912   -3.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3987   -0.2417   -4.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5801   -0.5761   -4.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1837    1.6977   -3.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268    1.5872   -3.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9367    0.2154   -1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993    1.6593   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905   -0.9897   -2.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474    0.5041   -2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1335   -5.0121   -1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1730   -2.6178    3.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5168   -2.3219    1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -1.5848   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4206   -2.6123   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -1.7366    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089   -1.3283    1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259    1.3822    2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041    0.1914    2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280    2.5188    2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238    2.8094    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2057    0.5143    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671    2.6208   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    1.8704    0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563    3.2511    0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147    1.6949   -1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460   -1.1749   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -0.5737   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550    0.8924   -2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032   -1.1519    0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733   -2.0069    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171   -2.2889   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1640    0.8544   -1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1366   -1.1776    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4758    1.3127   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8646    0.7475   -2.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5197    0.3138   -0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4926   -0.4996    1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0606    1.1380    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2981   -0.1219    1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1015   -2.1373   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7711   -2.0876    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0842   -4.1970   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6099    0.0492    1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0287    1.0502    1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189    3.0044    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8069    3.8838    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3410    2.2788    1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5649    3.4754    2.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716    5.1719    1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5391    8.0302    2.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 24 40  1  0
 19 41  1  6
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 42  5  1  0
 16  9  1  0
 40 19  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
 10 60  1  0
 15 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  1
 23 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  6
 25 76  1  0
 25 77  1  0
 26 78  1  0
 28 79  1  0
 28 80  1  0
 28 81  1  0
 29 82  1  0
 30 83  1  0
 31 84  1  6
 32 85  1  0
 33 86  1  6
 34 87  1  0
 34 88  1  0
 34 89  1  0
 35 90  1  0
 36 91  1  0
 39 92  1  0
 42 93  1  1
 43 94  1  0
 44 95  1  0
 46 96  1  0
 46 97  1  0
 46 98  1  0
 47 99  1  0
 50100  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -5.506  -0.267  -4.049  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.305   1.027  -3.267  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.023   0.668  -1.780  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.787  -0.173  -1.701  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.411  -0.657  -0.348  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.451  -1.437   0.192  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.858  -2.581  -0.442  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.362  -3.009  -1.513  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.953  -3.398   0.137  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.491  -4.560  -0.357  0.00  0.00           C+0
HETATM   11  O   UNK     0      -7.436  -5.007   0.418  0.00  0.00           O+0
HETATM   12  C   UNK     0      -7.559  -4.179   1.430  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.514  -4.340   2.512  0.00  0.00           C+0
HETATM   14  O   UNK     0      -9.287  -5.320   2.525  0.00  0.00           O+0
HETATM   15  O   UNK     0      -8.574  -3.414   3.530  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.633  -3.139   1.290  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.180  -1.590  -0.468  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.067  -1.076   0.381  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.702   0.374   0.179  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.205   0.987   1.484  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.790   2.084   1.226  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.939   1.370   0.490  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.074   2.329   0.270  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.390   0.871  -0.793  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.257  -0.293  -1.310  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.655   0.114  -1.549  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.718  -0.414  -0.951  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.446  -1.492   0.023  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.062   0.045  -1.234  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.176  -0.387  -0.720  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.506   0.204  -1.127  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.733  -0.071  -2.469  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.608  -0.293  -0.244  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.373   0.072   1.211  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.915  -1.727  -0.403  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.965  -2.531   0.637  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.261  -3.949   0.543  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.295  -4.654   1.562  0.00  0.00           O+0
HETATM   39  O   UNK     0      10.505  -4.491  -0.709  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.073   0.627  -0.898  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.914   1.077  -0.057  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.971   0.438   0.556  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.028   1.426   0.927  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.769   2.682   1.153  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.750   3.667   1.510  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.178   3.349   1.649  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.347   4.932   1.720  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.298   5.947   2.079  0.00  0.00           C+0
HETATM   49  O   UNK     0      -6.508   5.691   2.205  0.00  0.00           O+0
HETATM   50  O   UNK     0      -4.895   7.278   2.305  0.00  0.00           O+0
HETATM   51  H   UNK     0      -5.684  -1.091  -3.297  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.399  -0.242  -4.690  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.580  -0.576  -4.578  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.184   1.698  -3.332  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.427   1.587  -3.603  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.937   0.215  -1.396  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.899   1.659  -1.254  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.791  -0.990  -2.466  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.947   0.504  -2.082  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.133  -5.012  -1.287  0.00  0.00           H+0
HETATM   61  H   UNK     0      -9.173  -2.618   3.510  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.517  -2.322   1.977  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.851  -1.585  -1.515  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.421  -2.612  -0.100  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.176  -1.737   0.128  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.209  -1.328   1.481  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.026   1.382   2.112  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.304   0.191   2.063  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.128   2.519   2.164  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.324   2.809   0.524  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.206   0.514   1.143  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.167   2.621  -0.791  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.999   1.870   0.664  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.856   3.251   0.859  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.615   1.695  -1.552  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.146  -1.175  -0.659  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.796  -0.574  -2.284  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.855   0.892  -2.263  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.903  -1.152   0.929  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.373  -2.007   0.332  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.817  -2.289  -0.436  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.164   0.854  -1.970  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.137  -1.178   0.009  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.476   1.313  -1.021  0.00  0.00           H+0
HETATM   85  H   UNK     0       8.865   0.748  -2.985  0.00  0.00           H+0
HETATM   86  H   UNK     0      10.520   0.314  -0.535  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.493  -0.500   1.603  0.00  0.00           H+0
HETATM   88  H   UNK     0       9.061   1.138   1.226  0.00  0.00           H+0
HETATM   89  H   UNK     0      10.298  -0.122   1.762  0.00  0.00           H+0
HETATM   90  H   UNK     0      10.101  -2.137  -1.378  0.00  0.00           H+0
HETATM   91  H   UNK     0       9.771  -2.088   1.613  0.00  0.00           H+0
HETATM   92  H   UNK     0      10.084  -4.197  -1.561  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.610   0.049   1.550  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.029   1.050   1.012  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.719   3.004   1.062  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.807   3.884   0.888  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.341   2.279   1.424  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.565   3.475   2.691  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.272   5.172   1.611  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.539   8.030   2.344  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3   54   55                                             
CONECT    3    2    4   56   57                                             
CONECT    4    3    5   58   59                                             
CONECT    5    4    6   17   42                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   16                                                  
CONECT   10    9   11   60                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   61                                                       
CONECT   16   12    9   62                                                  
CONECT   17    5   18   63   64                                             
CONECT   18   17   19   65   66                                             
CONECT   19   18   20   41   40                                             
CONECT   20   19   21   67   68                                             
CONECT   21   20   22   69   70                                             
CONECT   22   21   23   24   71                                             
CONECT   23   22   72   73   74                                             
CONECT   24   22   25   40   75                                             
CONECT   25   24   26   76   77                                             
CONECT   26   25   27   78                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   79   80   81                                             
CONECT   29   27   30   82                                                  
CONECT   30   29   31   83                                                  
CONECT   31   30   32   33   84                                             
CONECT   32   31   85                                                       
CONECT   33   31   34   35   86                                             
CONECT   34   33   87   88   89                                             
CONECT   35   33   36   90                                                  
CONECT   36   35   37   91                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   92                                                       
CONECT   40   24   19                                                       
CONECT   41   19   42                                                       
CONECT   42   41   43    5   93                                             
CONECT   43   42   44   94                                                  
CONECT   44   43   45   95                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45   96   97   98                                             
CONECT   47   45   48   99                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48  100                                                       
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    2                                                            
CONECT   56    3                                                            
CONECT   57    3                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60   10                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   18                                                            
CONECT   67   20                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   22                                                            
CONECT   72   23                                                            
CONECT   73   23                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   25                                                            
CONECT   77   25                                                            
CONECT   78   26                                                            
CONECT   79   28                                                            
CONECT   80   28                                                            
CONECT   81   28                                                            
CONECT   82   29                                                            
CONECT   83   30                                                            
CONECT   84   31                                                            
CONECT   85   32                                                            
CONECT   86   33                                                            
CONECT   87   34                                                            
CONECT   88   34                                                            
CONECT   89   34                                                            
CONECT   90   35                                                            
CONECT   91   36                                                            
CONECT   92   39                                                            
CONECT   93   42                                                            
CONECT   94   43                                                            
CONECT   95   44                                                            
CONECT   96   46                                                            
CONECT   97   46                                                            
CONECT   98   46                                                            
CONECT   99   47                                                            
CONECT  100   50                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  204    0
END

RDKit          3D

100102  0  0  0  0  0  0  0  0999 V2000
   -5.5063   -0.2674   -4.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3052    1.0273   -3.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0233    0.6684   -1.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7867   -0.1732   -1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111   -0.6569   -0.3475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4513   -1.4373    0.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8582   -2.5806   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3619   -3.0094   -1.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9532   -3.3977    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4907   -4.5603   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4358   -5.0070    0.4180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5589   -4.1789    1.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5143   -4.3400    2.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2875   -5.3201    2.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5741   -3.4140    3.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6328   -3.1387    1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1799   -1.5904   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669   -1.0759    0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023    0.3740    0.1789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2047    0.9870    1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7898    2.0838    1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389    1.3703    0.4900 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0743    2.3291    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900    0.8713   -0.7930 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2568   -0.2928   -1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    0.1142   -1.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178   -0.4143   -0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455   -1.4922    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    0.0449   -1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762   -0.3868   -0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5061    0.2042   -1.1267 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7330   -0.0714   -2.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6076   -0.2930   -0.2439 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3732    0.0720    1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9145   -1.7269   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9649   -2.5308    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2613   -3.9487    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2947   -4.6535    1.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5047   -4.4910   -0.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    0.6271   -0.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141    1.0775   -0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9715    0.4380    0.5559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0279    1.4257    0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7685    2.6818    1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7502    3.6666    1.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1780    3.3485    1.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474    4.9317    1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2980    5.9468    2.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5080    5.6908    2.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8952    7.2780    2.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6837   -1.0912   -3.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3987   -0.2417   -4.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5801   -0.5761   -4.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1837    1.6977   -3.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268    1.5872   -3.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9367    0.2154   -1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993    1.6593   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905   -0.9897   -2.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474    0.5041   -2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1335   -5.0121   -1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1730   -2.6178    3.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5168   -2.3219    1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -1.5848   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4206   -2.6123   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -1.7366    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089   -1.3283    1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259    1.3822    2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041    0.1914    2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280    2.5188    2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238    2.8094    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2057    0.5143    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671    2.6208   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    1.8704    0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563    3.2511    0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147    1.6949   -1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460   -1.1749   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -0.5737   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550    0.8924   -2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032   -1.1519    0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733   -2.0069    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171   -2.2889   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1640    0.8544   -1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1366   -1.1776    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4758    1.3127   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8646    0.7475   -2.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5197    0.3138   -0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4926   -0.4996    1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0606    1.1380    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2981   -0.1219    1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1015   -2.1373   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7711   -2.0876    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0842   -4.1970   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6099    0.0492    1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0287    1.0502    1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189    3.0044    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8069    3.8838    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3410    2.2788    1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5649    3.4754    2.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716    5.1719    1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5391    8.0302    2.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 24 40  1  0
 19 41  1  6
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 42  5  1  0
 16  9  1  0
 40 19  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
 10 60  1  0
 15 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  1
 23 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  6
 25 76  1  0
 25 77  1  0
 26 78  1  0
 28 79  1  0
 28 80  1  0
 28 81  1  0
 29 82  1  0
 30 83  1  0
 31 84  1  6
 32 85  1  0
 33 86  1  6
 34 87  1  0
 34 88  1  0
 34 89  1  0
 35 90  1  0
 36 91  1  0
 39 92  1  0
 42 93  1  1
 43 94  1  0
 44 95  1  0
 46 96  1  0
 46 97  1  0
 46 98  1  0
 47 99  1  0
 50100  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
4-({[(2S,3R,6S,8R,9S)-3-butyl-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-8-[(2E,4E,6S,7S,8E)-9-carboxy-6-hydroxy-3,7-dimethylnona-2,4,8-trien-1-yl]-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl]oxy}carbonyl)furan-2-carboxylate	Generator

Chemical Formula

C₃₈H₅₀O₁₂

Average Mass

698.8060 Da

Monoisotopic Mass

698.33023 Da

IUPAC Name

4-({[(2S,3R,6S,8R,9S)-3-butyl-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-8-[(2E,4E,6S,7S,8E)-9-carboxy-6-hydroxy-3,7-dimethylnona-2,4,8-trien-1-yl]-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl]oxy}carbonyl)furan-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCC[C@]1(CC[C@]2(CC[C@H](C)[C@@H](C\C=C(/C)\C=C\[C@H](O)[C@@H](C)\C=C\C(O)=O)O2)O[C@H]1\C=C\C(\C)=C\C(O)=O)OC(=O)C1=COC(=C1)C(O)=O

InChI Identifier

InChI=1S/C38H50O12/c1-6-7-17-37(50-36(46)28-22-31(35(44)45)47-23-28)19-20-38(49-32(37)14-10-25(3)21-34(42)43)18-16-27(5)30(48-38)13-9-24(2)8-12-29(39)26(4)11-15-33(40)41/h8-12,14-15,21-23,26-27,29-30,32,39H,6-7,13,16-20H2,1-5H3,(H,40,41)(H,42,43)(H,44,45)/b12-8+,14-10+,15-11+,24-9+,25-21+/t26-,27-,29-,30+,32-,37+,38-/m0/s1

InChI Key

ZBIIEXHGHPBXDS-ICLBWEOJSA-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
Streptomyces sp.	NPAtlas	21152660

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Tetracarboxylic acid or derivatives
C-glycosyl compound
Glycosyl compound
Furoic acid ester
Fatty alcohol
Furoic acid or derivatives
Furan-3-carboxylic acid ester
Furan-3-carboxylic acid or derivatives
Furoic acid
Ketal
Fatty acyl
Oxane
Heteroaromatic compound
Furan
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Organic oxide
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	4.95	ALOGPS
logP	6.89	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	-5.8	ChemAxon
pKa (Strongest Basic)	5.48	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	190.03 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	188.83 m³·mol⁻¹	ChemAxon
Polarizability	77.05 Å³	ChemAxon
Number of Rings	3	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

NPAtlas ID

NPA010559

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439730

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53310730

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fremlin L, Farrugia M, Piggott AM, Khalil Z, Lacey E, Capon RJ: Reveromycins revealed: new polyketide spiroketals from Australian marine-derived and terrestrial Streptomyces spp. A case of natural products vs. artifacts. Org Biomol Chem. 2011 Feb 21;9(4):1201-11. doi: 10.1039/c0ob00654h. Epub 2010 Dec 14. [PubMed:21152660 ]

Showing NP-Card for Reveromycin K (NP0009642)

MOL for NP0009642 (Reveromycin K)

3D MOL for NP0009642 (Reveromycin K)

3D SDF for NP0009642 (Reveromycin K)

3D-SDF for NP0009642 (Reveromycin K)

PDB for NP0009642 (Reveromycin K)

3D PDB for NP0009642 (Reveromycin K)

SMILES for NP0009642 (Reveromycin K)

INCHI for NP0009642 (Reveromycin K)

Structure for NP0009642 (Reveromycin K)

3D Structure for NP0009642 (Reveromycin K)