NP-MRD: Showing NP-Card for withalongolide J (NP0036402)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 19:35:04 UTC

Updated at

2021-06-30 00:08:02 UTC

NP-MRD ID

NP0036402

Secondary Accession Numbers

None

Natural Product Identification

Common Name

withalongolide J

Provided By

JEOL Database JEOL Logo

Description

Withalongolide J is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. withalongolide J is found in Physalis longifolia. withalongolide J was first documented in 2011 (Zhang, H., et al.). Based on a literature review very few articles have been published on withalongolide J.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121353D          

 97102  0  0  0  0            999 V2000
   -3.2735    4.1148    3.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    2.9840    3.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447    3.1088    3.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288    4.4041    3.5142 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7438    4.2158    2.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106    4.0467    1.1695 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1556    3.2268    0.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904    2.9502   -0.8856 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8602    2.0277   -1.4888 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5923    1.7332   -2.8573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652    4.2496   -1.6962 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1904    4.0138   -3.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270    5.1831   -1.0059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3656    6.4524   -1.6802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0364    5.4072    0.4621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0049    6.2005    1.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    1.9031    3.9238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7501    0.7397    4.6138 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0147   -0.6126    4.5209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7528   -1.6793    5.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4975   -1.0497    3.0987 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4112   -2.3142    3.1285 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3593   -2.9347    1.7240 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5975   -1.9096    0.8969 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0271   -2.3560   -0.4586 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1566   -2.8667   -1.3702 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8239   -2.8591   -2.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -2.2929   -3.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -2.3696   -4.8683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8221   -1.0064   -5.4717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0981   -1.1365   -6.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445   -0.3985   -4.7939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8381   -0.2594   -3.2821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9118    0.8312   -3.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400   -1.5583   -2.5365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5390   -2.5402   -2.3196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2452   -2.8398   -3.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041   -1.1631   -1.1355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6840   -0.4521   -0.1731 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0490   -0.0988    1.1801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4500   -1.3283    1.8857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5685   -2.3292    2.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892    0.5668    4.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9161    1.6366    4.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1322    1.4952    4.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8137    5.0920    4.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0203    3.9965    4.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7921    4.1381    2.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167    4.7159    4.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943    5.2259    3.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7444    3.5088    1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678    2.4156   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466    2.5013   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320    1.0910   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8026    1.1424   -2.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359    4.7542   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030    3.3463   -3.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455    4.7814   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    6.2307   -2.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    5.9934    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160    6.9590    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2594    1.6471    2.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617    2.1481    4.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415    0.9847    5.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9465   -0.4507    5.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980   -2.6156    5.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9222   -1.3277    6.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -1.9001    4.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734   -0.2437    2.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0942   -3.0652    3.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367   -2.0280    3.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655   -3.1160    1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352   -3.8967    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221   -1.1084    0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773   -3.1796   -0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596   -2.2569   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219   -3.8884   -1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495   -3.3572   -3.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960   -2.7702   -5.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878   -3.0860   -5.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348   -0.3291   -5.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094   -1.5246   -7.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347   -0.9934   -5.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367    0.5851   -5.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7836    0.0682   -2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285    1.6194   -3.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987   -3.4905   -1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779   -2.1135   -1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8928   -3.5342   -3.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0868   -0.4273   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439    0.4782   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712   -1.0634    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154    0.3779    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704    0.6521    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0422   -2.7659    1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661   -1.8338    2.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050   -3.1674    2.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 33  1  0  0  0  0
 35 28  1  0  0  0  0
 18 17  1  0  0  0  0
 43 44  1  0  0  0  0
 44  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3 17  1  0  0  0  0
 38 39  1  0  0  0  0
 44 45  2  0  0  0  0
 25 24  1  0  0  0  0
  3  4  1  0  0  0  0
 41 40  1  0  0  0  0
  2  1  1  0  0  0  0
 40 39  1  0  0  0  0
 33 34  1  0  0  0  0
 41 24  1  0  0  0  0
 41 42  1  1  0  0  0
 32 30  1  0  0  0  0
 19 20  1  0  0  0  0
 32 33  1  0  0  0  0
 35 36  1  1  0  0  0
 30 29  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 30 31  1  0  0  0  0
 28 27  2  0  0  0  0
  4  5  1  0  0  0  0
 24 23  1  0  0  0  0
 23 22  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 27 26  1  0  0  0  0
 21 19  1  0  0  0  0
 25 26  1  0  0  0  0
 19 18  1  0  0  0  0
 18 43  1  0  0  0  0
 38 25  1  0  0  0  0
  6 15  1  0  0  0  0
 15 13  1  0  0  0  0
 13 11  1  0  0  0  0
 11  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 29 28  1  0  0  0  0
  9 10  1  0  0  0  0
  8  9  1  0  0  0  0
  6  5  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  1  0  0  0  0
 30 81  1  6  0  0  0
 29 79  1  0  0  0  0
 29 80  1  0  0  0  0
 33 85  1  1  0  0  0
 27 78  1  0  0  0  0
 26 76  1  0  0  0  0
 26 77  1  0  0  0  0
 38 90  1  6  0  0  0
 25 75  1  1  0  0  0
 40 93  1  0  0  0  0
 40 94  1  0  0  0  0
 39 91  1  0  0  0  0
 39 92  1  0  0  0  0
 24 74  1  6  0  0  0
 23 72  1  0  0  0  0
 23 73  1  0  0  0  0
 22 70  1  0  0  0  0
 22 71  1  0  0  0  0
 21 69  1  6  0  0  0
 19 65  1  1  0  0  0
 18 64  1  1  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
 34 86  1  0  0  0  0
 42 95  1  0  0  0  0
 42 96  1  0  0  0  0
 42 97  1  0  0  0  0
 20 66  1  0  0  0  0
 20 67  1  0  0  0  0
 20 68  1  0  0  0  0
 36 87  1  0  0  0  0
 36 88  1  0  0  0  0
 37 89  1  0  0  0  0
 31 82  1  0  0  0  0
 12 57  1  0  0  0  0
  6 51  1  1  0  0  0
 11 56  1  6  0  0  0
 13 58  1  1  0  0  0
 14 59  1  0  0  0  0
 15 60  1  6  0  0  0
 16 61  1  0  0  0  0
  9 53  1  0  0  0  0
  9 54  1  0  0  0  0
  8 52  1  1  0  0  0
 10 55  1  0  0  0  0
M  END

     RDKit          3D

 97102  0  0  0  0  0  0  0  0999 V2000
   -3.2735    4.1148    3.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    2.9840    3.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447    3.1088    3.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288    4.4041    3.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438    4.2158    2.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106    4.0467    1.1695 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1556    3.2268    0.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904    2.9502   -0.8856 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8602    2.0277   -1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923    1.7332   -2.8573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652    4.2496   -1.6962 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1904    4.0138   -3.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270    5.1831   -1.0059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3656    6.4524   -1.6802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0364    5.4072    0.4621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0049    6.2005    1.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    1.9031    3.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501    0.7397    4.6138 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0147   -0.6126    4.5209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7528   -1.6793    5.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4975   -1.0497    3.0987 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4112   -2.3142    3.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3593   -2.9347    1.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975   -1.9096    0.8969 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0271   -2.3560   -0.4586 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1566   -2.8667   -1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239   -2.8591   -2.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -2.2929   -3.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -2.3696   -4.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8221   -1.0064   -5.4717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0981   -1.1365   -6.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445   -0.3985   -4.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -0.2594   -3.2821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9118    0.8312   -3.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400   -1.5583   -2.5365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5390   -2.5402   -2.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452   -2.8398   -3.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041   -1.1631   -1.1355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6840   -0.4521   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490   -0.0988    1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -1.3283    1.8857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5685   -2.3292    2.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892    0.5668    4.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9161    1.6366    4.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1322    1.4952    4.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8137    5.0920    4.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0203    3.9965    4.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7921    4.1381    2.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167    4.7159    4.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943    5.2259    3.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7444    3.5088    1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678    2.4156   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466    2.5013   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320    1.0910   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8026    1.1424   -2.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359    4.7542   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030    3.3463   -3.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455    4.7814   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    6.2307   -2.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    5.9934    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160    6.9590    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2594    1.6471    2.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617    2.1481    4.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415    0.9847    5.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9465   -0.4507    5.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980   -2.6156    5.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9222   -1.3277    6.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -1.9001    4.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734   -0.2437    2.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0942   -3.0652    3.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367   -2.0280    3.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655   -3.1160    1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352   -3.8967    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221   -1.1084    0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773   -3.1796   -0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596   -2.2569   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219   -3.8884   -1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495   -3.3572   -3.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960   -2.7702   -5.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878   -3.0860   -5.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348   -0.3291   -5.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094   -1.5246   -7.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347   -0.9934   -5.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367    0.5851   -5.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7836    0.0682   -2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285    1.6194   -3.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987   -3.4905   -1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779   -2.1135   -1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8928   -3.5342   -3.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0868   -0.4273   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439    0.4782   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712   -1.0634    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154    0.3779    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704    0.6521    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0422   -2.7659    1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661   -1.8338    2.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050   -3.1674    2.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 33  1  0
 35 28  1  0
 18 17  1  0
 43 44  1  0
 44  2  1  0
  2  3  2  0
  3 17  1  0
 38 39  1  0
 44 45  2  0
 25 24  1  0
  3  4  1  0
 41 40  1  0
  2  1  1  0
 40 39  1  0
 33 34  1  0
 41 24  1  0
 41 42  1  1
 32 30  1  0
 19 20  1  0
 32 33  1  0
 35 36  1  1
 30 29  1  0
 36 37  1  0
 35 38  1  0
 30 31  1  0
 28 27  2  0
  4  5  1  0
 24 23  1  0
 23 22  1  0
 21 22  1  0
 21 41  1  0
 27 26  1  0
 21 19  1  0
 25 26  1  0
 19 18  1  0
 18 43  1  0
 38 25  1  0
  6 15  1  0
 15 13  1  0
 13 11  1  0
 11  8  1  0
  8  7  1  0
  7  6  1  0
 11 12  1  0
 13 14  1  0
 15 16  1  0
 29 28  1  0
  9 10  1  0
  8  9  1  0
  6  5  1  0
 32 83  1  0
 32 84  1  0
 30 81  1  6
 29 79  1  0
 29 80  1  0
 33 85  1  1
 27 78  1  0
 26 76  1  0
 26 77  1  0
 38 90  1  6
 25 75  1  1
 40 93  1  0
 40 94  1  0
 39 91  1  0
 39 92  1  0
 24 74  1  6
 23 72  1  0
 23 73  1  0
 22 70  1  0
 22 71  1  0
 21 69  1  6
 19 65  1  1
 18 64  1  1
 17 62  1  0
 17 63  1  0
  4 49  1  0
  4 50  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 34 86  1  0
 42 95  1  0
 42 96  1  0
 42 97  1  0
 20 66  1  0
 20 67  1  0
 20 68  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 31 82  1  0
 12 57  1  0
  6 51  1  1
 11 56  1  6
 13 58  1  1
 14 59  1  0
 15 60  1  6
 16 61  1  0
  9 53  1  0
  9 54  1  0
  8 52  1  1
 10 55  1  0
M  END


  Mrv1652306202121353D          

 97102  0  0  0  0            999 V2000
   -3.2735    4.1148    3.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    2.9840    3.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447    3.1088    3.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288    4.4041    3.5142 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7438    4.2158    2.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106    4.0467    1.1695 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1556    3.2268    0.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904    2.9502   -0.8856 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8602    2.0277   -1.4888 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5923    1.7332   -2.8573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652    4.2496   -1.6962 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1904    4.0138   -3.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270    5.1831   -1.0059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3656    6.4524   -1.6802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0364    5.4072    0.4621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0049    6.2005    1.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    1.9031    3.9238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7501    0.7397    4.6138 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0147   -0.6126    4.5209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7528   -1.6793    5.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4975   -1.0497    3.0987 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4112   -2.3142    3.1285 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3593   -2.9347    1.7240 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5975   -1.9096    0.8969 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0271   -2.3560   -0.4586 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1566   -2.8667   -1.3702 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8239   -2.8591   -2.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -2.2929   -3.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -2.3696   -4.8683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8221   -1.0064   -5.4717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0981   -1.1365   -6.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445   -0.3985   -4.7939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8381   -0.2594   -3.2821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9118    0.8312   -3.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400   -1.5583   -2.5365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5390   -2.5402   -2.3196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2452   -2.8398   -3.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041   -1.1631   -1.1355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6840   -0.4521   -0.1731 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0490   -0.0988    1.1801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4500   -1.3283    1.8857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5685   -2.3292    2.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892    0.5668    4.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9161    1.6366    4.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1322    1.4952    4.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8137    5.0920    4.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0203    3.9965    4.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7921    4.1381    2.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167    4.7159    4.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943    5.2259    3.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7444    3.5088    1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678    2.4156   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466    2.5013   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320    1.0910   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8026    1.1424   -2.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359    4.7542   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030    3.3463   -3.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455    4.7814   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    6.2307   -2.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    5.9934    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160    6.9590    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2594    1.6471    2.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617    2.1481    4.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415    0.9847    5.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9465   -0.4507    5.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980   -2.6156    5.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9222   -1.3277    6.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -1.9001    4.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734   -0.2437    2.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0942   -3.0652    3.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367   -2.0280    3.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655   -3.1160    1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352   -3.8967    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221   -1.1084    0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773   -3.1796   -0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596   -2.2569   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219   -3.8884   -1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495   -3.3572   -3.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960   -2.7702   -5.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878   -3.0860   -5.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348   -0.3291   -5.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094   -1.5246   -7.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347   -0.9934   -5.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367    0.5851   -5.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7836    0.0682   -2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285    1.6194   -3.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987   -3.4905   -1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779   -2.1135   -1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8928   -3.5342   -3.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0868   -0.4273   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439    0.4782   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712   -1.0634    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154    0.3779    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704    0.6521    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0422   -2.7659    1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661   -1.8338    2.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050   -3.1674    2.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 33  1  0  0  0  0
 35 28  1  0  0  0  0
 18 17  1  0  0  0  0
 43 44  1  0  0  0  0
 44  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3 17  1  0  0  0  0
 38 39  1  0  0  0  0
 44 45  2  0  0  0  0
 25 24  1  0  0  0  0
  3  4  1  0  0  0  0
 41 40  1  0  0  0  0
  2  1  1  0  0  0  0
 40 39  1  0  0  0  0
 33 34  1  0  0  0  0
 41 24  1  0  0  0  0
 41 42  1  1  0  0  0
 32 30  1  0  0  0  0
 19 20  1  0  0  0  0
 32 33  1  0  0  0  0
 35 36  1  1  0  0  0
 30 29  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 30 31  1  0  0  0  0
 28 27  2  0  0  0  0
  4  5  1  0  0  0  0
 24 23  1  0  0  0  0
 23 22  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 27 26  1  0  0  0  0
 21 19  1  0  0  0  0
 25 26  1  0  0  0  0
 19 18  1  0  0  0  0
 18 43  1  0  0  0  0
 38 25  1  0  0  0  0
  6 15  1  0  0  0  0
 15 13  1  0  0  0  0
 13 11  1  0  0  0  0
 11  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 29 28  1  0  0  0  0
  9 10  1  0  0  0  0
  8  9  1  0  0  0  0
  6  5  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  1  0  0  0  0
 30 81  1  6  0  0  0
 29 79  1  0  0  0  0
 29 80  1  0  0  0  0
 33 85  1  1  0  0  0
 27 78  1  0  0  0  0
 26 76  1  0  0  0  0
 26 77  1  0  0  0  0
 38 90  1  6  0  0  0
 25 75  1  1  0  0  0
 40 93  1  0  0  0  0
 40 94  1  0  0  0  0
 39 91  1  0  0  0  0
 39 92  1  0  0  0  0
 24 74  1  6  0  0  0
 23 72  1  0  0  0  0
 23 73  1  0  0  0  0
 22 70  1  0  0  0  0
 22 71  1  0  0  0  0
 21 69  1  6  0  0  0
 19 65  1  1  0  0  0
 18 64  1  1  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
 34 86  1  0  0  0  0
 42 95  1  0  0  0  0
 42 96  1  0  0  0  0
 42 97  1  0  0  0  0
 20 66  1  0  0  0  0
 20 67  1  0  0  0  0
 20 68  1  0  0  0  0
 36 87  1  0  0  0  0
 36 88  1  0  0  0  0
 37 89  1  0  0  0  0
 31 82  1  0  0  0  0
 12 57  1  0  0  0  0
  6 51  1  1  0  0  0
 11 56  1  6  0  0  0
 13 58  1  1  0  0  0
 14 59  1  0  0  0  0
 15 60  1  6  0  0  0
 16 61  1  0  0  0  0
  9 53  1  0  0  0  0
  9 54  1  0  0  0  0
  8 52  1  1  0  0  0
 10 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036402

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])C2=C(C(=O)O[C@]([H])(C2([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])C([H])=C5C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]5(C([H])([H])O[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H52O11/c1-16-18(14-43-32-30(41)29(40)28(39)26(13-35)45-32)10-25(44-31(16)42)17(2)22-6-7-23-21-5-4-19-11-20(37)12-27(38)34(19,15-36)24(21)8-9-33(22,23)3/h4,17,20-30,32,35-41H,5-15H2,1-3H3/t17-,20+,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,32+,33+,34-/m0/s1

> <INCHI_KEY>
JDYYLQIQTRWVFW-ILJUDCBVSA-N

> <FORMULA>
C34H52O11

> <MOLECULAR_WEIGHT>
636.779

> <EXACT_MASS>
636.350962494

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
67.85517341089582

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-[(1S)-1-[(1S,2R,3S,5R,10S,11S,14R,15S)-3,5-dihydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethyl]-3-methyl-4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydro-2H-pyran-2-one

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
0.0954200489999999

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.16944036228076

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20688073927273

> <JCHEM_PKA_STRONGEST_BASIC>
-2.750303716293021

> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998

> <JCHEM_REFRACTIVITY>
163.00060000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-[(1S)-1-[(1S,2R,3S,5R,10S,11S,14R,15S)-3,5-dihydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethyl]-3-methyl-4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydropyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 97102  0  0  0  0  0  0  0  0999 V2000
   -3.2735    4.1148    3.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    2.9840    3.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447    3.1088    3.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288    4.4041    3.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438    4.2158    2.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106    4.0467    1.1695 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1556    3.2268    0.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904    2.9502   -0.8856 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8602    2.0277   -1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923    1.7332   -2.8573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652    4.2496   -1.6962 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1904    4.0138   -3.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270    5.1831   -1.0059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3656    6.4524   -1.6802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0364    5.4072    0.4621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0049    6.2005    1.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    1.9031    3.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501    0.7397    4.6138 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0147   -0.6126    4.5209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7528   -1.6793    5.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4975   -1.0497    3.0987 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4112   -2.3142    3.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3593   -2.9347    1.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975   -1.9096    0.8969 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0271   -2.3560   -0.4586 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1566   -2.8667   -1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239   -2.8591   -2.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -2.2929   -3.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -2.3696   -4.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8221   -1.0064   -5.4717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0981   -1.1365   -6.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445   -0.3985   -4.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -0.2594   -3.2821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9118    0.8312   -3.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400   -1.5583   -2.5365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5390   -2.5402   -2.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452   -2.8398   -3.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041   -1.1631   -1.1355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6840   -0.4521   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490   -0.0988    1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -1.3283    1.8857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5685   -2.3292    2.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892    0.5668    4.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9161    1.6366    4.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1322    1.4952    4.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8137    5.0920    4.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0203    3.9965    4.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7921    4.1381    2.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167    4.7159    4.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943    5.2259    3.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7444    3.5088    1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678    2.4156   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466    2.5013   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320    1.0910   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8026    1.1424   -2.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359    4.7542   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030    3.3463   -3.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455    4.7814   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    6.2307   -2.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    5.9934    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160    6.9590    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2594    1.6471    2.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617    2.1481    4.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415    0.9847    5.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9465   -0.4507    5.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980   -2.6156    5.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9222   -1.3277    6.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -1.9001    4.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734   -0.2437    2.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0942   -3.0652    3.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367   -2.0280    3.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655   -3.1160    1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352   -3.8967    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221   -1.1084    0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773   -3.1796   -0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596   -2.2569   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219   -3.8884   -1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495   -3.3572   -3.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960   -2.7702   -5.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878   -3.0860   -5.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348   -0.3291   -5.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094   -1.5246   -7.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347   -0.9934   -5.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367    0.5851   -5.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7836    0.0682   -2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285    1.6194   -3.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987   -3.4905   -1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779   -2.1135   -1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8928   -3.5342   -3.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0868   -0.4273   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439    0.4782   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712   -1.0634    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154    0.3779    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704    0.6521    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0422   -2.7659    1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661   -1.8338    2.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050   -3.1674    2.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 33  1  0
 35 28  1  0
 18 17  1  0
 43 44  1  0
 44  2  1  0
  2  3  2  0
  3 17  1  0
 38 39  1  0
 44 45  2  0
 25 24  1  0
  3  4  1  0
 41 40  1  0
  2  1  1  0
 40 39  1  0
 33 34  1  0
 41 24  1  0
 41 42  1  1
 32 30  1  0
 19 20  1  0
 32 33  1  0
 35 36  1  1
 30 29  1  0
 36 37  1  0
 35 38  1  0
 30 31  1  0
 28 27  2  0
  4  5  1  0
 24 23  1  0
 23 22  1  0
 21 22  1  0
 21 41  1  0
 27 26  1  0
 21 19  1  0
 25 26  1  0
 19 18  1  0
 18 43  1  0
 38 25  1  0
  6 15  1  0
 15 13  1  0
 13 11  1  0
 11  8  1  0
  8  7  1  0
  7  6  1  0
 11 12  1  0
 13 14  1  0
 15 16  1  0
 29 28  1  0
  9 10  1  0
  8  9  1  0
  6  5  1  0
 32 83  1  0
 32 84  1  0
 30 81  1  6
 29 79  1  0
 29 80  1  0
 33 85  1  1
 27 78  1  0
 26 76  1  0
 26 77  1  0
 38 90  1  6
 25 75  1  1
 40 93  1  0
 40 94  1  0
 39 91  1  0
 39 92  1  0
 24 74  1  6
 23 72  1  0
 23 73  1  0
 22 70  1  0
 22 71  1  0
 21 69  1  6
 19 65  1  1
 18 64  1  1
 17 62  1  0
 17 63  1  0
  4 49  1  0
  4 50  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 34 86  1  0
 42 95  1  0
 42 96  1  0
 42 97  1  0
 20 66  1  0
 20 67  1  0
 20 68  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 31 82  1  0
 12 57  1  0
  6 51  1  1
 11 56  1  6
 13 58  1  1
 14 59  1  0
 15 60  1  6
 16 61  1  0
  9 53  1  0
  9 54  1  0
  8 52  1  1
 10 55  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.273   4.115   3.919  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.283   2.984   3.952  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.945   3.109   3.824  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.229   4.404   3.514  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.744   4.216   2.487  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.211   4.047   1.169  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.156   3.227   0.467  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.790   2.950  -0.886  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.860   2.028  -1.489  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.592   1.733  -2.857  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.665   4.250  -1.696  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.190   4.014  -3.029  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.327   5.183  -1.006  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.366   6.452  -1.680  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.036   5.407   0.462  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.005   6.200   1.056  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.047   1.903   3.924  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.750   0.740   4.614  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.015  -0.613   4.521  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.753  -1.679   5.320  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.498  -1.050   3.099  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.411  -2.314   3.128  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.359  -2.935   1.724  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.598  -1.910   0.897  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.027  -2.356  -0.459  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.157  -2.867  -1.370  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.824  -2.859  -2.829  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.269  -2.293  -3.374  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.489  -2.370  -4.868  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.822  -1.006  -5.472  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.098  -1.137  -6.867  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.045  -0.399  -4.794  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.838  -0.259  -3.282  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.912   0.831  -3.086  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.340  -1.558  -2.537  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.539  -2.540  -2.320  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.245  -2.840  -3.518  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.704  -1.163  -1.135  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.684  -0.452  -0.173  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.049  -0.099   1.180  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.450  -1.328   1.886  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.569  -2.329   2.242  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.089   0.567   4.134  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.916   1.637   4.062  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.132   1.495   4.015  0.00  0.00           O+0
HETATM   46  H   UNK     0      -2.814   5.092   4.085  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.020   3.997   4.713  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.792   4.138   2.955  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.317   4.716   4.412  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.894   5.226   3.252  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.744   3.509   1.213  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.168   2.416  -0.905  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.847   2.501  -1.431  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.932   1.091  -0.925  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.803   1.142  -2.874  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.636   4.754  -1.779  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.803   3.346  -3.414  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.345   4.781  -1.085  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.420   6.231  -2.633  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.960   5.993   0.542  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.116   6.959   0.446  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.259   1.647   2.910  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.862   2.148   4.487  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.842   0.985   5.683  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.947  -0.451   5.085  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.198  -2.616   5.407  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.922  -1.328   6.345  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.734  -1.900   4.897  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.173  -0.244   2.775  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.094  -3.065   3.855  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.437  -2.028   3.389  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.365  -3.116   1.333  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.835  -3.897   1.750  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.322  -1.108   0.670  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.677  -3.180  -0.300  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.060  -2.257  -1.239  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.422  -3.888  -1.073  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.550  -3.357  -3.470  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.396  -2.770  -5.380  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.288  -3.086  -5.094  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.035  -0.329  -5.371  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.309  -1.525  -7.283  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.935  -0.993  -5.023  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.237   0.585  -5.242  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.784   0.068  -2.833  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.329   1.619  -3.490  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.199  -3.490  -1.895  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.278  -2.114  -1.638  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.893  -3.534  -3.304  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.087  -0.427  -1.337  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.044   0.478  -0.626  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.571  -1.063   0.009  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.815   0.378   1.790  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.270   0.652   1.005  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.042  -2.766   1.358  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.366  -1.834   2.804  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.205  -3.167   2.844  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2   44    3    1                                                  
CONECT    3    2   17    4                                                  
CONECT    4    3    5   49   50                                             
CONECT    5    4    6                                                       
CONECT    6   15    7    5   51                                             
CONECT    7    8    6                                                       
CONECT    8   11    7    9   52                                             
CONECT    9   10    8   53   54                                             
CONECT   10    9   55                                                       
CONECT   11   13    8   12   56                                             
CONECT   12   11   57                                                       
CONECT   13   15   11   14   58                                             
CONECT   14   13   59                                                       
CONECT   15    6   13   16   60                                             
CONECT   16   15   61                                                       
CONECT   17   18    3   62   63                                             
CONECT   18   17   19   43   64                                             
CONECT   19   20   21   18   65                                             
CONECT   20   19   66   67   68                                             
CONECT   21   22   41   19   69                                             
CONECT   22   23   21   70   71                                             
CONECT   23   24   22   72   73                                             
CONECT   24   25   41   23   74                                             
CONECT   25   24   26   38   75                                             
CONECT   26   27   25   76   77                                             
CONECT   27   28   26   78                                                  
CONECT   28   35   27   29                                                  
CONECT   29   30   28   79   80                                             
CONECT   30   32   29   31   81                                             
CONECT   31   30   82                                                       
CONECT   32   30   33   83   84                                             
CONECT   33   35   34   32   85                                             
CONECT   34   33   86                                                       
CONECT   35   33   28   36   38                                             
CONECT   36   35   37   87   88                                             
CONECT   37   36   89                                                       
CONECT   38   39   35   25   90                                             
CONECT   39   38   40   91   92                                             
CONECT   40   41   39   93   94                                             
CONECT   41   40   24   42   21                                             
CONECT   42   41   95   96   97                                             
CONECT   43   44   18                                                       
CONECT   44   43    2   45                                                  
CONECT   45   44                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    6                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54    9                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   20                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   22                                                            
CONECT   71   22                                                            
CONECT   72   23                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   26                                                            
CONECT   78   27                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   30                                                            
CONECT   82   31                                                            
CONECT   83   32                                                            
CONECT   84   32                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   36                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   39                                                            
CONECT   93   40                                                            
CONECT   94   40                                                            
CONECT   95   42                                                            
CONECT   96   42                                                            
CONECT   97   42                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  204    0
END

RDKit          3D

97102  0  0  0  0  0  0  0  0999 V2000
   -3.2735    4.1148    3.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    2.9840    3.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447    3.1088    3.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288    4.4041    3.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438    4.2158    2.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106    4.0467    1.1695 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1556    3.2268    0.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904    2.9502   -0.8856 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8602    2.0277   -1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923    1.7332   -2.8573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652    4.2496   -1.6962 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1904    4.0138   -3.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270    5.1831   -1.0059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3656    6.4524   -1.6802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0364    5.4072    0.4621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0049    6.2005    1.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    1.9031    3.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501    0.7397    4.6138 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0147   -0.6126    4.5209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7528   -1.6793    5.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4975   -1.0497    3.0987 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4112   -2.3142    3.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3593   -2.9347    1.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975   -1.9096    0.8969 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0271   -2.3560   -0.4586 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1566   -2.8667   -1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239   -2.8591   -2.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -2.2929   -3.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -2.3696   -4.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8221   -1.0064   -5.4717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0981   -1.1365   -6.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445   -0.3985   -4.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -0.2594   -3.2821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9118    0.8312   -3.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400   -1.5583   -2.5365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5390   -2.5402   -2.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452   -2.8398   -3.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041   -1.1631   -1.1355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6840   -0.4521   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490   -0.0988    1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -1.3283    1.8857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5685   -2.3292    2.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892    0.5668    4.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9161    1.6366    4.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1322    1.4952    4.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8137    5.0920    4.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0203    3.9965    4.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7921    4.1381    2.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167    4.7159    4.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943    5.2259    3.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7444    3.5088    1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678    2.4156   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466    2.5013   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320    1.0910   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8026    1.1424   -2.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359    4.7542   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030    3.3463   -3.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455    4.7814   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    6.2307   -2.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    5.9934    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160    6.9590    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2594    1.6471    2.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617    2.1481    4.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415    0.9847    5.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9465   -0.4507    5.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980   -2.6156    5.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9222   -1.3277    6.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -1.9001    4.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734   -0.2437    2.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0942   -3.0652    3.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367   -2.0280    3.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655   -3.1160    1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352   -3.8967    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221   -1.1084    0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773   -3.1796   -0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596   -2.2569   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219   -3.8884   -1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495   -3.3572   -3.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960   -2.7702   -5.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878   -3.0860   -5.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348   -0.3291   -5.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094   -1.5246   -7.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347   -0.9934   -5.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367    0.5851   -5.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7836    0.0682   -2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285    1.6194   -3.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987   -3.4905   -1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779   -2.1135   -1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8928   -3.5342   -3.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0868   -0.4273   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439    0.4782   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712   -1.0634    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154    0.3779    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704    0.6521    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0422   -2.7659    1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661   -1.8338    2.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050   -3.1674    2.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 33  1  0
 35 28  1  0
 18 17  1  0
 43 44  1  0
 44  2  1  0
  2  3  2  0
  3 17  1  0
 38 39  1  0
 44 45  2  0
 25 24  1  0
  3  4  1  0
 41 40  1  0
  2  1  1  0
 40 39  1  0
 33 34  1  0
 41 24  1  0
 41 42  1  1
 32 30  1  0
 19 20  1  0
 32 33  1  0
 35 36  1  1
 30 29  1  0
 36 37  1  0
 35 38  1  0
 30 31  1  0
 28 27  2  0
  4  5  1  0
 24 23  1  0
 23 22  1  0
 21 22  1  0
 21 41  1  0
 27 26  1  0
 21 19  1  0
 25 26  1  0
 19 18  1  0
 18 43  1  0
 38 25  1  0
  6 15  1  0
 15 13  1  0
 13 11  1  0
 11  8  1  0
  8  7  1  0
  7  6  1  0
 11 12  1  0
 13 14  1  0
 15 16  1  0
 29 28  1  0
  9 10  1  0
  8  9  1  0
  6  5  1  0
 32 83  1  0
 32 84  1  0
 30 81  1  6
 29 79  1  0
 29 80  1  0
 33 85  1  1
 27 78  1  0
 26 76  1  0
 26 77  1  0
 38 90  1  6
 25 75  1  1
 40 93  1  0
 40 94  1  0
 39 91  1  0
 39 92  1  0
 24 74  1  6
 23 72  1  0
 23 73  1  0
 22 70  1  0
 22 71  1  0
 21 69  1  6
 19 65  1  1
 18 64  1  1
 17 62  1  0
 17 63  1  0
  4 49  1  0
  4 50  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 34 86  1  0
 42 95  1  0
 42 96  1  0
 42 97  1  0
 20 66  1  0
 20 67  1  0
 20 68  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 31 82  1  0
 12 57  1  0
  6 51  1  1
 11 56  1  6
 13 58  1  1
 14 59  1  0
 15 60  1  6
 16 61  1  0
  9 53  1  0
  9 54  1  0
  8 52  1  1
 10 55  1  0
M  END

View in JSmol

Synonyms

Value	Source
28-O-beta-D-Glucopyranosyl-1alpha,3beta,19-trihydroxywitha-5,24-dienolide	ChEBI
28-O-b-D-Glucopyranosyl-1a,3b,19-trihydroxywitha-5,24-dienolide	Generator
28-O-Β-D-glucopyranosyl-1α,3β,19-trihydroxywitha-5,24-dienolide	Generator

Chemical Formula

C₃₄H₅₂O₁₁

Average Mass

636.7790 Da

Monoisotopic Mass

636.35096 Da

IUPAC Name

(6R)-6-[(1S)-1-[(1S,2R,3S,5R,10S,11S,14R,15S)-3,5-dihydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethyl]-3-methyl-4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydro-2H-pyran-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])C2=C(C(=O)O[C@]([H])(C2([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])C([H])=C5C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]5(C([H])([H])O[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C34H52O11/c1-16-18(14-43-32-30(41)29(40)28(39)26(13-35)45-32)10-25(44-31(16)42)17(2)22-6-7-23-21-5-4-19-11-20(37)12-27(38)34(19,15-36)24(21)8-9-33(22,23)3/h4,17,20-30,32,35-41H,5-15H2,1-3H3/t17-,20+,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,32+,33+,34-/m0/s1

InChI Key

JDYYLQIQTRWVFW-ILJUDCBVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Physalis longifolia	JEOL database	Zhang, H., et al, J. Nat. Prod. 74, 2532 (2011)

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	0.42	ALOGPS
logP	0.095	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.37 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	163 m³·mol⁻¹	ChemAxon
Polarizability	67.86 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28489504

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

69114

Good Scents ID

Not Available

References

General References

Zhang, H., et al. (2011). Zhang, H., et al, J. Nat. Prod. 74, 2532 (2011). J. Nat. Prod..

Showing NP-Card for withalongolide J (NP0036402)

MOL for NP0036402 (withalongolide J)

3D MOL for NP0036402 (withalongolide J)

3D SDF for NP0036402 (withalongolide J)

3D-SDF for NP0036402 (withalongolide J)

PDB for NP0036402 (withalongolide J)

3D PDB for NP0036402 (withalongolide J)

SMILES for NP0036402 (withalongolide J)

INCHI for NP0036402 (withalongolide J)

Structure for NP0036402 (withalongolide J)

3D Structure for NP0036402 (withalongolide J)