NP-MRD: Showing NP-Card for methyl 3beta,23(R)-dihydroxycycloart-24-en-28-oate 3-sulfate (NP0029071)

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Record Information

Version

1.0

Created at

2021-06-19 20:47:11 UTC

Updated at

2021-06-29 23:56:13 UTC

NP-MRD ID

NP0029071

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 3beta,23(R)-dihydroxycycloart-24-en-28-oate 3-sulfate

Provided By

JEOL Database JEOL Logo

Description

methyl 3beta,23(R)-dihydroxycycloart-24-en-28-oate 3-sulfate is found in Tricleocarpa fragilis. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on (1S,3R,6S,7S,8R,11S,12S,15R,16R)-15-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-7-(methoxycarbonyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl sulfate (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454) (PMID: 26389451) (PMID: 26389436).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122473D          

 88 92  0  0  0  0            999 V2000
    0.2691   -7.9081    0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7514   -6.6724    0.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0477   -6.1259   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003   -6.4873   -1.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337   -4.9281   -1.4884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2679   -4.4825   -2.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235   -3.8032   -0.4157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4774   -3.3260    0.2491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1554   -2.2877    1.3201 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3583   -0.9873    0.6848 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5252   -1.2368   -0.3097 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8014   -0.3970   -0.1397 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6780    1.0128    0.4679 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2730    1.3665    0.9602 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4435    1.8135   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    2.4629    2.0709 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5010    3.9435    1.6706 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1806    4.6622    2.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582    4.7586    1.2327 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5924    6.0472    0.4644 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3717    5.7524   -0.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537    6.8104    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635    6.6548   -0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192    5.5867   -2.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468    7.5645   -1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088    2.1764    2.8062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5400    0.7490    2.4106 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6874    0.1241    1.7155 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6028   -0.4443    2.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791   -1.5170   -1.7390 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6823   -2.6464   -0.9472 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0443   -3.1418   -1.4081 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8893   -4.2071   -2.4858 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0313   -5.3879   -2.0096 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8774   -6.2745   -3.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382   -7.6613   -3.1285 S   0  0  1  0  0  6  0  0  0  0  0  0
    2.1595   -8.4314   -2.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4815   -8.2026   -4.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131   -7.2248   -2.9036 O   0  5  0  0  0  1  0  0  0  0  0  0
    1.0754   -8.3690    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174   -8.5972   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765   -7.7235    1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535   -4.1535   -2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714   -3.6645   -3.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4511   -5.3084   -3.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194   -4.2409    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872   -4.1692    0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783   -2.9012   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602   -2.0809    1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817   -2.7178    2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848   -0.6162    0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3031   -0.2796   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018   -0.9762    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024    1.0899    1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0215    1.7535   -0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6045    2.0062   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    2.7249   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4505    1.0782   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255    2.2122    2.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321    3.9282    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711    5.6835    2.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961    4.1404    3.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170    4.7086    3.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790    4.1405    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435    5.0176    2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029    6.7094    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    6.5247   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026    7.5939    0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074    4.8042   -1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806    5.0874   -2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978    6.0316   -2.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5689    8.0731   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5774    6.9878   -1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191    8.3348   -0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    2.2476    3.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127    2.8701    2.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969    0.8032    1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8759    0.1814    3.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.9860    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490   -1.1456    3.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9827    0.3221    3.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0193   -1.5415   -1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6530   -1.0913   -2.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900   -3.5506   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585   -2.3334   -1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811   -4.5659   -2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572   -3.7691   -3.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799   -5.8838   -1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
 34  5  1  0  0  0  0
 31 30  1  6  0  0  0
 31 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
  5  7  1  0  0  0  0
 31 32  1  0  0  0  0
 14 28  1  0  0  0  0
 28 27  1  0  0  0  0
 27 26  1  0  0  0  0
 26 16  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 14 15  1  6  0  0  0
 23 24  1  0  0  0  0
 20 22  1  0  0  0  0
 23 25  1  0  0  0  0
 17 19  1  0  0  0  0
 35 36  1  0  0  0  0
 22 23  2  3  0  0  0
 36 37  2  0  0  0  0
 17 18  1  0  0  0  0
 36 38  2  0  0  0  0
 31  7  1  0  0  0  0
 36 39  1  1  0  0  0
 11 30  1  6  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
 10 28  1  0  0  0  0
  5  3  1  1  0  0  0
 14 13  1  0  0  0  0
 28 29  1  1  0  0  0
 13 12  1  0  0  0  0
 20 21  1  0  0  0  0
 33 34  1  0  0  0  0
  3  2  1  0  0  0  0
 33 32  1  0  0  0  0
  3  4  2  0  0  0  0
 34 35  1  0  0  0  0
  2  1  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 17 60  1  6  0  0  0
 19 64  1  0  0  0  0
 19 65  1  0  0  0  0
 20 66  1  1  0  0  0
 22 68  1  0  0  0  0
 33 86  1  0  0  0  0
 33 87  1  0  0  0  0
 34 88  1  1  0  0  0
 32 84  1  0  0  0  0
 32 85  1  0  0  0  0
  7 46  1  1  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 10 51  1  6  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 30 82  1  0  0  0  0
 30 83  1  0  0  0  0
 27 77  1  0  0  0  0
 27 78  1  0  0  0  0
 26 75  1  0  0  0  0
 26 76  1  0  0  0  0
 16 59  1  1  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 25 74  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
 29 79  1  0  0  0  0
 29 80  1  0  0  0  0
 29 81  1  0  0  0  0
 21 67  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
M  CHG  1  39  -1
M  END

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
    0.2691   -7.9081    0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7514   -6.6724    0.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0477   -6.1259   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003   -6.4873   -1.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337   -4.9281   -1.4884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2679   -4.4825   -2.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235   -3.8032   -0.4157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4774   -3.3260    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554   -2.2877    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -0.9873    0.6848 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5252   -1.2368   -0.3097 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8014   -0.3970   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780    1.0128    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730    1.3665    0.9602 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4435    1.8135   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    2.4629    2.0709 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5010    3.9435    1.6706 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1806    4.6622    2.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582    4.7586    1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924    6.0472    0.4644 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3717    5.7524   -0.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537    6.8104    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635    6.6548   -0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192    5.5867   -2.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468    7.5645   -1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088    2.1764    2.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400    0.7490    2.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874    0.1241    1.7155 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6028   -0.4443    2.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791   -1.5170   -1.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823   -2.6464   -0.9472 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0443   -3.1418   -1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8893   -4.2071   -2.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313   -5.3879   -2.0096 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8774   -6.2745   -3.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382   -7.6613   -3.1285 S   0  0  1  0  0  6  0  0  0  0  0  0
    2.1595   -8.4314   -2.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4815   -8.2026   -4.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131   -7.2248   -2.9036 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.0754   -8.3690    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174   -8.5972   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765   -7.7235    1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535   -4.1535   -2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714   -3.6645   -3.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4511   -5.3084   -3.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194   -4.2409    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872   -4.1692    0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783   -2.9012   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602   -2.0809    1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817   -2.7178    2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848   -0.6162    0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3031   -0.2796   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018   -0.9762    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024    1.0899    1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0215    1.7535   -0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6045    2.0062   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    2.7249   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4505    1.0782   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255    2.2122    2.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321    3.9282    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711    5.6835    2.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961    4.1404    3.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170    4.7086    3.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790    4.1405    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435    5.0176    2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029    6.7094    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    6.5247   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026    7.5939    0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074    4.8042   -1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806    5.0874   -2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978    6.0316   -2.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5689    8.0731   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5774    6.9878   -1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191    8.3348   -0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    2.2476    3.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127    2.8701    2.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969    0.8032    1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8759    0.1814    3.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.9860    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490   -1.1456    3.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9827    0.3221    3.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0193   -1.5415   -1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6530   -1.0913   -2.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900   -3.5506   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585   -2.3334   -1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811   -4.5659   -2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572   -3.7691   -3.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799   -5.8838   -1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
 34  5  1  0
 31 30  1  6
 31 11  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  0
  5  7  1  0
 31 32  1  0
 14 28  1  0
 28 27  1  0
 27 26  1  0
 26 16  1  0
 14 16  1  0
 16 17  1  0
 19 20  1  0
 14 15  1  6
 23 24  1  0
 20 22  1  0
 23 25  1  0
 17 19  1  0
 35 36  1  0
 22 23  2  3
 36 37  2  0
 17 18  1  0
 36 38  2  0
 31  7  1  0
 36 39  1  1
 11 30  1  6
 11 12  1  0
  5  6  1  0
 10 28  1  0
  5  3  1  1
 14 13  1  0
 28 29  1  1
 13 12  1  0
 20 21  1  0
 33 34  1  0
  3  2  1  0
 33 32  1  0
  3  4  2  0
 34 35  1  0
  2  1  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 17 60  1  6
 19 64  1  0
 19 65  1  0
 20 66  1  1
 22 68  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  1
 32 84  1  0
 32 85  1  0
  7 46  1  1
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  6
 13 54  1  0
 13 55  1  0
 12 52  1  0
 12 53  1  0
 30 82  1  0
 30 83  1  0
 27 77  1  0
 27 78  1  0
 26 75  1  0
 26 76  1  0
 16 59  1  1
 15 56  1  0
 15 57  1  0
 15 58  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 25 74  1  0
  6 43  1  0
  6 44  1  0
  6 45  1  0
 29 79  1  0
 29 80  1  0
 29 81  1  0
 21 67  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
M  CHG  1  39  -1
M  END


  Mrv1652306192122473D          

 88 92  0  0  0  0            999 V2000
    0.2691   -7.9081    0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7514   -6.6724    0.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0477   -6.1259   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003   -6.4873   -1.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337   -4.9281   -1.4884 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.8235   -3.8032   -0.4157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4774   -3.3260    0.2491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1554   -2.2877    1.3201 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3583   -0.9873    0.6848 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5252   -1.2368   -0.3097 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8014   -0.3970   -0.1397 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6780    1.0128    0.4679 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2730    1.3665    0.9602 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4435    1.8135   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    2.4629    2.0709 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5010    3.9435    1.6706 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.2582    4.7586    1.2327 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5924    6.0472    0.4644 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.1088    2.1764    2.8062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5400    0.7490    2.4106 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6874    0.1241    1.7155 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6028   -0.4443    2.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791   -1.5170   -1.7390 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6823   -2.6464   -0.9472 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0443   -3.1418   -1.4081 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8893   -4.2071   -2.4858 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0313   -5.3879   -2.0096 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8774   -6.2745   -3.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382   -7.6613   -3.1285 S   0  0  1  0  0  6  0  0  0  0  0  0
    2.1595   -8.4314   -2.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4815   -8.2026   -4.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131   -7.2248   -2.9036 O   0  5  0  0  0  1  0  0  0  0  0  0
    1.0754   -8.3690    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174   -8.5972   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765   -7.7235    1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1714   -3.6645   -3.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4511   -5.3084   -3.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194   -4.2409    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872   -4.1692    0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5018   -0.9762    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024    1.0899    1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4505    1.0782   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0961    4.1404    3.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3435    5.0176    2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9978    6.0316   -2.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5689    8.0731   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7191    8.3348   -0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    2.2476    3.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4675   -0.9860    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490   -1.1456    3.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
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 34  5  1  0  0  0  0
 31 30  1  6  0  0  0
 31 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 11 10  1  0  0  0  0
  5  7  1  0  0  0  0
 31 32  1  0  0  0  0
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 20 22  1  0  0  0  0
 23 25  1  0  0  0  0
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 36 37  2  0  0  0  0
 17 18  1  0  0  0  0
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 31  7  1  0  0  0  0
 36 39  1  1  0  0  0
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  5  6  1  0  0  0  0
 10 28  1  0  0  0  0
  5  3  1  1  0  0  0
 14 13  1  0  0  0  0
 28 29  1  1  0  0  0
 13 12  1  0  0  0  0
 20 21  1  0  0  0  0
 33 34  1  0  0  0  0
  3  2  1  0  0  0  0
 33 32  1  0  0  0  0
  3  4  2  0  0  0  0
 34 35  1  0  0  0  0
  2  1  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
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 22 68  1  0  0  0  0
 33 86  1  0  0  0  0
 33 87  1  0  0  0  0
 34 88  1  1  0  0  0
 32 84  1  0  0  0  0
 32 85  1  0  0  0  0
  7 46  1  1  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 10 51  1  6  0  0  0
 13 54  1  0  0  0  0
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 12 53  1  0  0  0  0
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 27 77  1  0  0  0  0
 27 78  1  0  0  0  0
 26 75  1  0  0  0  0
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 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 25 74  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
 29 79  1  0  0  0  0
 29 80  1  0  0  0  0
 29 81  1  0  0  0  0
 21 67  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
M  CHG  1  39  -1
M  END
> <DATABASE_ID>
NP0029071

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]4([H])[C@]5(C([H])([H])[C@@]35C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@]4(C(=O)OC([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O7S/c1-19(2)16-21(32)17-20(3)22-10-12-28(5)23-8-9-24-29(6,26(33)37-7)25(38-39(34,35)36)11-13-30(24)18-31(23,30)15-14-27(22,28)4/h16,20-25,32H,8-15,17-18H2,1-7H3,(H,34,35,36)/p-1/t20-,21+,22-,23+,24+,25+,27-,28+,29+,30-,31+/m1/s1

> <INCHI_KEY>
VMURAPDGWGDEJE-VTIRPVDDSA-M

> <FORMULA>
C31H49O7S

> <MOLECULAR_WEIGHT>
565.79

> <EXACT_MASS>
565.320448672

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
63.07826924084762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,6S,7S,8R,11S,12S,15R,16R)-15-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-7-(methoxycarbonyl)-7,12,16-trimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl sulfate

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
4.224648847083718

> <ALOGPS_LOGS>
-6.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.323618701690133

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7405445249672233

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1215634536023282

> <JCHEM_POLAR_SURFACE_AREA>
112.96000000000001

> <JCHEM_REFRACTIVITY>
148.9051

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,7S,8R,11S,12S,15R,16R)-15-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-7-(methoxycarbonyl)-7,12,16-trimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
    0.2691   -7.9081    0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7514   -6.6724    0.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0477   -6.1259   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003   -6.4873   -1.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337   -4.9281   -1.4884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2679   -4.4825   -2.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235   -3.8032   -0.4157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4774   -3.3260    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554   -2.2877    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -0.9873    0.6848 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5252   -1.2368   -0.3097 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8014   -0.3970   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780    1.0128    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730    1.3665    0.9602 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4435    1.8135   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    2.4629    2.0709 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5010    3.9435    1.6706 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1806    4.6622    2.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582    4.7586    1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924    6.0472    0.4644 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3717    5.7524   -0.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537    6.8104    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635    6.6548   -0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192    5.5867   -2.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468    7.5645   -1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088    2.1764    2.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400    0.7490    2.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874    0.1241    1.7155 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6028   -0.4443    2.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791   -1.5170   -1.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823   -2.6464   -0.9472 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0443   -3.1418   -1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8893   -4.2071   -2.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313   -5.3879   -2.0096 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8774   -6.2745   -3.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382   -7.6613   -3.1285 S   0  0  1  0  0  6  0  0  0  0  0  0
    2.1595   -8.4314   -2.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4815   -8.2026   -4.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131   -7.2248   -2.9036 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.0754   -8.3690    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174   -8.5972   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765   -7.7235    1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535   -4.1535   -2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714   -3.6645   -3.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4511   -5.3084   -3.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194   -4.2409    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872   -4.1692    0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783   -2.9012   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602   -2.0809    1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817   -2.7178    2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848   -0.6162    0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3031   -0.2796   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018   -0.9762    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024    1.0899    1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0215    1.7535   -0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6045    2.0062   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    2.7249   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4505    1.0782   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255    2.2122    2.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321    3.9282    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711    5.6835    2.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961    4.1404    3.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170    4.7086    3.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790    4.1405    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435    5.0176    2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029    6.7094    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    6.5247   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026    7.5939    0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074    4.8042   -1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806    5.0874   -2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978    6.0316   -2.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5689    8.0731   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5774    6.9878   -1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191    8.3348   -0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    2.2476    3.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127    2.8701    2.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969    0.8032    1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8759    0.1814    3.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.9860    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490   -1.1456    3.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9827    0.3221    3.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0193   -1.5415   -1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6530   -1.0913   -2.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900   -3.5506   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585   -2.3334   -1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811   -4.5659   -2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572   -3.7691   -3.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799   -5.8838   -1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
 34  5  1  0
 31 30  1  6
 31 11  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  0
  5  7  1  0
 31 32  1  0
 14 28  1  0
 28 27  1  0
 27 26  1  0
 26 16  1  0
 14 16  1  0
 16 17  1  0
 19 20  1  0
 14 15  1  6
 23 24  1  0
 20 22  1  0
 23 25  1  0
 17 19  1  0
 35 36  1  0
 22 23  2  3
 36 37  2  0
 17 18  1  0
 36 38  2  0
 31  7  1  0
 36 39  1  1
 11 30  1  6
 11 12  1  0
  5  6  1  0
 10 28  1  0
  5  3  1  1
 14 13  1  0
 28 29  1  1
 13 12  1  0
 20 21  1  0
 33 34  1  0
  3  2  1  0
 33 32  1  0
  3  4  2  0
 34 35  1  0
  2  1  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 17 60  1  6
 19 64  1  0
 19 65  1  0
 20 66  1  1
 22 68  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  1
 32 84  1  0
 32 85  1  0
  7 46  1  1
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  6
 13 54  1  0
 13 55  1  0
 12 52  1  0
 12 53  1  0
 30 82  1  0
 30 83  1  0
 27 77  1  0
 27 78  1  0
 26 75  1  0
 26 76  1  0
 16 59  1  1
 15 56  1  0
 15 57  1  0
 15 58  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 25 74  1  0
  6 43  1  0
  6 44  1  0
  6 45  1  0
 29 79  1  0
 29 80  1  0
 29 81  1  0
 21 67  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
M  CHG  1  39  -1
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       0.269  -7.908   0.676  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.751  -6.672   0.152  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.048  -6.126  -0.808  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.200  -6.487  -1.025  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.634  -4.928  -1.488  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.268  -4.482  -2.662  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.824  -3.803  -0.416  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.477  -3.326   0.249  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.155  -2.288   1.320  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.358  -0.987   0.685  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.525  -1.237  -0.310  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.801  -0.397  -0.140  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.678   1.013   0.468  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.273   1.367   0.960  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.444   1.813  -0.276  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.223   2.463   2.071  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.501   3.943   1.671  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.181   4.662   2.852  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.258   4.759   1.233  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.592   6.047   0.464  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.372   5.752  -0.687  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.654   6.810   0.084  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.464   6.655  -0.984  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.319   5.587  -2.035  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.647   7.564  -1.189  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.109   2.176   2.806  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.540   0.749   2.411  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.687   0.124   1.716  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.603  -0.444   2.845  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.079  -1.517  -1.739  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.682  -2.646  -0.947  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.044  -3.142  -1.408  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.889  -4.207  -2.486  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.031  -5.388  -2.010  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.877  -6.274  -3.113  0.00  0.00           O+0
HETATM   36  S   UNK     0       2.738  -7.661  -3.128  0.00  0.00           S+0
HETATM   37  O   UNK     0       2.159  -8.431  -2.032  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.482  -8.203  -4.458  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.113  -7.225  -2.904  0.00  0.00           O-1
HETATM   40  H   UNK     0       1.075  -8.369   1.253  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.017  -8.597  -0.125  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.577  -7.723   1.345  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.254  -4.154  -2.317  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.171  -3.664  -3.238  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.451  -5.308  -3.360  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.419  -4.241   0.401  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.987  -4.169   0.728  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.178  -2.901  -0.477  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.060  -2.081   1.904  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.582  -2.718   2.007  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.485  -0.616   0.085  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.303  -0.280  -1.108  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.502  -0.976   0.476  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.402   1.090   1.290  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.022   1.754  -0.266  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.605   2.006  -0.030  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.860   2.725  -0.718  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.451   1.078  -1.083  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.026   2.212   2.776  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.232   3.928   0.853  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.471   5.684   2.590  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.096   4.140   3.152  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.517   4.709   3.722  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.379   4.141   0.596  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.344   5.018   2.114  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.203   6.709   1.087  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.313   6.525  -1.274  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.903   7.594   0.800  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.607   4.804  -1.764  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.281   5.087  -2.198  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.998   6.032  -2.982  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.569   8.073  -2.155  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.577   6.988  -1.172  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.719   8.335  -0.414  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.042   2.248   3.890  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.913   2.870   2.549  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.397   0.803   1.729  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.876   0.181   3.285  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.467  -0.986   2.455  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.049  -1.146   3.480  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.983   0.322   3.525  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.019  -1.542  -1.969  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.653  -1.091  -2.557  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.590  -3.551  -0.549  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.659  -2.333  -1.817  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.881  -4.566  -2.785  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.457  -3.769  -3.394  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.580  -5.884  -1.198  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5   34    7    6    3                                             
CONECT    6    5   43   44   45                                             
CONECT    7    8    5   31   46                                             
CONECT    8    7    9   47   48                                             
CONECT    9    8   10   49   50                                             
CONECT   10    9   11   28   51                                             
CONECT   11   31   10   30   12                                             
CONECT   12   11   13   52   53                                             
CONECT   13   14   12   54   55                                             
CONECT   14   28   16   15   13                                             
CONECT   15   14   56   57   58                                             
CONECT   16   26   14   17   59                                             
CONECT   17   16   19   18   60                                             
CONECT   18   17   61   62   63                                             
CONECT   19   20   17   64   65                                             
CONECT   20   19   22   21   66                                             
CONECT   21   20   67                                                       
CONECT   22   20   23   68                                                  
CONECT   23   24   25   22                                                  
CONECT   24   23   69   70   71                                             
CONECT   25   23   72   73   74                                             
CONECT   26   27   16   75   76                                             
CONECT   27   28   26   77   78                                             
CONECT   28   14   27   10   29                                             
CONECT   29   28   79   80   81                                             
CONECT   30   31   11   82   83                                             
CONECT   31   30   11   32    7                                             
CONECT   32   31   33   84   85                                             
CONECT   33   34   32   86   87                                             
CONECT   34    5   33   35   88                                             
CONECT   35   36   34                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   24                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   25                                                            
CONECT   74   25                                                            
CONECT   75   26                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   27                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   30                                                            
CONECT   84   32                                                            
CONECT   85   32                                                            
CONECT   86   33                                                            
CONECT   87   33                                                            
CONECT   88   34                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  184    0
END

RDKit          3D

88 92  0  0  0  0  0  0  0  0999 V2000
    0.2691   -7.9081    0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7514   -6.6724    0.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0477   -6.1259   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003   -6.4873   -1.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337   -4.9281   -1.4884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2679   -4.4825   -2.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235   -3.8032   -0.4157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4774   -3.3260    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554   -2.2877    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -0.9873    0.6848 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5252   -1.2368   -0.3097 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8014   -0.3970   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780    1.0128    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730    1.3665    0.9602 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4435    1.8135   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    2.4629    2.0709 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5010    3.9435    1.6706 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1806    4.6622    2.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582    4.7586    1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924    6.0472    0.4644 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3717    5.7524   -0.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537    6.8104    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635    6.6548   -0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192    5.5867   -2.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468    7.5645   -1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088    2.1764    2.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400    0.7490    2.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874    0.1241    1.7155 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6028   -0.4443    2.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791   -1.5170   -1.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823   -2.6464   -0.9472 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0443   -3.1418   -1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8893   -4.2071   -2.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313   -5.3879   -2.0096 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8774   -6.2745   -3.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382   -7.6613   -3.1285 S   0  0  1  0  0  6  0  0  0  0  0  0
    2.1595   -8.4314   -2.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4815   -8.2026   -4.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131   -7.2248   -2.9036 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.0754   -8.3690    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174   -8.5972   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765   -7.7235    1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535   -4.1535   -2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714   -3.6645   -3.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4511   -5.3084   -3.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194   -4.2409    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872   -4.1692    0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783   -2.9012   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602   -2.0809    1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817   -2.7178    2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848   -0.6162    0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3031   -0.2796   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018   -0.9762    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024    1.0899    1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0215    1.7535   -0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6045    2.0062   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    2.7249   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4505    1.0782   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255    2.2122    2.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321    3.9282    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711    5.6835    2.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961    4.1404    3.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170    4.7086    3.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790    4.1405    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435    5.0176    2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029    6.7094    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    6.5247   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026    7.5939    0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074    4.8042   -1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806    5.0874   -2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978    6.0316   -2.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5689    8.0731   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5774    6.9878   -1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191    8.3348   -0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    2.2476    3.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127    2.8701    2.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969    0.8032    1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8759    0.1814    3.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.9860    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490   -1.1456    3.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9827    0.3221    3.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0193   -1.5415   -1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6530   -1.0913   -2.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900   -3.5506   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585   -2.3334   -1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811   -4.5659   -2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572   -3.7691   -3.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799   -5.8838   -1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
 34  5  1  0
 31 30  1  6
 31 11  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  0
  5  7  1  0
 31 32  1  0
 14 28  1  0
 28 27  1  0
 27 26  1  0
 26 16  1  0
 14 16  1  0
 16 17  1  0
 19 20  1  0
 14 15  1  6
 23 24  1  0
 20 22  1  0
 23 25  1  0
 17 19  1  0
 35 36  1  0
 22 23  2  3
 36 37  2  0
 17 18  1  0
 36 38  2  0
 31  7  1  0
 36 39  1  1
 11 30  1  6
 11 12  1  0
  5  6  1  0
 10 28  1  0
  5  3  1  1
 14 13  1  0
 28 29  1  1
 13 12  1  0
 20 21  1  0
 33 34  1  0
  3  2  1  0
 33 32  1  0
  3  4  2  0
 34 35  1  0
  2  1  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 17 60  1  6
 19 64  1  0
 19 65  1  0
 20 66  1  1
 22 68  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  1
 32 84  1  0
 32 85  1  0
  7 46  1  1
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  6
 13 54  1  0
 13 55  1  0
 12 52  1  0
 12 53  1  0
 30 82  1  0
 30 83  1  0
 27 77  1  0
 27 78  1  0
 26 75  1  0
 26 76  1  0
 16 59  1  1
 15 56  1  0
 15 57  1  0
 15 58  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 25 74  1  0
  6 43  1  0
  6 44  1  0
  6 45  1  0
 29 79  1  0
 29 80  1  0
 29 81  1  0
 21 67  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
M  CHG  1  39  -1
M  END

View in JSmol

Synonyms

Value	Source
(1S,3R,6S,7S,8R,11S,12S,15R,16R)-15-[(2R,4R)-4-Hydroxy-6-methylhept-5-en-2-yl]-7-(methoxycarbonyl)-7,12,16-trimethylpentacyclo[9.7.0.0,.0,.0,]octadecan-6-yl sulfuric acid	Generator
(1S,3R,6S,7S,8R,11S,12S,15R,16R)-15-[(2R,4R)-4-Hydroxy-6-methylhept-5-en-2-yl]-7-(methoxycarbonyl)-7,12,16-trimethylpentacyclo[9.7.0.0,.0,.0,]octadecan-6-yl sulphate	Generator
(1S,3R,6S,7S,8R,11S,12S,15R,16R)-15-[(2R,4R)-4-Hydroxy-6-methylhept-5-en-2-yl]-7-(methoxycarbonyl)-7,12,16-trimethylpentacyclo[9.7.0.0,.0,.0,]octadecan-6-yl sulphuric acid	Generator

Chemical Formula

C₃₁H₄₉O₇S

Average Mass

565.7900 Da

Monoisotopic Mass

565.32045 Da

IUPAC Name

(1S,3R,6S,7S,8R,11S,12S,15R,16R)-15-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-7-(methoxycarbonyl)-7,12,16-trimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl sulfate

Traditional Name

(1S,3R,6S,7S,8R,11S,12S,15R,16R)-15-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-7-(methoxycarbonyl)-7,12,16-trimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl sulfate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]4([H])[C@]5(C([H])([H])[C@@]35C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@]4(C(=O)OC([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H50O7S/c1-19(2)16-21(32)17-20(3)22-10-12-28(5)23-8-9-24-29(6,26(33)37-7)25(38-39(34,35)36)11-13-30(24)18-31(23,30)15-14-27(22,28)4/h16,20-25,32H,8-15,17-18H2,1-7H3,(H,34,35,36)/p-1/t20-,21+,22-,23+,24+,25+,27-,28+,29+,30-,31+/m1/s1

InChI Key

VMURAPDGWGDEJE-VTIRPVDDSA-M

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Tricleocarpa fragilis	JEOL database	Horgen, F. D., et al, J. Nat. Prod. 63, 210 (2000)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
23-hydroxysteroid
Sulfated steroid skeleton
Hydroxysteroid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Methyl ester
Organic sulfuric acid or derivatives
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organic anion
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	4.07	ALOGPS
logP	4.22	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	112.96 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	148.91 m³·mol⁻¹	ChemAxon
Polarizability	63.08 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

10276187

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21668741

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Curcumin (Curcuma, Turmeric) and Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:33651529 ]
Authors unspecified: Cancer Therapy Interactions With Foods and Dietary Supplements (PDQ(R)): Health Professional Version. 2002. [PubMed:33079503 ]
Authors unspecified: Planning the Transition to End-of-Life Care in Advanced Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:26389513 ]
Authors unspecified: Childhood Central Nervous System Germ Cell Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389498 ]
Authors unspecified: Childhood Acute Myeloid Leukemia/Other Myeloid Malignancies Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389454 ]
Authors unspecified: Cancer Prevention Overview (PDQ(R)): Health Professional Version. 2002. [PubMed:26389451 ]
Authors unspecified: Spirituality in Cancer Care (PDQ(R)): Health Professional Version. 2002. [PubMed:26389436 ]
Authors unspecified: Oral Cavity, Oropharyngeal, Hypopharyngeal, and Laryngeal Cancer Prevention (PDQ(R)): Health Professional Version. 2002. [PubMed:26389416 ]
Authors unspecified: Adjustment to Cancer: Anxiety and Distress (PDQ(R)): Health Professional Version. 2002. [PubMed:26389397 ]
Authors unspecified: Cancer Pain (PDQ(R)): Health Professional Version. 2002. [PubMed:26389387 ]
Horgen, F. D., et al. (2000). Horgen, F. D., et al, J. Nat. Prod. 63, 210 (2000). J. Nat. Prod..

Showing NP-Card for methyl 3beta,23(R)-dihydroxycycloart-24-en-28-oate 3-sulfate (NP0029071)

MOL for NP0029071 (methyl 3beta,23(R)-dihydroxycycloart-24-en-28-oate 3-sulfate)

3D MOL for NP0029071 (methyl 3beta,23(R)-dihydroxycycloart-24-en-28-oate 3-sulfate)

3D SDF for NP0029071 (methyl 3beta,23(R)-dihydroxycycloart-24-en-28-oate 3-sulfate)

3D-SDF for NP0029071 (methyl 3beta,23(R)-dihydroxycycloart-24-en-28-oate 3-sulfate)

PDB for NP0029071 (methyl 3beta,23(R)-dihydroxycycloart-24-en-28-oate 3-sulfate)

3D PDB for NP0029071 (methyl 3beta,23(R)-dihydroxycycloart-24-en-28-oate 3-sulfate)

SMILES for NP0029071 (methyl 3beta,23(R)-dihydroxycycloart-24-en-28-oate 3-sulfate)

INCHI for NP0029071 (methyl 3beta,23(R)-dihydroxycycloart-24-en-28-oate 3-sulfate)

Structure for NP0029071 (methyl 3beta,23(R)-dihydroxycycloart-24-en-28-oate 3-sulfate)

3D Structure for NP0029071 (methyl 3beta,23(R)-dihydroxycycloart-24-en-28-oate 3-sulfate)