NP-MRD: Showing NP-Card for brainesteroside A (NP0039328)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-20 21:47:34 UTC

Updated at

2021-06-30 00:12:36 UTC

NP-MRD ID

NP0039328

Secondary Accession Numbers

None

Natural Product Identification

Common Name

brainesteroside A

Provided By

JEOL Database JEOL Logo

Description

Brainesteroside a belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Thus, brainesteroside a is considered to be a sterol. brainesteroside A is found in Brainea insignis. It was first documented in 2010 (Wu, P.,et al.). Based on a literature review very few articles have been published on Brainesteroside a.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123473D          

 96101  0  0  0  0            999 V2000
    6.9016    1.8744    6.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9938    0.9835    7.5163 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7339   -0.2854    7.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6522    0.6793    6.8205 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7609   -0.0802    5.4871 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3736   -0.4077    4.8912 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6876    0.8331    4.7226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4067   -1.1807    3.5273 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2052   -2.4943    3.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076   -0.3788    2.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045   -1.5499    2.9332 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8396   -1.7304    3.9597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3925   -1.8446    3.0965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2127   -2.7244    1.9929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991   -1.2943    1.7536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9872   -0.7259    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313    0.0697    0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428    0.7692   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520    1.4102    0.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1632    0.7254   -1.5021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2733    1.0576   -2.5149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3624   -0.0224   -2.5774 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2830    0.3949   -3.6009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4837   -0.3767   -3.6724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2501   -1.5376   -4.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4259   -2.3506   -4.5950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0707   -3.6351   -5.3566 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1374   -4.5773   -5.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5370   -1.5680   -5.3157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7340   -2.3458   -5.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8311   -0.2778   -4.5489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7882    0.4959   -5.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5470    0.5199   -4.3358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8466    1.6690   -3.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7644   -1.4199   -2.8371 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3682   -1.5494   -4.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5761   -1.7422   -1.9209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4771   -0.6302   -1.8127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7105   -0.5391   -3.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726   -1.0344   -0.6661 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9794   -0.4742   -0.7759 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9182   -0.9669    0.3624 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3295   -0.7211    1.7709 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2782    0.7927    2.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631    1.3550    5.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7785    2.1873    7.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3730    2.7786    6.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7541    1.5398    8.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6024   -0.0334    8.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0980   -0.8529    7.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0831   -0.9383    8.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1302    1.6303    6.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248    0.0993    7.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3251    0.5349    4.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3193   -1.0044    5.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183   -0.9944    5.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447    1.2922    3.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499   -3.0473    2.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   -2.3112    3.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561   -3.1409    4.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0636   -0.4552    2.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423   -2.5495    2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227   -0.8653    4.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829   -2.6274    4.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3516   -1.7527    3.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573    0.2925    2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4159    1.5298   -1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7431    2.0187   -2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8489    1.2169   -3.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8981   -0.0359   -1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8017   -0.6570   -2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7741   -2.6452   -3.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1907   -4.1085   -4.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8137   -3.4154   -6.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9632   -4.0799   -5.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2233   -1.3171   -6.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4248   -1.7070   -5.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3116   -0.5038   -3.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8010    1.3721   -4.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1823    0.9024   -5.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9822    2.0848   -3.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5325   -2.1842   -2.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1652   -1.3249   -4.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048   -2.6722   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802   -1.9527   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0286    0.2693   -3.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882   -1.4780   -3.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3548   -0.3269   -4.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -2.1284   -0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377   -0.7976   -1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9594    0.6218   -0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -0.4805    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853   -2.0420    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8114    0.9965    3.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739    1.2417    2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    1.3446    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 20  1  0  0  0  0
 20 18  1  0  0  0  0
 18 17  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 27 28  1  0  0  0  0
 37 35  1  0  0  0  0
 24 33  1  0  0  0  0
 38 39  1  6  0  0  0
 33 31  1  0  0  0  0
 35 22  1  0  0  0  0
 11 12  1  0  0  0  0
 38 37  1  0  0  0  0
 41 40  1  0  0  0  0
 22 23  1  0  0  0  0
 42 43  1  0  0  0  0
 31 29  1  0  0  0  0
 41 42  1  0  0  0  0
 11  8  1  0  0  0  0
 16 15  1  0  0  0  0
  8  9  1  0  0  0  0
 43 15  1  0  0  0  0
  8  6  1  0  0  0  0
 29 26  1  0  0  0  0
  6  5  1  0  0  0  0
 26 25  1  0  0  0  0
  5  4  1  0  0  0  0
 15 13  1  0  0  0  0
  4  2  1  0  0  0  0
 13 12  1  0  0  0  0
  2  1  1  0  0  0  0
 11 43  1  0  0  0  0
  8 10  1  6  0  0  0
 16 40  1  0  0  0  0
  2  3  1  0  0  0  0
 25 24  1  0  0  0  0
 20 67  1  1  0  0  0
 35 36  1  0  0  0  0
 29 30  1  0  0  0  0
 18 19  2  0  0  0  0
 31 32  1  0  0  0  0
  6  7  1  0  0  0  0
 33 34  1  0  0  0  0
 11 62  1  6  0  0  0
 15 14  1  6  0  0  0
 13 14  1  0  0  0  0
 16 17  2  0  0  0  0
 40 89  1  1  0  0  0
 40 38  1  0  0  0  0
 43 44  1  1  0  0  0
 26 27  1  0  0  0  0
 24 23  1  0  0  0  0
 24 71  1  1  0  0  0
 29 76  1  6  0  0  0
 30 77  1  0  0  0  0
 31 78  1  1  0  0  0
 32 79  1  0  0  0  0
 33 80  1  6  0  0  0
 34 81  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 26 72  1  1  0  0  0
 28 75  1  0  0  0  0
 37 84  1  0  0  0  0
 37 85  1  0  0  0  0
 41 90  1  0  0  0  0
 41 91  1  0  0  0  0
 13 65  1  1  0  0  0
 17 66  1  0  0  0  0
 21 68  1  0  0  0  0
 21 69  1  0  0  0  0
 35 82  1  1  0  0  0
 39 86  1  0  0  0  0
 39 87  1  0  0  0  0
 39 88  1  0  0  0  0
 22 70  1  1  0  0  0
 12 63  1  0  0  0  0
 12 64  1  0  0  0  0
 42 92  1  0  0  0  0
 42 93  1  0  0  0  0
  9 58  1  0  0  0  0
  9 59  1  0  0  0  0
  9 60  1  0  0  0  0
  6 56  1  1  0  0  0
  5 54  1  0  0  0  0
  5 55  1  0  0  0  0
  4 52  1  0  0  0  0
  4 53  1  0  0  0  0
  2 48  1  1  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
 10 61  1  0  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
 36 83  1  0  0  0  0
  7 57  1  0  0  0  0
 44 94  1  0  0  0  0
 44 95  1  0  0  0  0
 44 96  1  0  0  0  0
M  END

     RDKit          3D

 96101  0  0  0  0  0  0  0  0999 V2000
    6.9016    1.8744    6.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9938    0.9835    7.5163 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7339   -0.2854    7.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6522    0.6793    6.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7609   -0.0802    5.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736   -0.4077    4.8912 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6876    0.8331    4.7226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4067   -1.1807    3.5273 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2052   -2.4943    3.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076   -0.3788    2.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045   -1.5499    2.9332 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8396   -1.7304    3.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925   -1.8446    3.0965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2127   -2.7244    1.9929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991   -1.2943    1.7536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9872   -0.7259    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313    0.0697    0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428    0.7692   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520    1.4102    0.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1632    0.7254   -1.5021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2733    1.0576   -2.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3624   -0.0224   -2.5774 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2830    0.3949   -3.6009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4837   -0.3767   -3.6724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2501   -1.5376   -4.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4259   -2.3506   -4.5950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0707   -3.6351   -5.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1374   -4.5773   -5.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5370   -1.5680   -5.3157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7340   -2.3458   -5.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8311   -0.2778   -4.5489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7882    0.4959   -5.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5470    0.5199   -4.3358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8466    1.6690   -3.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7644   -1.4199   -2.8371 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3682   -1.5494   -4.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5761   -1.7422   -1.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771   -0.6302   -1.8127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7105   -0.5391   -3.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726   -1.0344   -0.6661 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9794   -0.4742   -0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182   -0.9669    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295   -0.7211    1.7709 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2782    0.7927    2.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631    1.3550    5.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7785    2.1873    7.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3730    2.7786    6.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7541    1.5398    8.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6024   -0.0334    8.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0980   -0.8529    7.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0831   -0.9383    8.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1302    1.6303    6.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248    0.0993    7.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3251    0.5349    4.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3193   -1.0044    5.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183   -0.9944    5.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447    1.2922    3.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499   -3.0473    2.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   -2.3112    3.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561   -3.1409    4.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0636   -0.4552    2.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423   -2.5495    2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227   -0.8653    4.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829   -2.6274    4.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3516   -1.7527    3.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573    0.2925    2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4159    1.5298   -1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7431    2.0187   -2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8489    1.2169   -3.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8981   -0.0359   -1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8017   -0.6570   -2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7741   -2.6452   -3.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1907   -4.1085   -4.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8137   -3.4154   -6.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9632   -4.0799   -5.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2233   -1.3171   -6.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4248   -1.7070   -5.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3116   -0.5038   -3.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8010    1.3721   -4.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1823    0.9024   -5.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9822    2.0848   -3.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5325   -2.1842   -2.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1652   -1.3249   -4.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048   -2.6722   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802   -1.9527   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0286    0.2693   -3.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882   -1.4780   -3.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3548   -0.3269   -4.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -2.1284   -0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377   -0.7976   -1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9594    0.6218   -0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -0.4805    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853   -2.0420    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8114    0.9965    3.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739    1.2417    2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    1.3446    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 20  1  0
 20 18  1  0
 18 17  1  0
 20 21  1  0
 21 22  1  0
 27 28  1  0
 37 35  1  0
 24 33  1  0
 38 39  1  6
 33 31  1  0
 35 22  1  0
 11 12  1  0
 38 37  1  0
 41 40  1  0
 22 23  1  0
 42 43  1  0
 31 29  1  0
 41 42  1  0
 11  8  1  0
 16 15  1  0
  8  9  1  0
 43 15  1  0
  8  6  1  0
 29 26  1  0
  6  5  1  0
 26 25  1  0
  5  4  1  0
 15 13  1  0
  4  2  1  0
 13 12  1  0
  2  1  1  0
 11 43  1  0
  8 10  1  6
 16 40  1  0
  2  3  1  0
 25 24  1  0
 20 67  1  1
 35 36  1  0
 29 30  1  0
 18 19  2  0
 31 32  1  0
  6  7  1  0
 33 34  1  0
 11 62  1  6
 15 14  1  6
 13 14  1  0
 16 17  2  0
 40 89  1  1
 40 38  1  0
 43 44  1  1
 26 27  1  0
 24 23  1  0
 24 71  1  1
 29 76  1  6
 30 77  1  0
 31 78  1  1
 32 79  1  0
 33 80  1  6
 34 81  1  0
 27 73  1  0
 27 74  1  0
 26 72  1  1
 28 75  1  0
 37 84  1  0
 37 85  1  0
 41 90  1  0
 41 91  1  0
 13 65  1  1
 17 66  1  0
 21 68  1  0
 21 69  1  0
 35 82  1  1
 39 86  1  0
 39 87  1  0
 39 88  1  0
 22 70  1  1
 12 63  1  0
 12 64  1  0
 42 92  1  0
 42 93  1  0
  9 58  1  0
  9 59  1  0
  9 60  1  0
  6 56  1  1
  5 54  1  0
  5 55  1  0
  4 52  1  0
  4 53  1  0
  2 48  1  1
  1 45  1  0
  1 46  1  0
  1 47  1  0
 10 61  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
 36 83  1  0
  7 57  1  0
 44 94  1  0
 44 95  1  0
 44 96  1  0
M  END


  Mrv1652306202123473D          

 96101  0  0  0  0            999 V2000
    6.9016    1.8744    6.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9938    0.9835    7.5163 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7339   -0.2854    7.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6522    0.6793    6.8205 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7609   -0.0802    5.4871 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3736   -0.4077    4.8912 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6876    0.8331    4.7226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4067   -1.1807    3.5273 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2052   -2.4943    3.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076   -0.3788    2.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045   -1.5499    2.9332 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8396   -1.7304    3.9597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3925   -1.8446    3.0965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2127   -2.7244    1.9929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991   -1.2943    1.7536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9872   -0.7259    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313    0.0697    0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428    0.7692   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520    1.4102    0.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1632    0.7254   -1.5021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2733    1.0576   -2.5149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3624   -0.0224   -2.5774 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2830    0.3949   -3.6009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4837   -0.3767   -3.6724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2501   -1.5376   -4.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4259   -2.3506   -4.5950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0707   -3.6351   -5.3566 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1374   -4.5773   -5.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5370   -1.5680   -5.3157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7340   -2.3458   -5.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8311   -0.2778   -4.5489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7882    0.4959   -5.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5470    0.5199   -4.3358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8466    1.6690   -3.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7644   -1.4199   -2.8371 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3682   -1.5494   -4.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5761   -1.7422   -1.9209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4771   -0.6302   -1.8127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7105   -0.5391   -3.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726   -1.0344   -0.6661 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9794   -0.4742   -0.7759 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9182   -0.9669    0.3624 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3295   -0.7211    1.7709 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2782    0.7927    2.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631    1.3550    5.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7785    2.1873    7.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3730    2.7786    6.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7541    1.5398    8.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6024   -0.0334    8.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0980   -0.8529    7.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0831   -0.9383    8.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1302    1.6303    6.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248    0.0993    7.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3251    0.5349    4.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3193   -1.0044    5.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183   -0.9944    5.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447    1.2922    3.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499   -3.0473    2.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   -2.3112    3.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561   -3.1409    4.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0636   -0.4552    2.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423   -2.5495    2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227   -0.8653    4.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829   -2.6274    4.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3516   -1.7527    3.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573    0.2925    2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4159    1.5298   -1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7431    2.0187   -2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8489    1.2169   -3.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8981   -0.0359   -1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8017   -0.6570   -2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7741   -2.6452   -3.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1907   -4.1085   -4.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8137   -3.4154   -6.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9632   -4.0799   -5.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2233   -1.3171   -6.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4248   -1.7070   -5.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3116   -0.5038   -3.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8010    1.3721   -4.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1823    0.9024   -5.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9822    2.0848   -3.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5325   -2.1842   -2.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1652   -1.3249   -4.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048   -2.6722   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802   -1.9527   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0286    0.2693   -3.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882   -1.4780   -3.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3548   -0.3269   -4.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -2.1284   -0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377   -0.7976   -1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9594    0.6218   -0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -0.4805    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853   -2.0420    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8114    0.9965    3.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739    1.2417    2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    1.3446    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 20  1  0  0  0  0
 20 18  1  0  0  0  0
 18 17  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 27 28  1  0  0  0  0
 37 35  1  0  0  0  0
 24 33  1  0  0  0  0
 38 39  1  6  0  0  0
 33 31  1  0  0  0  0
 35 22  1  0  0  0  0
 11 12  1  0  0  0  0
 38 37  1  0  0  0  0
 41 40  1  0  0  0  0
 22 23  1  0  0  0  0
 42 43  1  0  0  0  0
 31 29  1  0  0  0  0
 41 42  1  0  0  0  0
 11  8  1  0  0  0  0
 16 15  1  0  0  0  0
  8  9  1  0  0  0  0
 43 15  1  0  0  0  0
  8  6  1  0  0  0  0
 29 26  1  0  0  0  0
  6  5  1  0  0  0  0
 26 25  1  0  0  0  0
  5  4  1  0  0  0  0
 15 13  1  0  0  0  0
  4  2  1  0  0  0  0
 13 12  1  0  0  0  0
  2  1  1  0  0  0  0
 11 43  1  0  0  0  0
  8 10  1  6  0  0  0
 16 40  1  0  0  0  0
  2  3  1  0  0  0  0
 25 24  1  0  0  0  0
 20 67  1  1  0  0  0
 35 36  1  0  0  0  0
 29 30  1  0  0  0  0
 18 19  2  0  0  0  0
 31 32  1  0  0  0  0
  6  7  1  0  0  0  0
 33 34  1  0  0  0  0
 11 62  1  6  0  0  0
 15 14  1  6  0  0  0
 13 14  1  0  0  0  0
 16 17  2  0  0  0  0
 40 89  1  1  0  0  0
 40 38  1  0  0  0  0
 43 44  1  1  0  0  0
 26 27  1  0  0  0  0
 24 23  1  0  0  0  0
 24 71  1  1  0  0  0
 29 76  1  6  0  0  0
 30 77  1  0  0  0  0
 31 78  1  1  0  0  0
 32 79  1  0  0  0  0
 33 80  1  6  0  0  0
 34 81  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 26 72  1  1  0  0  0
 28 75  1  0  0  0  0
 37 84  1  0  0  0  0
 37 85  1  0  0  0  0
 41 90  1  0  0  0  0
 41 91  1  0  0  0  0
 13 65  1  1  0  0  0
 17 66  1  0  0  0  0
 21 68  1  0  0  0  0
 21 69  1  0  0  0  0
 35 82  1  1  0  0  0
 39 86  1  0  0  0  0
 39 87  1  0  0  0  0
 39 88  1  0  0  0  0
 22 70  1  1  0  0  0
 12 63  1  0  0  0  0
 12 64  1  0  0  0  0
 42 92  1  0  0  0  0
 42 93  1  0  0  0  0
  9 58  1  0  0  0  0
  9 59  1  0  0  0  0
  9 60  1  0  0  0  0
  6 56  1  1  0  0  0
  5 54  1  0  0  0  0
  5 55  1  0  0  0  0
  4 52  1  0  0  0  0
  4 53  1  0  0  0  0
  2 48  1  1  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
 10 61  1  0  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
 36 83  1  0  0  0  0
  7 57  1  0  0  0  0
 44 94  1  0  0  0  0
 44 95  1  0  0  0  0
 44 96  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039328

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])C([H])([H])[C@@]3([H])C(=O)C([H])=C4[C@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]([H])(C([H])([H])[C@]6([H])O[C@]456)[C@](O[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H52O11/c1-15(2)6-7-24(37)32(5,41)23-12-25-33(44-25)17-10-19(35)18-11-21(42-29-28(40)27(39)26(38)22(14-34)43-29)20(36)13-30(18,3)16(17)8-9-31(23,33)4/h10,15-16,18,20-29,34,36-41H,6-9,11-14H2,1-5H3/t16-,18-,20-,21+,22+,23-,24+,25-,26+,27-,28+,29+,30+,31+,32+,33-/m0/s1

> <INCHI_KEY>
DXNDVPXPNDDWTO-IEAOMMROSA-N

> <FORMULA>
C33H52O11

> <MOLECULAR_WEIGHT>
624.768

> <EXACT_MASS>
624.350962494

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
68.75426025274045

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,6S,7R,10R,11R,13S,14R,16R)-6-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-13-hydroxy-7,11-dimethyl-14-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadec-1(18)-en-17-one

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
0.3969412093333333

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.042928757974508

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.188534829147303

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98108355332365

> <JCHEM_POLAR_SURFACE_AREA>
189.67

> <JCHEM_REFRACTIVITY>
157.30440000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,6S,7R,10R,11R,13S,14R,16R)-6-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-13-hydroxy-7,11-dimethyl-14-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadec-1(18)-en-17-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96101  0  0  0  0  0  0  0  0999 V2000
    6.9016    1.8744    6.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9938    0.9835    7.5163 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7339   -0.2854    7.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6522    0.6793    6.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7609   -0.0802    5.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736   -0.4077    4.8912 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6876    0.8331    4.7226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4067   -1.1807    3.5273 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2052   -2.4943    3.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076   -0.3788    2.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045   -1.5499    2.9332 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8396   -1.7304    3.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925   -1.8446    3.0965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2127   -2.7244    1.9929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991   -1.2943    1.7536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9872   -0.7259    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313    0.0697    0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428    0.7692   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520    1.4102    0.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1632    0.7254   -1.5021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2733    1.0576   -2.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3624   -0.0224   -2.5774 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2830    0.3949   -3.6009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4837   -0.3767   -3.6724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2501   -1.5376   -4.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4259   -2.3506   -4.5950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0707   -3.6351   -5.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1374   -4.5773   -5.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5370   -1.5680   -5.3157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7340   -2.3458   -5.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8311   -0.2778   -4.5489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7882    0.4959   -5.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5470    0.5199   -4.3358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8466    1.6690   -3.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7644   -1.4199   -2.8371 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3682   -1.5494   -4.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5761   -1.7422   -1.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771   -0.6302   -1.8127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7105   -0.5391   -3.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726   -1.0344   -0.6661 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9794   -0.4742   -0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182   -0.9669    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295   -0.7211    1.7709 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2782    0.7927    2.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631    1.3550    5.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7785    2.1873    7.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3730    2.7786    6.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7541    1.5398    8.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6024   -0.0334    8.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0980   -0.8529    7.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0831   -0.9383    8.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1302    1.6303    6.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248    0.0993    7.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3251    0.5349    4.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3193   -1.0044    5.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183   -0.9944    5.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447    1.2922    3.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499   -3.0473    2.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   -2.3112    3.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561   -3.1409    4.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0636   -0.4552    2.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423   -2.5495    2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227   -0.8653    4.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829   -2.6274    4.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3516   -1.7527    3.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573    0.2925    2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4159    1.5298   -1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7431    2.0187   -2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8489    1.2169   -3.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8981   -0.0359   -1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8017   -0.6570   -2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7741   -2.6452   -3.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1907   -4.1085   -4.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8137   -3.4154   -6.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9632   -4.0799   -5.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2233   -1.3171   -6.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4248   -1.7070   -5.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3116   -0.5038   -3.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8010    1.3721   -4.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1823    0.9024   -5.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9822    2.0848   -3.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5325   -2.1842   -2.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1652   -1.3249   -4.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048   -2.6722   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802   -1.9527   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0286    0.2693   -3.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882   -1.4780   -3.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3548   -0.3269   -4.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -2.1284   -0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377   -0.7976   -1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9594    0.6218   -0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -0.4805    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853   -2.0420    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8114    0.9965    3.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739    1.2417    2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    1.3446    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 20  1  0
 20 18  1  0
 18 17  1  0
 20 21  1  0
 21 22  1  0
 27 28  1  0
 37 35  1  0
 24 33  1  0
 38 39  1  6
 33 31  1  0
 35 22  1  0
 11 12  1  0
 38 37  1  0
 41 40  1  0
 22 23  1  0
 42 43  1  0
 31 29  1  0
 41 42  1  0
 11  8  1  0
 16 15  1  0
  8  9  1  0
 43 15  1  0
  8  6  1  0
 29 26  1  0
  6  5  1  0
 26 25  1  0
  5  4  1  0
 15 13  1  0
  4  2  1  0
 13 12  1  0
  2  1  1  0
 11 43  1  0
  8 10  1  6
 16 40  1  0
  2  3  1  0
 25 24  1  0
 20 67  1  1
 35 36  1  0
 29 30  1  0
 18 19  2  0
 31 32  1  0
  6  7  1  0
 33 34  1  0
 11 62  1  6
 15 14  1  6
 13 14  1  0
 16 17  2  0
 40 89  1  1
 40 38  1  0
 43 44  1  1
 26 27  1  0
 24 23  1  0
 24 71  1  1
 29 76  1  6
 30 77  1  0
 31 78  1  1
 32 79  1  0
 33 80  1  6
 34 81  1  0
 27 73  1  0
 27 74  1  0
 26 72  1  1
 28 75  1  0
 37 84  1  0
 37 85  1  0
 41 90  1  0
 41 91  1  0
 13 65  1  1
 17 66  1  0
 21 68  1  0
 21 69  1  0
 35 82  1  1
 39 86  1  0
 39 87  1  0
 39 88  1  0
 22 70  1  1
 12 63  1  0
 12 64  1  0
 42 92  1  0
 42 93  1  0
  9 58  1  0
  9 59  1  0
  9 60  1  0
  6 56  1  1
  5 54  1  0
  5 55  1  0
  4 52  1  0
  4 53  1  0
  2 48  1  1
  1 45  1  0
  1 46  1  0
  1 47  1  0
 10 61  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
 36 83  1  0
  7 57  1  0
 44 94  1  0
 44 95  1  0
 44 96  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       6.902   1.874   6.668  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.994   0.984   7.516  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.734  -0.285   7.939  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.652   0.679   6.821  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.761  -0.080   5.487  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.374  -0.408   4.891  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.688   0.833   4.723  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.407  -1.181   3.527  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.205  -2.494   3.695  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.108  -0.379   2.563  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.005  -1.550   2.933  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.840  -1.730   3.960  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.393  -1.845   3.096  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.213  -2.724   1.993  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.099  -1.294   1.754  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.987  -0.726   0.739  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.031   0.070   0.999  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.743   0.769  -0.086  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.752   1.410   0.203  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.163   0.725  -1.502  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.273   1.058  -2.515  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.362  -0.022  -2.577  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.283   0.395  -3.601  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.484  -0.377  -3.672  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.250  -1.538  -4.469  0.00  0.00           O+0
HETATM   26  C   UNK     0      -7.426  -2.351  -4.595  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.071  -3.635  -5.357  0.00  0.00           C+0
HETATM   28  O   UNK     0      -8.137  -4.577  -5.335  0.00  0.00           O+0
HETATM   29  C   UNK     0      -8.537  -1.568  -5.316  0.00  0.00           C+0
HETATM   30  O   UNK     0      -9.734  -2.346  -5.425  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.831  -0.278  -4.549  0.00  0.00           C+0
HETATM   32  O   UNK     0      -9.788   0.496  -5.288  0.00  0.00           O+0
HETATM   33  C   UNK     0      -7.547   0.520  -4.336  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.847   1.669  -3.529  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.764  -1.420  -2.837  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.368  -1.549  -4.201  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.576  -1.742  -1.921  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.477  -0.630  -1.813  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.711  -0.539  -3.156  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.473  -1.034  -0.666  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.979  -0.474  -0.776  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.918  -0.967   0.362  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.329  -0.721   1.771  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.278   0.793   2.070  0.00  0.00           C+0
HETATM   45  H   UNK     0       7.263   1.355   5.775  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.779   2.187   7.246  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.373   2.779   6.349  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.754   1.540   8.432  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.602  -0.033   8.558  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.098  -0.853   7.077  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.083  -0.938   8.530  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.130   1.630   6.656  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.025   0.099   7.510  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.325   0.535   4.778  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.319  -1.004   5.653  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.818  -0.994   5.632  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.145   1.292   3.993  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.250  -3.047   2.749  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.251  -2.311   3.959  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.756  -3.141   4.456  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.064  -0.455   2.728  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.142  -2.550   2.489  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.723  -0.865   4.617  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.983  -2.627   4.570  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.352  -1.753   3.575  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.357   0.293   2.008  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.416   1.530  -1.541  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.743   2.019  -2.265  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.849   1.217  -3.514  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.898  -0.036  -1.621  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.802  -0.657  -2.659  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.774  -2.645  -3.595  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.191  -4.109  -4.908  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.814  -3.415  -6.399  0.00  0.00           H+0
HETATM   75  H   UNK     0      -8.963  -4.080  -5.520  0.00  0.00           H+0
HETATM   76  H   UNK     0      -8.223  -1.317  -6.337  0.00  0.00           H+0
HETATM   77  H   UNK     0     -10.425  -1.707  -5.703  0.00  0.00           H+0
HETATM   78  H   UNK     0      -9.312  -0.504  -3.589  0.00  0.00           H+0
HETATM   79  H   UNK     0      -9.801   1.372  -4.851  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.182   0.902  -5.297  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.982   2.085  -3.334  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.532  -2.184  -2.673  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.165  -1.325  -4.724  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.105  -2.672  -2.266  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.980  -1.953  -0.923  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.029   0.269  -3.139  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.188  -1.478  -3.372  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.355  -0.327  -4.010  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.365  -2.128  -0.733  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.438  -0.798  -1.717  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.959   0.622  -0.794  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.894  -0.481   0.257  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.085  -2.042   0.215  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.811   0.997   3.038  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.274   1.242   2.051  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.685   1.345   1.333  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    4    1    3   48                                             
CONECT    3    2   49   50   51                                             
CONECT    4    5    2   52   53                                             
CONECT    5    6    4   54   55                                             
CONECT    6    8    5    7   56                                             
CONECT    7    6   57                                                       
CONECT    8   11    9    6   10                                             
CONECT    9    8   58   59   60                                             
CONECT   10    8   61                                                       
CONECT   11   12    8   43   62                                             
CONECT   12   11   13   63   64                                             
CONECT   13   15   12   14   65                                             
CONECT   14   15   13                                                       
CONECT   15   16   43   13   14                                             
CONECT   16   15   40   17                                                  
CONECT   17   18   16   66                                                  
CONECT   18   20   17   19                                                  
CONECT   19   18                                                            
CONECT   20   38   18   21   67                                             
CONECT   21   20   22   68   69                                             
CONECT   22   21   35   23   70                                             
CONECT   23   22   24                                                       
CONECT   24   33   25   23   71                                             
CONECT   25   26   24                                                       
CONECT   26   29   25   27   72                                             
CONECT   27   28   26   73   74                                             
CONECT   28   27   75                                                       
CONECT   29   31   26   30   76                                             
CONECT   30   29   77                                                       
CONECT   31   33   29   32   78                                             
CONECT   32   31   79                                                       
CONECT   33   24   31   34   80                                             
CONECT   34   33   81                                                       
CONECT   35   37   22   36   82                                             
CONECT   36   35   83                                                       
CONECT   37   35   38   84   85                                             
CONECT   38   20   39   37   40                                             
CONECT   39   38   86   87   88                                             
CONECT   40   41   16   89   38                                             
CONECT   41   40   42   90   91                                             
CONECT   42   43   41   92   93                                             
CONECT   43   42   15   11   44                                             
CONECT   44   43   94   95   96                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    5                                                            
CONECT   56    6                                                            
CONECT   57    7                                                            
CONECT   58    9                                                            
CONECT   59    9                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   17                                                            
CONECT   67   20                                                            
CONECT   68   21                                                            
CONECT   69   21                                                            
CONECT   70   22                                                            
CONECT   71   24                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   27                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   36                                                            
CONECT   84   37                                                            
CONECT   85   37                                                            
CONECT   86   39                                                            
CONECT   87   39                                                            
CONECT   88   39                                                            
CONECT   89   40                                                            
CONECT   90   41                                                            
CONECT   91   41                                                            
CONECT   92   42                                                            
CONECT   93   42                                                            
CONECT   94   44                                                            
CONECT   95   44                                                            
CONECT   96   44                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  202    0
END

RDKit          3D

96101  0  0  0  0  0  0  0  0999 V2000
    6.9016    1.8744    6.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9938    0.9835    7.5163 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7339   -0.2854    7.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6522    0.6793    6.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7609   -0.0802    5.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736   -0.4077    4.8912 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6876    0.8331    4.7226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4067   -1.1807    3.5273 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2052   -2.4943    3.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076   -0.3788    2.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045   -1.5499    2.9332 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8396   -1.7304    3.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925   -1.8446    3.0965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2127   -2.7244    1.9929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991   -1.2943    1.7536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9872   -0.7259    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313    0.0697    0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428    0.7692   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520    1.4102    0.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1632    0.7254   -1.5021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2733    1.0576   -2.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3624   -0.0224   -2.5774 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2830    0.3949   -3.6009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4837   -0.3767   -3.6724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2501   -1.5376   -4.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4259   -2.3506   -4.5950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0707   -3.6351   -5.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1374   -4.5773   -5.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5370   -1.5680   -5.3157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7340   -2.3458   -5.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8311   -0.2778   -4.5489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7882    0.4959   -5.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5470    0.5199   -4.3358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8466    1.6690   -3.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7644   -1.4199   -2.8371 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3682   -1.5494   -4.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5761   -1.7422   -1.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771   -0.6302   -1.8127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7105   -0.5391   -3.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726   -1.0344   -0.6661 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9794   -0.4742   -0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182   -0.9669    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295   -0.7211    1.7709 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2782    0.7927    2.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631    1.3550    5.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7785    2.1873    7.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3730    2.7786    6.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7541    1.5398    8.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6024   -0.0334    8.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0980   -0.8529    7.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0831   -0.9383    8.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1302    1.6303    6.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248    0.0993    7.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3251    0.5349    4.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3193   -1.0044    5.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183   -0.9944    5.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447    1.2922    3.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499   -3.0473    2.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   -2.3112    3.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561   -3.1409    4.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0636   -0.4552    2.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423   -2.5495    2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227   -0.8653    4.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829   -2.6274    4.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3516   -1.7527    3.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573    0.2925    2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4159    1.5298   -1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7431    2.0187   -2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8489    1.2169   -3.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8981   -0.0359   -1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8017   -0.6570   -2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7741   -2.6452   -3.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1907   -4.1085   -4.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8137   -3.4154   -6.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9632   -4.0799   -5.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2233   -1.3171   -6.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4248   -1.7070   -5.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3116   -0.5038   -3.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8010    1.3721   -4.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1823    0.9024   -5.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9822    2.0848   -3.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5325   -2.1842   -2.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1652   -1.3249   -4.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048   -2.6722   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802   -1.9527   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0286    0.2693   -3.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882   -1.4780   -3.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3548   -0.3269   -4.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -2.1284   -0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377   -0.7976   -1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9594    0.6218   -0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -0.4805    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853   -2.0420    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8114    0.9965    3.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739    1.2417    2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    1.3446    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 20  1  0
 20 18  1  0
 18 17  1  0
 20 21  1  0
 21 22  1  0
 27 28  1  0
 37 35  1  0
 24 33  1  0
 38 39  1  6
 33 31  1  0
 35 22  1  0
 11 12  1  0
 38 37  1  0
 41 40  1  0
 22 23  1  0
 42 43  1  0
 31 29  1  0
 41 42  1  0
 11  8  1  0
 16 15  1  0
  8  9  1  0
 43 15  1  0
  8  6  1  0
 29 26  1  0
  6  5  1  0
 26 25  1  0
  5  4  1  0
 15 13  1  0
  4  2  1  0
 13 12  1  0
  2  1  1  0
 11 43  1  0
  8 10  1  6
 16 40  1  0
  2  3  1  0
 25 24  1  0
 20 67  1  1
 35 36  1  0
 29 30  1  0
 18 19  2  0
 31 32  1  0
  6  7  1  0
 33 34  1  0
 11 62  1  6
 15 14  1  6
 13 14  1  0
 16 17  2  0
 40 89  1  1
 40 38  1  0
 43 44  1  1
 26 27  1  0
 24 23  1  0
 24 71  1  1
 29 76  1  6
 30 77  1  0
 31 78  1  1
 32 79  1  0
 33 80  1  6
 34 81  1  0
 27 73  1  0
 27 74  1  0
 26 72  1  1
 28 75  1  0
 37 84  1  0
 37 85  1  0
 41 90  1  0
 41 91  1  0
 13 65  1  1
 17 66  1  0
 21 68  1  0
 21 69  1  0
 35 82  1  1
 39 86  1  0
 39 87  1  0
 39 88  1  0
 22 70  1  1
 12 63  1  0
 12 64  1  0
 42 92  1  0
 42 93  1  0
  9 58  1  0
  9 59  1  0
  9 60  1  0
  6 56  1  1
  5 54  1  0
  5 55  1  0
  4 52  1  0
  4 53  1  0
  2 48  1  1
  1 45  1  0
  1 46  1  0
  1 47  1  0
 10 61  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
 36 83  1  0
  7 57  1  0
 44 94  1  0
 44 95  1  0
 44 96  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₂O₁₁

Average Mass

624.7680 Da

Monoisotopic Mass

624.35096 Da

IUPAC Name

(2S,4S,6S,7R,10R,11R,13S,14R,16R)-6-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-13-hydroxy-7,11-dimethyl-14-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadec-1(18)-en-17-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])C([H])([H])[C@@]3([H])C(=O)C([H])=C4[C@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]([H])(C([H])([H])[C@]6([H])O[C@]456)[C@](O[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C33H52O11/c1-15(2)6-7-24(37)32(5,41)23-12-25-33(44-25)17-10-19(35)18-11-21(42-29-28(40)27(39)26(38)22(14-34)43-29)20(36)13-30(18,3)16(17)8-9-31(23,33)4/h10,15-16,18,20-29,34,36-41H,6-9,11-14H2,1-5H3/t16-,18-,20-,21+,22+,23-,24+,25-,26+,27-,28+,29+,30+,31+,32+,33-/m0/s1

InChI Key

DXNDVPXPNDDWTO-IEAOMMROSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Brainea insignis	JEOL database	Wu, P.,et al, Phytochemistry 71, 975 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Diterpene glycoside
Cholesterol
Steroidal glycoside
Ecdysteroid
Diterpenoid
Delta-7-steroid
Terpene glycoside
Naphthopyran
Glycosyl compound
O-glycosyl compound
Naphthalene
Cyclohexenone
Pyran
Monosaccharide
Oxane
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Oxirane
Dialkyl ether
Acetal
Polyol
Primary alcohol
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.64	ALOGPS
logP	0.4	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	189.67 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	157.3 m³·mol⁻¹	ChemAxon
Polarizability	68.75 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101514322

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wu, P.,et al. (2010). Wu, P.,et al, Phytochemistry 71, 975 (2010). Phytochem..

Showing NP-Card for brainesteroside A (NP0039328)

MOL for NP0039328 (brainesteroside A)

3D MOL for NP0039328 (brainesteroside A)

3D SDF for NP0039328 (brainesteroside A)

3D-SDF for NP0039328 (brainesteroside A)

PDB for NP0039328 (brainesteroside A)

3D PDB for NP0039328 (brainesteroside A)

SMILES for NP0039328 (brainesteroside A)

INCHI for NP0039328 (brainesteroside A)

Structure for NP0039328 (brainesteroside A)

3D Structure for NP0039328 (brainesteroside A)