NP-MRD: Showing NP-Card for Fumihopaside A (NP0019505)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 05:00:20 UTC

Updated at

2021-07-15 17:31:09 UTC

NP-MRD ID

NP0019505

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fumihopaside A

Provided By

NPAtlas

Description

Fumihopaside A is found in Aspergillus fumigatus. Fumihopaside A was first documented in 2019 (PMID: 30977375). Based on a literature review very few articles have been published on Fumihopaside A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107483D          

106111  0  0  0  0            999 V2000
    7.9622    0.2932   -2.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9537    0.0501   -0.7442 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1039   -0.7592   -0.4997 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2290    1.3715   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2817    1.5314    0.5139 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4100    2.4849   -0.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8186   -0.7186   -0.2326 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9352   -0.9447    1.3013 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5082   -1.3954    1.6745 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7685   -0.2086    1.0237 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0465    0.9338    1.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4295   -0.3361   -0.3356 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8971    0.6834   -1.2371 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4160    0.2962   -1.4872 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6288    0.3501   -0.1786 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4735    1.7930    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -0.5144    0.7977 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5652   -0.7890    2.0836 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2979   -1.5146    1.5871 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5610   -0.4726    0.8143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9397   -0.7222    0.7637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2635   -2.1150    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -0.5711    2.2223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0803    0.7613    2.4340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3090    0.8857    1.5887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2506   -0.0315    2.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180    0.6525    0.1385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2319    1.9526   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8846   -0.4021   -0.3907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1862   -0.2190   -0.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0055    0.6550   -0.8514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7933    0.0437   -1.9083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7960   -0.7411   -1.4491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1692   -0.2743   -1.9460 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1603   -1.1125   -1.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8239   -1.0660    0.0066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8911   -2.1060    0.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6229    0.0789    0.9359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8063    0.5284    1.5168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9783    1.2087    0.1619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3070    2.0132    1.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364    0.3877    0.0105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0147    0.3632   -1.3873 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4431    0.8526   -1.2807 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2318   -0.2005   -0.4823 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3762   -1.3487   -1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3416   -0.4787   -2.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5519    1.2834   -2.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0024    0.1924   -2.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8697   -1.6351   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2421    2.9188   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0233   -1.7852   -0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6470   -1.7278    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386   -0.0219    1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3823   -1.3714    2.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3003   -2.3350    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584    1.8472    1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6802    0.7235    2.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    1.1988    2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9238   -1.3102   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    0.6122   -2.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    1.7157   -0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084    0.9579   -2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -0.7716   -1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846    2.3357    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829    2.0877    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415    2.3048   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641   -1.5440    0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338   -1.5245    2.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787    0.1091    2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6567   -2.2793    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658   -2.0272    2.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194    0.4749    1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -2.7062    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399   -2.6432    1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926   -2.2710   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452   -1.3518    2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5871   -0.6285    2.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4691    0.7013    3.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    1.6242    2.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7237    1.9054    1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423   -0.0854    3.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463    2.5406   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197    1.8380   -1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9826    2.5931   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377   -0.6577   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7258   -1.3950    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5682    1.5026   -1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6619   -1.7471   -1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2249   -0.3679   -3.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3514    0.7970   -1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2610   -1.9284   -1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8402   -1.5338    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0610   -2.5529    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9645   -0.2357    1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6257    0.9110    2.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7457    1.8605   -0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9280    2.5718    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971    1.3333    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867    1.0912   -2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887   -0.6136   -1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098    1.7940   -0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597    1.0126   -2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467   -1.9122   -1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   -2.0885   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6166   -0.9162   -2.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 27 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  6  0  0  0
 12  7  1  0  0  0  0
 45 15  1  0  0  0  0
 17 10  1  0  0  0  0
 45 20  1  0  0  0  0
 42 21  1  0  0  0  0
 40 31  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  3 50  1  0  0  0  0
  6 51  1  0  0  0  0
  7 52  1  6  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
 11 57  1  0  0  0  0
 11 58  1  0  0  0  0
 11 59  1  0  0  0  0
 12 60  1  6  0  0  0
 13 61  1  0  0  0  0
 13 62  1  0  0  0  0
 14 63  1  0  0  0  0
 14 64  1  0  0  0  0
 16 65  1  0  0  0  0
 16 66  1  0  0  0  0
 16 67  1  0  0  0  0
 17 68  1  6  0  0  0
 18 69  1  0  0  0  0
 18 70  1  0  0  0  0
 19 71  1  0  0  0  0
 19 72  1  0  0  0  0
 20 73  1  1  0  0  0
 22 74  1  0  0  0  0
 22 75  1  0  0  0  0
 22 76  1  0  0  0  0
 23 77  1  0  0  0  0
 23 78  1  0  0  0  0
 24 79  1  0  0  0  0
 24 80  1  0  0  0  0
 25 81  1  6  0  0  0
 26 82  1  0  0  0  0
 28 83  1  0  0  0  0
 28 84  1  0  0  0  0
 28 85  1  0  0  0  0
 29 86  1  0  0  0  0
 29 87  1  0  0  0  0
 31 88  1  6  0  0  0
 33 89  1  6  0  0  0
 34 90  1  0  0  0  0
 34 91  1  0  0  0  0
 35 92  1  0  0  0  0
 36 93  1  1  0  0  0
 37 94  1  0  0  0  0
 38 95  1  1  0  0  0
 39 96  1  0  0  0  0
 40 97  1  6  0  0  0
 41 98  1  0  0  0  0
 42 99  1  1  0  0  0
 43100  1  0  0  0  0
 43101  1  0  0  0  0
 44102  1  0  0  0  0
 44103  1  0  0  0  0
 46104  1  0  0  0  0
 46105  1  0  0  0  0
 46106  1  0  0  0  0
M  END

     RDKit          3D

106111  0  0  0  0  0  0  0  0999 V2000
    7.9622    0.2932   -2.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9537    0.0501   -0.7442 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1039   -0.7592   -0.4997 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2290    1.3715   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2817    1.5314    0.5139 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4100    2.4849   -0.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8186   -0.7186   -0.2326 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9352   -0.9447    1.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5082   -1.3954    1.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7685   -0.2086    1.0237 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0465    0.9338    1.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4295   -0.3361   -0.3356 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8971    0.6834   -1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160    0.2962   -1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288    0.3501   -0.1786 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4735    1.7930    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -0.5144    0.7977 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5652   -0.7890    2.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979   -1.5146    1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610   -0.4726    0.8143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9397   -0.7222    0.7637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2635   -2.1150    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -0.5711    2.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803    0.7613    2.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3090    0.8857    1.5887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2506   -0.0315    2.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180    0.6525    0.1385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2319    1.9526   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8846   -0.4021   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1862   -0.2190   -0.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0055    0.6550   -0.8514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7933    0.0437   -1.9083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7960   -0.7411   -1.4491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1692   -0.2743   -1.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1603   -1.1125   -1.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8239   -1.0660    0.0066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8911   -2.1060    0.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6229    0.0789    0.9359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8063    0.5284    1.5168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9783    1.2087    0.1619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3070    2.0132    1.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364    0.3877    0.0105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0147    0.3632   -1.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431    0.8526   -1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318   -0.2005   -0.4823 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3762   -1.3487   -1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3416   -0.4787   -2.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5519    1.2834   -2.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0024    0.1924   -2.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8697   -1.6351   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2421    2.9188   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0233   -1.7852   -0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6470   -1.7278    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386   -0.0219    1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3823   -1.3714    2.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3003   -2.3350    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584    1.8472    1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6802    0.7235    2.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    1.1988    2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9238   -1.3102   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    0.6122   -2.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    1.7157   -0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084    0.9579   -2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -0.7716   -1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846    2.3357    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829    2.0877    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415    2.3048   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641   -1.5440    0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338   -1.5245    2.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787    0.1091    2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6567   -2.2793    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658   -2.0272    2.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194    0.4749    1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -2.7062    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399   -2.6432    1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926   -2.2710   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452   -1.3518    2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5871   -0.6285    2.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4691    0.7013    3.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    1.6242    2.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7237    1.9054    1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423   -0.0854    3.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463    2.5406   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197    1.8380   -1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9826    2.5931   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377   -0.6577   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7258   -1.3950    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5682    1.5026   -1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6619   -1.7471   -1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2249   -0.3679   -3.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3514    0.7970   -1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2610   -1.9284   -1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8402   -1.5338    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0610   -2.5529    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9645   -0.2357    1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6257    0.9110    2.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7457    1.8605   -0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9280    2.5718    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971    1.3333    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867    1.0912   -2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887   -0.6136   -1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098    1.7940   -0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597    1.0126   -2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467   -1.9122   -1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   -2.0885   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6166   -0.9162   -2.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  6
  2  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 27 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  6
 12  7  1  0
 45 15  1  0
 17 10  1  0
 45 20  1  0
 42 21  1  0
 40 31  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  6 51  1  0
  7 52  1  6
  8 53  1  0
  8 54  1  0
  9 55  1  0
  9 56  1  0
 11 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  6
 13 61  1  0
 13 62  1  0
 14 63  1  0
 14 64  1  0
 16 65  1  0
 16 66  1  0
 16 67  1  0
 17 68  1  6
 18 69  1  0
 18 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  1
 22 74  1  0
 22 75  1  0
 22 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 24 80  1  0
 25 81  1  6
 26 82  1  0
 28 83  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  0
 29 87  1  0
 31 88  1  6
 33 89  1  6
 34 90  1  0
 34 91  1  0
 35 92  1  0
 36 93  1  1
 37 94  1  0
 38 95  1  1
 39 96  1  0
 40 97  1  6
 41 98  1  0
 42 99  1  1
 43100  1  0
 43101  1  0
 44102  1  0
 44103  1  0
 46104  1  0
 46105  1  0
 46106  1  0
M  END


  Mrv1652307042107483D          

106111  0  0  0  0            999 V2000
    7.9622    0.2932   -2.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9537    0.0501   -0.7442 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1039   -0.7592   -0.4997 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2290    1.3715   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2817    1.5314    0.5139 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4100    2.4849   -0.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8186   -0.7186   -0.2326 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9352   -0.9447    1.3013 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5082   -1.3954    1.6745 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7685   -0.2086    1.0237 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0465    0.9338    1.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4295   -0.3361   -0.3356 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8971    0.6834   -1.2371 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4160    0.2962   -1.4872 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6288    0.3501   -0.1786 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4735    1.7930    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -0.5144    0.7977 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5652   -0.7890    2.0836 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2979   -1.5146    1.5871 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5610   -0.4726    0.8143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9397   -0.7222    0.7637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2635   -2.1150    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -0.5711    2.2223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0803    0.7613    2.4340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3090    0.8857    1.5887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2506   -0.0315    2.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180    0.6525    0.1385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2319    1.9526   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8846   -0.4021   -0.3907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1862   -0.2190   -0.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0055    0.6550   -0.8514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7933    0.0437   -1.9083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7960   -0.7411   -1.4491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1692   -0.2743   -1.9460 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1603   -1.1125   -1.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8239   -1.0660    0.0066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8911   -2.1060    0.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6229    0.0789    0.9359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8063    0.5284    1.5168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9783    1.2087    0.1619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3070    2.0132    1.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364    0.3877    0.0105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0147    0.3632   -1.3873 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4431    0.8526   -1.2807 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2318   -0.2005   -0.4823 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3762   -1.3487   -1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3416   -0.4787   -2.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5519    1.2834   -2.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0024    0.1924   -2.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8697   -1.6351   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2421    2.9188   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0233   -1.7852   -0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6470   -1.7278    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386   -0.0219    1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3823   -1.3714    2.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3003   -2.3350    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584    1.8472    1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6802    0.7235    2.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    1.1988    2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9238   -1.3102   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    0.6122   -2.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    1.7157   -0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084    0.9579   -2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -0.7716   -1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846    2.3357    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829    2.0877    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415    2.3048   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641   -1.5440    0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338   -1.5245    2.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787    0.1091    2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6567   -2.2793    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658   -2.0272    2.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194    0.4749    1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -2.7062    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399   -2.6432    1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926   -2.2710   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452   -1.3518    2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5871   -0.6285    2.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4691    0.7013    3.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    1.6242    2.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7237    1.9054    1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423   -0.0854    3.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463    2.5406   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197    1.8380   -1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9826    2.5931   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377   -0.6577   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7258   -1.3950    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5682    1.5026   -1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6619   -1.7471   -1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2249   -0.3679   -3.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3514    0.7970   -1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2610   -1.9284   -1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8402   -1.5338    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0610   -2.5529    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9645   -0.2357    1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6257    0.9110    2.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7457    1.8605   -0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9280    2.5718    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971    1.3333    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867    1.0912   -2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887   -0.6136   -1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098    1.7940   -0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597    1.0126   -2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467   -1.9122   -1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   -2.0885   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6166   -0.9162   -2.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 27 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  6  0  0  0
 12  7  1  0  0  0  0
 45 15  1  0  0  0  0
 17 10  1  0  0  0  0
 45 20  1  0  0  0  0
 42 21  1  0  0  0  0
 40 31  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  3 50  1  0  0  0  0
  6 51  1  0  0  0  0
  7 52  1  6  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
 11 57  1  0  0  0  0
 11 58  1  0  0  0  0
 11 59  1  0  0  0  0
 12 60  1  6  0  0  0
 13 61  1  0  0  0  0
 13 62  1  0  0  0  0
 14 63  1  0  0  0  0
 14 64  1  0  0  0  0
 16 65  1  0  0  0  0
 16 66  1  0  0  0  0
 16 67  1  0  0  0  0
 17 68  1  6  0  0  0
 18 69  1  0  0  0  0
 18 70  1  0  0  0  0
 19 71  1  0  0  0  0
 19 72  1  0  0  0  0
 20 73  1  1  0  0  0
 22 74  1  0  0  0  0
 22 75  1  0  0  0  0
 22 76  1  0  0  0  0
 23 77  1  0  0  0  0
 23 78  1  0  0  0  0
 24 79  1  0  0  0  0
 24 80  1  0  0  0  0
 25 81  1  6  0  0  0
 26 82  1  0  0  0  0
 28 83  1  0  0  0  0
 28 84  1  0  0  0  0
 28 85  1  0  0  0  0
 29 86  1  0  0  0  0
 29 87  1  0  0  0  0
 31 88  1  6  0  0  0
 33 89  1  6  0  0  0
 34 90  1  0  0  0  0
 34 91  1  0  0  0  0
 35 92  1  0  0  0  0
 36 93  1  1  0  0  0
 37 94  1  0  0  0  0
 38 95  1  1  0  0  0
 39 96  1  0  0  0  0
 40 97  1  6  0  0  0
 41 98  1  0  0  0  0
 42 99  1  1  0  0  0
 43100  1  0  0  0  0
 43101  1  0  0  0  0
 44102  1  0  0  0  0
 44103  1  0  0  0  0
 46104  1  0  0  0  0
 46105  1  0  0  0  0
 46106  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0019505

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O10/c1-31-13-9-20(36(6,44)30(42)43)19(31)10-15-34(4)23(31)7-8-24-32(2)14-12-25(38)33(3,22(32)11-16-35(24,34)5)18-45-29-28(41)27(40)26(39)21(17-37)46-29/h19-29,37-41,44H,7-18H2,1-6H3,(H,42,43)/t19-,20-,21+,22+,23+,24+,25-,26+,27-,28+,29-,31-,32-,33+,34+,35+,36-/m0/s1

> <INCHI_KEY>
BSLRSZZCUIZWND-YDEHQZECSA-N

> <FORMULA>
C36H60O10

> <MOLECULAR_WEIGHT>
652.866

> <EXACT_MASS>
652.418648132

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
72.47013448959262

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxy-2-[(1R,2R,6S,9S,10R,13R,14R,17S,18S,19R)-17-hydroxy-1,2,9,14,18-pentamethyl-18-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]propanoic acid

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.776478323666667

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.200477615002002

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.205974345071307

> <JCHEM_PKA_STRONGEST_BASIC>
-2.960092891701776

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
168.56410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-2-[(1R,2R,6S,9S,10R,13R,14R,17S,18S,19R)-17-hydroxy-1,2,9,14,18-pentamethyl-18-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

106111  0  0  0  0  0  0  0  0999 V2000
    7.9622    0.2932   -2.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9537    0.0501   -0.7442 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1039   -0.7592   -0.4997 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2290    1.3715   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2817    1.5314    0.5139 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4100    2.4849   -0.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8186   -0.7186   -0.2326 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9352   -0.9447    1.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5082   -1.3954    1.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7685   -0.2086    1.0237 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0465    0.9338    1.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4295   -0.3361   -0.3356 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8971    0.6834   -1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160    0.2962   -1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288    0.3501   -0.1786 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4735    1.7930    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -0.5144    0.7977 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5652   -0.7890    2.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979   -1.5146    1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610   -0.4726    0.8143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9397   -0.7222    0.7637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2635   -2.1150    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -0.5711    2.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803    0.7613    2.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3090    0.8857    1.5887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2506   -0.0315    2.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180    0.6525    0.1385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2319    1.9526   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8846   -0.4021   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1862   -0.2190   -0.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0055    0.6550   -0.8514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7933    0.0437   -1.9083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7960   -0.7411   -1.4491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1692   -0.2743   -1.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1603   -1.1125   -1.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8239   -1.0660    0.0066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8911   -2.1060    0.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6229    0.0789    0.9359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8063    0.5284    1.5168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9783    1.2087    0.1619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3070    2.0132    1.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364    0.3877    0.0105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0147    0.3632   -1.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431    0.8526   -1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318   -0.2005   -0.4823 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3762   -1.3487   -1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3416   -0.4787   -2.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5519    1.2834   -2.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0024    0.1924   -2.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8697   -1.6351   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2421    2.9188   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0233   -1.7852   -0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6470   -1.7278    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386   -0.0219    1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3823   -1.3714    2.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3003   -2.3350    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584    1.8472    1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6802    0.7235    2.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    1.1988    2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9238   -1.3102   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    0.6122   -2.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    1.7157   -0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084    0.9579   -2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -0.7716   -1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846    2.3357    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829    2.0877    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415    2.3048   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641   -1.5440    0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338   -1.5245    2.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787    0.1091    2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6567   -2.2793    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658   -2.0272    2.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194    0.4749    1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -2.7062    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399   -2.6432    1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926   -2.2710   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452   -1.3518    2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5871   -0.6285    2.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4691    0.7013    3.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    1.6242    2.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7237    1.9054    1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423   -0.0854    3.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463    2.5406   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197    1.8380   -1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9826    2.5931   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377   -0.6577   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7258   -1.3950    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5682    1.5026   -1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6619   -1.7471   -1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2249   -0.3679   -3.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3514    0.7970   -1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2610   -1.9284   -1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8402   -1.5338    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0610   -2.5529    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9645   -0.2357    1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6257    0.9110    2.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7457    1.8605   -0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9280    2.5718    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971    1.3333    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867    1.0912   -2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887   -0.6136   -1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098    1.7940   -0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597    1.0126   -2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467   -1.9122   -1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   -2.0885   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6166   -0.9162   -2.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  6
  2  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 27 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  6
 12  7  1  0
 45 15  1  0
 17 10  1  0
 45 20  1  0
 42 21  1  0
 40 31  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  6 51  1  0
  7 52  1  6
  8 53  1  0
  8 54  1  0
  9 55  1  0
  9 56  1  0
 11 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  6
 13 61  1  0
 13 62  1  0
 14 63  1  0
 14 64  1  0
 16 65  1  0
 16 66  1  0
 16 67  1  0
 17 68  1  6
 18 69  1  0
 18 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  1
 22 74  1  0
 22 75  1  0
 22 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 24 80  1  0
 25 81  1  6
 26 82  1  0
 28 83  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  0
 29 87  1  0
 31 88  1  6
 33 89  1  6
 34 90  1  0
 34 91  1  0
 35 92  1  0
 36 93  1  1
 37 94  1  0
 38 95  1  1
 39 96  1  0
 40 97  1  6
 41 98  1  0
 42 99  1  1
 43100  1  0
 43101  1  0
 44102  1  0
 44103  1  0
 46104  1  0
 46105  1  0
 46106  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       7.962   0.293  -2.239  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.954   0.050  -0.744  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.104  -0.759  -0.500  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.229   1.371  -0.150  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.282   1.531   0.514  0.00  0.00           O+0
HETATM    6  O   UNK     0       7.410   2.485  -0.262  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.819  -0.719  -0.233  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.935  -0.945   1.301  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.508  -1.395   1.675  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.769  -0.209   1.024  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.046   0.934   1.878  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.430  -0.336  -0.336  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.897   0.683  -1.237  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.416   0.296  -1.487  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.629   0.350  -0.179  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.474   1.793   0.121  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.312  -0.514   0.798  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.565  -0.789   2.084  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.298  -1.515   1.587  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.561  -0.473   0.814  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.940  -0.722   0.764  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.264  -2.115   0.362  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.405  -0.571   2.222  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.080   0.761   2.434  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.309   0.886   1.589  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.251  -0.032   2.071  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.018   0.653   0.139  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.232   1.953  -0.598  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.885  -0.402  -0.391  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.186  -0.219  -0.326  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.005   0.655  -0.851  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.793   0.044  -1.908  0.00  0.00           O+0
HETATM   33  C   UNK     0      -7.796  -0.741  -1.449  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.169  -0.274  -1.946  0.00  0.00           C+0
HETATM   35  O   UNK     0     -10.160  -1.113  -1.445  0.00  0.00           O+0
HETATM   36  C   UNK     0      -7.824  -1.066   0.007  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.891  -2.106   0.232  0.00  0.00           O+0
HETATM   38  C   UNK     0      -7.623   0.079   0.936  0.00  0.00           C+0
HETATM   39  O   UNK     0      -8.806   0.528   1.517  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.978   1.209   0.162  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.307   2.013   1.054  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.536   0.388   0.011  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.015   0.363  -1.387  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.443   0.853  -1.281  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.232  -0.201  -0.482  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.376  -1.349  -1.412  0.00  0.00           C+0
HETATM   47  H   UNK     0       7.342  -0.479  -2.737  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.552   1.283  -2.526  0.00  0.00           H+0
HETATM   49  H   UNK     0       9.002   0.192  -2.653  0.00  0.00           H+0
HETATM   50  H   UNK     0       8.870  -1.635  -0.932  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.242   2.919  -1.159  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.023  -1.785  -0.600  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.647  -1.728   1.552  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.239  -0.022   1.777  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.382  -1.371   2.754  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.300  -2.335   1.171  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.458   1.847   1.473  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.680   0.724   2.800  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.067   1.199   2.401  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.924  -1.310  -0.716  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.341   0.612  -2.239  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.842   1.716  -0.850  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.008   0.958  -2.249  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.541  -0.772  -1.839  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.385   2.336   0.429  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.683   2.088   0.803  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.241   2.305  -0.868  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.364  -1.544   0.316  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.134  -1.525   2.657  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.279   0.109   2.632  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.657  -2.279   0.835  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.766  -2.027   2.373  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.619   0.475   1.419  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.302  -2.706   0.501  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.940  -2.643   1.100  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.693  -2.271  -0.622  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.145  -1.352   2.483  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.587  -0.629   2.938  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.469   0.701   3.499  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.415   1.624   2.444  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.724   1.905   1.800  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.142  -0.085   3.063  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.246   2.541  -0.501  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.320   1.838  -1.698  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.983   2.593  -0.124  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.538  -0.658  -1.458  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.726  -1.395   0.202  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.568   1.503  -1.414  0.00  0.00           H+0
HETATM   89  H   UNK     0      -7.662  -1.747  -1.969  0.00  0.00           H+0
HETATM   90  H   UNK     0      -9.225  -0.368  -3.060  0.00  0.00           H+0
HETATM   91  H   UNK     0      -9.351   0.797  -1.733  0.00  0.00           H+0
HETATM   92  H   UNK     0     -10.261  -1.928  -1.976  0.00  0.00           H+0
HETATM   93  H   UNK     0      -8.840  -1.534   0.193  0.00  0.00           H+0
HETATM   94  H   UNK     0      -7.061  -2.553   1.093  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.965  -0.236   1.767  0.00  0.00           H+0
HETATM   96  H   UNK     0      -8.626   0.911   2.415  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.746   1.861  -0.319  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.928   2.572   1.571  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.097   1.333   0.473  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.487   1.091  -2.079  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.089  -0.614  -1.881  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.310   1.794  -0.670  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.860   1.013  -2.269  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.447  -1.912  -1.617  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.136  -2.088  -1.198  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.617  -0.916  -2.432  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3    4    7                                             
CONECT    3    2   50                                                       
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4   51                                                       
CONECT    7    2    8   12   52                                             
CONECT    8    7    9   53   54                                             
CONECT    9    8   10   55   56                                             
CONECT   10    9   11   12   17                                             
CONECT   11   10   57   58   59                                             
CONECT   12   10   13    7   60                                             
CONECT   13   12   14   61   62                                             
CONECT   14   13   15   63   64                                             
CONECT   15   14   16   17   45                                             
CONECT   16   15   65   66   67                                             
CONECT   17   15   18   10   68                                             
CONECT   18   17   19   69   70                                             
CONECT   19   18   20   71   72                                             
CONECT   20   19   21   45   73                                             
CONECT   21   20   22   23   42                                             
CONECT   22   21   74   75   76                                             
CONECT   23   21   24   77   78                                             
CONECT   24   23   25   79   80                                             
CONECT   25   24   26   27   81                                             
CONECT   26   25   82                                                       
CONECT   27   25   28   29   42                                             
CONECT   28   27   83   84   85                                             
CONECT   29   27   30   86   87                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   40   88                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   36   89                                             
CONECT   34   33   35   90   91                                             
CONECT   35   34   92                                                       
CONECT   36   33   37   38   93                                             
CONECT   37   36   94                                                       
CONECT   38   36   39   40   95                                             
CONECT   39   38   96                                                       
CONECT   40   38   41   31   97                                             
CONECT   41   40   98                                                       
CONECT   42   27   43   21   99                                             
CONECT   43   42   44  100  101                                             
CONECT   44   43   45  102  103                                             
CONECT   45   44   46   15   20                                             
CONECT   46   45  104  105  106                                             
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    3                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54    8                                                            
CONECT   55    9                                                            
CONECT   56    9                                                            
CONECT   57   11                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   13                                                            
CONECT   62   13                                                            
CONECT   63   14                                                            
CONECT   64   14                                                            
CONECT   65   16                                                            
CONECT   66   16                                                            
CONECT   67   16                                                            
CONECT   68   17                                                            
CONECT   69   18                                                            
CONECT   70   18                                                            
CONECT   71   19                                                            
CONECT   72   19                                                            
CONECT   73   20                                                            
CONECT   74   22                                                            
CONECT   75   22                                                            
CONECT   76   22                                                            
CONECT   77   23                                                            
CONECT   78   23                                                            
CONECT   79   24                                                            
CONECT   80   24                                                            
CONECT   81   25                                                            
CONECT   82   26                                                            
CONECT   83   28                                                            
CONECT   84   28                                                            
CONECT   85   28                                                            
CONECT   86   29                                                            
CONECT   87   29                                                            
CONECT   88   31                                                            
CONECT   89   33                                                            
CONECT   90   34                                                            
CONECT   91   34                                                            
CONECT   92   35                                                            
CONECT   93   36                                                            
CONECT   94   37                                                            
CONECT   95   38                                                            
CONECT   96   39                                                            
CONECT   97   40                                                            
CONECT   98   41                                                            
CONECT   99   42                                                            
CONECT  100   43                                                            
CONECT  101   43                                                            
CONECT  102   44                                                            
CONECT  103   44                                                            
CONECT  104   46                                                            
CONECT  105   46                                                            
CONECT  106   46                                                            
MASTER        0    0    0    0    0    0    0    0  106    0  222    0
END

RDKit          3D

106111  0  0  0  0  0  0  0  0999 V2000
    7.9622    0.2932   -2.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9537    0.0501   -0.7442 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1039   -0.7592   -0.4997 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2290    1.3715   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2817    1.5314    0.5139 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4100    2.4849   -0.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8186   -0.7186   -0.2326 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9352   -0.9447    1.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5082   -1.3954    1.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7685   -0.2086    1.0237 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0465    0.9338    1.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4295   -0.3361   -0.3356 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8971    0.6834   -1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160    0.2962   -1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288    0.3501   -0.1786 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4735    1.7930    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -0.5144    0.7977 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5652   -0.7890    2.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979   -1.5146    1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610   -0.4726    0.8143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9397   -0.7222    0.7637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2635   -2.1150    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -0.5711    2.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803    0.7613    2.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3090    0.8857    1.5887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2506   -0.0315    2.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180    0.6525    0.1385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2319    1.9526   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8846   -0.4021   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1862   -0.2190   -0.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0055    0.6550   -0.8514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7933    0.0437   -1.9083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7960   -0.7411   -1.4491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1692   -0.2743   -1.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1603   -1.1125   -1.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8239   -1.0660    0.0066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8911   -2.1060    0.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6229    0.0789    0.9359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8063    0.5284    1.5168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9783    1.2087    0.1619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3070    2.0132    1.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364    0.3877    0.0105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0147    0.3632   -1.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431    0.8526   -1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318   -0.2005   -0.4823 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3762   -1.3487   -1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3416   -0.4787   -2.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5519    1.2834   -2.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0024    0.1924   -2.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8697   -1.6351   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2421    2.9188   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0233   -1.7852   -0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6470   -1.7278    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386   -0.0219    1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3823   -1.3714    2.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3003   -2.3350    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584    1.8472    1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6802    0.7235    2.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    1.1988    2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9238   -1.3102   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    0.6122   -2.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    1.7157   -0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084    0.9579   -2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -0.7716   -1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846    2.3357    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829    2.0877    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415    2.3048   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641   -1.5440    0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338   -1.5245    2.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787    0.1091    2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6567   -2.2793    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658   -2.0272    2.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194    0.4749    1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -2.7062    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399   -2.6432    1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926   -2.2710   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452   -1.3518    2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5871   -0.6285    2.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4691    0.7013    3.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    1.6242    2.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7237    1.9054    1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423   -0.0854    3.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463    2.5406   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197    1.8380   -1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9826    2.5931   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377   -0.6577   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7258   -1.3950    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5682    1.5026   -1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6619   -1.7471   -1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2249   -0.3679   -3.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3514    0.7970   -1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2610   -1.9284   -1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8402   -1.5338    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0610   -2.5529    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9645   -0.2357    1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6257    0.9110    2.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7457    1.8605   -0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9280    2.5718    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971    1.3333    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867    1.0912   -2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887   -0.6136   -1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098    1.7940   -0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597    1.0126   -2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467   -1.9122   -1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   -2.0885   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6166   -0.9162   -2.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  6
  2  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 27 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  6
 12  7  1  0
 45 15  1  0
 17 10  1  0
 45 20  1  0
 42 21  1  0
 40 31  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  6 51  1  0
  7 52  1  6
  8 53  1  0
  8 54  1  0
  9 55  1  0
  9 56  1  0
 11 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  6
 13 61  1  0
 13 62  1  0
 14 63  1  0
 14 64  1  0
 16 65  1  0
 16 66  1  0
 16 67  1  0
 17 68  1  6
 18 69  1  0
 18 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  1
 22 74  1  0
 22 75  1  0
 22 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 24 80  1  0
 25 81  1  6
 26 82  1  0
 28 83  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  0
 29 87  1  0
 31 88  1  6
 33 89  1  6
 34 90  1  0
 34 91  1  0
 35 92  1  0
 36 93  1  1
 37 94  1  0
 38 95  1  1
 39 96  1  0
 40 97  1  6
 41 98  1  0
 42 99  1  1
 43100  1  0
 43101  1  0
 44102  1  0
 44103  1  0
 46104  1  0
 46105  1  0
 46106  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₆H₆₀O₁₀

Average Mass

652.8660 Da

Monoisotopic Mass

652.41865 Da

IUPAC Name

(2S)-2-hydroxy-2-[(1R,2R,6S,9S,10R,13R,14R,17S,18S,19R)-17-hydroxy-1,2,9,14,18-pentamethyl-18-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@](O)([C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](O)[C@](C)(CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3CC[C@@]12C)C(O)=O

InChI Identifier

InChI=1S/C36H60O10/c1-31-13-9-20(36(6,44)30(42)43)19(31)10-15-34(4)23(31)7-8-24-32(2)14-12-25(38)33(3,22(32)11-16-35(24,34)5)18-45-29-28(41)27(40)26(39)21(17-37)46-29/h19-29,37-41,44H,7-18H2,1-6H3,(H,42,43)/t19-,20-,21+,22+,23+,24+,25-,26+,27-,28+,29-,31-,32-,33+,34+,35+,36-/m0/s1

InChI Key

BSLRSZZCUIZWND-YDEHQZECSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus fumigatus	NPAtlas	30977375

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.92	ALOGPS
logP	2.78	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.14 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	168.56 m³·mol⁻¹	ChemAxon
Polarizability	72.47 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

NPAtlas ID

NPA026768

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

146683187

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ma K, Zhang P, Tao Q, Keller NP, Yang Y, Yin WB, Liu H: Characterization and Biosynthesis of a Rare Fungal Hopane-Type Triterpenoid Glycoside Involved in the Antistress Property of Aspergillus fumigatus. Org Lett. 2019 May 3;21(9):3252-3256. doi: 10.1021/acs.orglett.9b00984. Epub 2019 Apr 12. [PubMed:30977375 ]

Showing NP-Card for Fumihopaside A (NP0019505)

MOL for NP0019505 (Fumihopaside A)

3D MOL for NP0019505 (Fumihopaside A)

3D SDF for NP0019505 (Fumihopaside A)

3D-SDF for NP0019505 (Fumihopaside A)

PDB for NP0019505 (Fumihopaside A)

3D PDB for NP0019505 (Fumihopaside A)

SMILES for NP0019505 (Fumihopaside A)

INCHI for NP0019505 (Fumihopaside A)

Structure for NP0019505 (Fumihopaside A)

3D Structure for NP0019505 (Fumihopaside A)