NP-MRD: Showing NP-Card for (22S,24E)-3β,22-diacetoxy-7α-hydroxylanosta-8,24-dien-26-oic acid (NP0016575)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-01-06 01:31:06 UTC

Updated at

2021-07-15 17:23:05 UTC

NP-MRD ID

NP0016575

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(22S,24E)-3β,22-diacetoxy-7α-hydroxylanosta-8,24-dien-26-oic acid

Provided By

NPAtlas

Description

(22S,24E)-3β,22-diacetoxy-7α-hydroxylanosta-8,24-dien-26-oic acid is found in Ganoderma sp. It was first documented in 2017 (PMID: 28504879). Based on a literature review very few articles have been published on CHEMBL4127068.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107223D          

 93 96  0  0  0  0            999 V2000
    7.5630    3.6073    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5635    2.7925   -0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3973    2.9862   -1.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8295    1.8441    0.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8384    1.0021   -0.3850 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3473   -0.3562   -0.6019 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8517   -1.1271    0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1116   -1.6065    0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9950   -1.3098   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5747   -2.3754    1.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8046   -2.6105    2.6759 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8653   -2.8617    1.7721 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4594    1.2999    0.0420 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1647    2.7373   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161    0.3398   -0.1900 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5758   -0.9544    0.5478 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1377   -1.4308    0.8918 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3613   -0.6974   -0.1429 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5919   -1.3433   -1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851   -0.5670    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591    0.2814   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264    1.1396   -1.5168 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3720    1.4882   -1.1460 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9848    0.7102   -0.0308 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5865    1.2379    1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2554    0.3912   -0.5407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5766    1.7411    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8409    0.3186   -1.9360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3440    0.5011   -1.7696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9645   -0.5371   -0.9168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2935   -0.1191   -0.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4157   -0.8002   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7720   -0.3334   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2883   -1.8388   -1.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2589   -0.8473    0.3609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8138   -0.0616    1.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5629   -2.3268    0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7764   -0.7557    0.2385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0811   -0.7767    1.5752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6752   -1.3320    1.3046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9025   -2.6571    0.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0770    2.9909    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9726    4.3622    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2632    4.1065   -0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    1.4369   -1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058   -0.9752   -1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685   -0.2041   -1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2652   -1.3688    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899   -1.7143   -1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2032   -0.2247   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0179   -1.7615   -0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0352   -3.8113    2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516    1.4274    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215    2.7117   -1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673    3.3780   -0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382    3.1698    0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    0.0369   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935   -0.7796    1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0177   -1.7854    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570   -2.5304    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025   -1.1517    1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738   -0.7093   -2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765   -2.1546   -1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450   -1.9094   -1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540    2.0669   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920    0.6346   -2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075    2.5967   -1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0041    1.3055   -2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880    2.3407    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187    0.8000    1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640    0.9167    2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5962    1.8705    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8059    2.0938    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610    2.4717   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4802    1.1038   -2.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953   -0.7041   -2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7692    0.3949   -2.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5934    1.5469   -1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0747   -1.4704   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8204    0.7665   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0521   -0.5065    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5477   -0.7821   -1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5380    0.7302    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0137    0.3554    2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4291   -0.7047    2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5964   -2.5726    0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8045   -2.9710    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4791   -2.4579    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416   -1.6895   -0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6112   -1.3600    2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9345    0.2569    1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901   -1.4086    2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430   -2.9575    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 21 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 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
 32 34  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 24 15  1  0  0  0  0
 38 26  1  0  0  0  0
 24 18  1  0  0  0  0
 40 20  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  5 45  1  6  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  7 48  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13 53  1  1  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 15 57  1  6  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 19 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 30 79  1  6  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 36 83  1  0  0  0  0
 36 84  1  0  0  0  0
 36 85  1  0  0  0  0
 37 86  1  0  0  0  0
 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
 38 89  1  6  0  0  0
 39 90  1  0  0  0  0
 39 91  1  0  0  0  0
 40 92  1  1  0  0  0
 41 93  1  0  0  0  0
M  END

     RDKit          3D

 93 96  0  0  0  0  0  0  0  0999 V2000
    7.5630    3.6073    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5635    2.7925   -0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3973    2.9862   -1.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8295    1.8441    0.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8384    1.0021   -0.3850 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3473   -0.3562   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517   -1.1271    0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1116   -1.6065    0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9950   -1.3098   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5747   -2.3754    1.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8046   -2.6105    2.6759 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8653   -2.8617    1.7721 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4594    1.2999    0.0420 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1647    2.7373   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161    0.3398   -0.1900 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5758   -0.9544    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377   -1.4308    0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3613   -0.6974   -0.1429 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5919   -1.3433   -1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851   -0.5670    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591    0.2814   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264    1.1396   -1.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720    1.4882   -1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848    0.7102   -0.0308 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5865    1.2379    1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2554    0.3912   -0.5407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5766    1.7411    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8409    0.3186   -1.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3440    0.5011   -1.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9645   -0.5371   -0.9168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2935   -0.1191   -0.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4157   -0.8002   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7720   -0.3334   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2883   -1.8388   -1.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2589   -0.8473    0.3609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8138   -0.0616    1.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5629   -2.3268    0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7764   -0.7557    0.2385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0811   -0.7767    1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6752   -1.3320    1.3046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9025   -2.6571    0.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0770    2.9909    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9726    4.3622    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2632    4.1065   -0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    1.4369   -1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058   -0.9752   -1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685   -0.2041   -1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2652   -1.3688    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899   -1.7143   -1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2032   -0.2247   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0179   -1.7615   -0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0352   -3.8113    2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516    1.4274    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215    2.7117   -1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673    3.3780   -0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382    3.1698    0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    0.0369   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935   -0.7796    1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0177   -1.7854    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570   -2.5304    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025   -1.1517    1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738   -0.7093   -2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765   -2.1546   -1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450   -1.9094   -1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540    2.0669   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920    0.6346   -2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075    2.5967   -1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0041    1.3055   -2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880    2.3407    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187    0.8000    1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640    0.9167    2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5962    1.8705    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8059    2.0938    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610    2.4717   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4802    1.1038   -2.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953   -0.7041   -2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7692    0.3949   -2.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5934    1.5469   -1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0747   -1.4704   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8204    0.7665   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0521   -0.5065    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5477   -0.7821   -1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5380    0.7302    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0137    0.3554    2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4291   -0.7047    2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5964   -2.5726    0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8045   -2.9710    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4791   -2.4579    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416   -1.6895   -0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6112   -1.3600    2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9345    0.2569    1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901   -1.4086    2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430   -2.9575    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 21 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 30 35  1  0
 35 36  1  1
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 24 15  1  0
 38 26  1  0
 24 18  1  0
 40 20  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  5 45  1  6
  6 46  1  0
  6 47  1  0
  7 48  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
 12 52  1  0
 13 53  1  1
 14 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  6
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 19 62  1  0
 19 63  1  0
 19 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  6
 33 80  1  0
 33 81  1  0
 33 82  1  0
 36 83  1  0
 36 84  1  0
 36 85  1  0
 37 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  6
 39 90  1  0
 39 91  1  0
 40 92  1  1
 41 93  1  0
M  END


  Mrv1652307042107223D          

 93 96  0  0  0  0            999 V2000
    7.5630    3.6073    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5635    2.7925   -0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3973    2.9862   -1.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8295    1.8441    0.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8384    1.0021   -0.3850 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3473   -0.3562   -0.6019 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8517   -1.1271    0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1116   -1.6065    0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9950   -1.3098   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5747   -2.3754    1.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8046   -2.6105    2.6759 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8653   -2.8617    1.7721 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4594    1.2999    0.0420 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1647    2.7373   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161    0.3398   -0.1900 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5758   -0.9544    0.5478 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1377   -1.4308    0.8918 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3613   -0.6974   -0.1429 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5919   -1.3433   -1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851   -0.5670    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591    0.2814   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264    1.1396   -1.5168 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3720    1.4882   -1.1460 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9848    0.7102   -0.0308 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5865    1.2379    1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2554    0.3912   -0.5407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5766    1.7411    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8409    0.3186   -1.9360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3440    0.5011   -1.7696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9645   -0.5371   -0.9168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2935   -0.1191   -0.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4157   -0.8002   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7720   -0.3334   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2883   -1.8388   -1.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2589   -0.8473    0.3609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8138   -0.0616    1.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5629   -2.3268    0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7764   -0.7557    0.2385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0811   -0.7767    1.5752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6752   -1.3320    1.3046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9025   -2.6571    0.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0770    2.9909    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9726    4.3622    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2632    4.1065   -0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    1.4369   -1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058   -0.9752   -1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685   -0.2041   -1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2652   -1.3688    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899   -1.7143   -1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2032   -0.2247   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0179   -1.7615   -0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0352   -3.8113    2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516    1.4274    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215    2.7117   -1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673    3.3780   -0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382    3.1698    0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    0.0369   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935   -0.7796    1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0177   -1.7854    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570   -2.5304    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025   -1.1517    1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738   -0.7093   -2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765   -2.1546   -1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450   -1.9094   -1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540    2.0669   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920    0.6346   -2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075    2.5967   -1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0041    1.3055   -2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880    2.3407    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187    0.8000    1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640    0.9167    2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5962    1.8705    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8059    2.0938    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610    2.4717   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4802    1.1038   -2.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953   -0.7041   -2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7692    0.3949   -2.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5934    1.5469   -1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0747   -1.4704   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8204    0.7665   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0521   -0.5065    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5477   -0.7821   -1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5380    0.7302    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0137    0.3554    2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4291   -0.7047    2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5964   -2.5726    0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8045   -2.9710    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4791   -2.4579    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416   -1.6895   -0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6112   -1.3600    2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9345    0.2569    1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901   -1.4086    2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430   -2.9575    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 21 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 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
 32 34  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 24 15  1  0  0  0  0
 38 26  1  0  0  0  0
 24 18  1  0  0  0  0
 40 20  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  5 45  1  6  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  7 48  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13 53  1  1  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 15 57  1  6  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 19 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 30 79  1  6  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 36 83  1  0  0  0  0
 36 84  1  0  0  0  0
 36 85  1  0  0  0  0
 37 86  1  0  0  0  0
 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
 38 89  1  6  0  0  0
 39 90  1  0  0  0  0
 39 91  1  0  0  0  0
 40 92  1  1  0  0  0
 41 93  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0016575

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=C(/[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@@]3([H])O[H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H52O7/c1-19(30(38)39)10-11-26(40-21(3)35)20(2)23-12-17-34(9)29-24(13-16-33(23,34)8)32(7)15-14-28(41-22(4)36)31(5,6)27(32)18-25(29)37/h10,20,23,25-28,37H,11-18H2,1-9H3,(H,38,39)/b19-10+/t20-,23+,25+,26-,27-,28-,32+,33+,34-/m0/s1

> <INCHI_KEY>
DFTRGMQOYOBJLB-FKGFWEJJSA-N

> <FORMULA>
C34H52O7

> <MOLECULAR_WEIGHT>
572.783

> <EXACT_MASS>
572.371304014

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
66.73760247879719

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,5S,6S)-5-(acetyloxy)-6-[(2S,5S,7R,9R,11R,14R,15R)-5-(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
5.86

> <JCHEM_LOGP>
5.241040076666666

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.681991838778774

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.562924035158461

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7508983930090577

> <JCHEM_POLAR_SURFACE_AREA>
110.13

> <JCHEM_REFRACTIVITY>
157.67290000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,5S,6S)-5-(acetyloxy)-6-[(2S,5S,7R,9R,11R,14R,15R)-5-(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93 96  0  0  0  0  0  0  0  0999 V2000
    7.5630    3.6073    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5635    2.7925   -0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3973    2.9862   -1.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8295    1.8441    0.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8384    1.0021   -0.3850 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3473   -0.3562   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517   -1.1271    0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1116   -1.6065    0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9950   -1.3098   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5747   -2.3754    1.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8046   -2.6105    2.6759 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8653   -2.8617    1.7721 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4594    1.2999    0.0420 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1647    2.7373   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161    0.3398   -0.1900 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5758   -0.9544    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377   -1.4308    0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3613   -0.6974   -0.1429 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5919   -1.3433   -1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851   -0.5670    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591    0.2814   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264    1.1396   -1.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720    1.4882   -1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848    0.7102   -0.0308 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5865    1.2379    1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2554    0.3912   -0.5407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5766    1.7411    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8409    0.3186   -1.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3440    0.5011   -1.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9645   -0.5371   -0.9168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2935   -0.1191   -0.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4157   -0.8002   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7720   -0.3334   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2883   -1.8388   -1.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2589   -0.8473    0.3609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8138   -0.0616    1.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5629   -2.3268    0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7764   -0.7557    0.2385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0811   -0.7767    1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6752   -1.3320    1.3046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9025   -2.6571    0.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0770    2.9909    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9726    4.3622    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2632    4.1065   -0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    1.4369   -1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058   -0.9752   -1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685   -0.2041   -1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2652   -1.3688    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899   -1.7143   -1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2032   -0.2247   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0179   -1.7615   -0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0352   -3.8113    2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516    1.4274    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215    2.7117   -1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673    3.3780   -0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382    3.1698    0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    0.0369   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935   -0.7796    1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0177   -1.7854    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570   -2.5304    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025   -1.1517    1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738   -0.7093   -2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765   -2.1546   -1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450   -1.9094   -1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540    2.0669   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920    0.6346   -2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075    2.5967   -1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0041    1.3055   -2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880    2.3407    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187    0.8000    1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640    0.9167    2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5962    1.8705    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8059    2.0938    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610    2.4717   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4802    1.1038   -2.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953   -0.7041   -2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7692    0.3949   -2.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5934    1.5469   -1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0747   -1.4704   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8204    0.7665   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0521   -0.5065    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5477   -0.7821   -1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5380    0.7302    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0137    0.3554    2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4291   -0.7047    2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5964   -2.5726    0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8045   -2.9710    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4791   -2.4579    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416   -1.6895   -0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6112   -1.3600    2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9345    0.2569    1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901   -1.4086    2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430   -2.9575    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 21 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 30 35  1  0
 35 36  1  1
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 24 15  1  0
 38 26  1  0
 24 18  1  0
 40 20  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  5 45  1  6
  6 46  1  0
  6 47  1  0
  7 48  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
 12 52  1  0
 13 53  1  1
 14 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  6
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 19 62  1  0
 19 63  1  0
 19 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  6
 33 80  1  0
 33 81  1  0
 33 82  1  0
 36 83  1  0
 36 84  1  0
 36 85  1  0
 37 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  6
 39 90  1  0
 39 91  1  0
 40 92  1  1
 41 93  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       7.563   3.607   0.287  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.564   2.793  -0.439  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.397   2.986  -1.657  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.830   1.844   0.193  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.838   1.002  -0.385  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.347  -0.356  -0.602  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.852  -1.127   0.515  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.112  -1.607   0.576  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.995  -1.310  -0.576  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.575  -2.375   1.717  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.805  -2.611   2.676  0.00  0.00           O+0
HETATM   12  O   UNK     0       8.865  -2.862   1.772  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.459   1.300   0.042  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.165   2.737  -0.364  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.416   0.340  -0.190  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.576  -0.954   0.548  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.138  -1.431   0.892  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.361  -0.697  -0.143  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.592  -1.343  -1.460  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.085  -0.567   0.197  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.759   0.281  -0.582  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.026   1.140  -1.517  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.372   1.488  -1.146  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.985   0.710  -0.031  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.587   1.238   1.303  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.255   0.391  -0.541  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.577   1.741   0.017  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.841   0.319  -1.936  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.344   0.501  -1.770  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.965  -0.537  -0.917  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.293  -0.119  -0.613  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.416  -0.800  -1.048  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.772  -0.333  -0.713  0.00  0.00           C+0
HETATM   34  O   UNK     0      -8.288  -1.839  -1.745  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.259  -0.847   0.361  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.814  -0.062   1.537  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.563  -2.327   0.663  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.776  -0.756   0.239  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.081  -0.777   1.575  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.675  -1.332   1.305  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.903  -2.657   0.865  0.00  0.00           O+0
HETATM   42  H   UNK     0       8.077   2.991   1.070  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.973   4.362   0.883  0.00  0.00           H+0
HETATM   44  H   UNK     0       8.263   4.106  -0.384  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.845   1.437  -1.488  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.706  -0.975  -1.258  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.269  -0.204  -1.292  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.265  -1.369   1.374  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.590  -1.714  -1.544  0.00  0.00           H+0
HETATM   50  H   UNK     0       8.203  -0.225  -0.706  0.00  0.00           H+0
HETATM   51  H   UNK     0       9.018  -1.762  -0.413  0.00  0.00           H+0
HETATM   52  H   UNK     0       9.035  -3.811   2.076  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.552   1.427   1.200  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.821   2.712  -1.415  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.067   3.378  -0.365  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.338   3.170   0.221  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.481   0.037  -1.302  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.094  -0.780   1.538  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.018  -1.785   0.027  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.057  -2.530   0.830  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.903  -1.152   1.938  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.874  -0.709  -2.293  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.377  -2.155  -1.403  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.345  -1.909  -1.742  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.654   2.067  -1.689  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.092   0.635  -2.528  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.408   2.597  -1.018  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.004   1.306  -2.064  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.388   2.341   1.324  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.419   0.800   1.586  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.264   0.917   2.128  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.596   1.871   0.374  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.806   2.094   0.764  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.461   2.472  -0.839  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.480   1.104  -2.602  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.695  -0.704  -2.334  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.769   0.395  -2.805  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.593   1.547  -1.462  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.075  -1.470  -1.540  0.00  0.00           H+0
HETATM   80  H   UNK     0      -9.820   0.767  -0.899  0.00  0.00           H+0
HETATM   81  H   UNK     0     -10.052  -0.506   0.349  0.00  0.00           H+0
HETATM   82  H   UNK     0     -10.548  -0.782  -1.357  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.538   0.730   1.194  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.014   0.355   2.183  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.429  -0.705   2.223  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.596  -2.573   0.379  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.805  -2.971   0.216  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.479  -2.458   1.776  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.442  -1.690  -0.305  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.611  -1.360   2.343  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.934   0.257   1.924  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.090  -1.409   2.215  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.243  -2.958   0.219  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   13   45                                             
CONECT    6    5    7   46   47                                             
CONECT    7    6    8   48                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   49   50   51                                             
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   52                                                       
CONECT   13    5   14   15   53                                             
CONECT   14   13   54   55   56                                             
CONECT   15   13   16   24   57                                             
CONECT   16   15   17   58   59                                             
CONECT   17   16   18   60   61                                             
CONECT   18   17   19   20   24                                             
CONECT   19   18   62   63   64                                             
CONECT   20   18   21   40                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23   65   66                                             
CONECT   23   22   24   67   68                                             
CONECT   24   23   25   15   18                                             
CONECT   25   24   69   70   71                                             
CONECT   26   21   27   28   38                                             
CONECT   27   26   72   73   74                                             
CONECT   28   26   29   75   76                                             
CONECT   29   28   30   77   78                                             
CONECT   30   29   31   35   79                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   80   81   82                                             
CONECT   34   32                                                            
CONECT   35   30   36   37   38                                             
CONECT   36   35   83   84   85                                             
CONECT   37   35   86   87   88                                             
CONECT   38   35   39   26   89                                             
CONECT   39   38   40   90   91                                             
CONECT   40   39   41   20   92                                             
CONECT   41   40   93                                                       
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   19                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   27                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   36                                                            
CONECT   84   36                                                            
CONECT   85   36                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
CONECT   88   37                                                            
CONECT   89   38                                                            
CONECT   90   39                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   41                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  192    0
END

RDKit          3D

93 96  0  0  0  0  0  0  0  0999 V2000
    7.5630    3.6073    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5635    2.7925   -0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3973    2.9862   -1.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8295    1.8441    0.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8384    1.0021   -0.3850 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3473   -0.3562   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517   -1.1271    0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1116   -1.6065    0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9950   -1.3098   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5747   -2.3754    1.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8046   -2.6105    2.6759 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8653   -2.8617    1.7721 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4594    1.2999    0.0420 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1647    2.7373   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161    0.3398   -0.1900 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5758   -0.9544    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377   -1.4308    0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3613   -0.6974   -0.1429 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5919   -1.3433   -1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851   -0.5670    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591    0.2814   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264    1.1396   -1.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720    1.4882   -1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848    0.7102   -0.0308 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5865    1.2379    1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2554    0.3912   -0.5407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5766    1.7411    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8409    0.3186   -1.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3440    0.5011   -1.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9645   -0.5371   -0.9168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2935   -0.1191   -0.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4157   -0.8002   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7720   -0.3334   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2883   -1.8388   -1.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2589   -0.8473    0.3609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8138   -0.0616    1.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5629   -2.3268    0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7764   -0.7557    0.2385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0811   -0.7767    1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6752   -1.3320    1.3046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9025   -2.6571    0.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0770    2.9909    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9726    4.3622    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2632    4.1065   -0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    1.4369   -1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058   -0.9752   -1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685   -0.2041   -1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2652   -1.3688    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899   -1.7143   -1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2032   -0.2247   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0179   -1.7615   -0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0352   -3.8113    2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516    1.4274    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215    2.7117   -1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673    3.3780   -0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382    3.1698    0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    0.0369   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935   -0.7796    1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0177   -1.7854    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570   -2.5304    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025   -1.1517    1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738   -0.7093   -2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765   -2.1546   -1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450   -1.9094   -1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540    2.0669   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920    0.6346   -2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075    2.5967   -1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0041    1.3055   -2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880    2.3407    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187    0.8000    1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640    0.9167    2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5962    1.8705    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8059    2.0938    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610    2.4717   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4802    1.1038   -2.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953   -0.7041   -2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7692    0.3949   -2.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5934    1.5469   -1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0747   -1.4704   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8204    0.7665   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0521   -0.5065    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5477   -0.7821   -1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5380    0.7302    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0137    0.3554    2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4291   -0.7047    2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5964   -2.5726    0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8045   -2.9710    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4791   -2.4579    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416   -1.6895   -0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6112   -1.3600    2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9345    0.2569    1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901   -1.4086    2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430   -2.9575    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 21 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 30 35  1  0
 35 36  1  1
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 24 15  1  0
 38 26  1  0
 24 18  1  0
 40 20  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  5 45  1  6
  6 46  1  0
  6 47  1  0
  7 48  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
 12 52  1  0
 13 53  1  1
 14 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  6
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 19 62  1  0
 19 63  1  0
 19 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  6
 33 80  1  0
 33 81  1  0
 33 82  1  0
 36 83  1  0
 36 84  1  0
 36 85  1  0
 37 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  6
 39 90  1  0
 39 91  1  0
 40 92  1  1
 41 93  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E,5S,6S)-5-(Acetyloxy)-6-[(2S,5S,7R,9R,11R,14R,15R)-5-(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoate	Generator

Chemical Formula

C₃₄H₅₂O₇

Average Mass

572.7830 Da

Monoisotopic Mass

572.37130 Da

IUPAC Name

(2E,5S,6S)-5-(acetyloxy)-6-[(2S,5S,7R,9R,11R,14R,15R)-5-(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

Traditional Name

(2E,5S,6S)-5-(acetyloxy)-6-[(2S,5S,7R,9R,11R,14R,15R)-5-(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

CAS Registry Number

Not Available

SMILES

C[C@H]([C@H](C\C=C(/C)C(O)=O)OC(C)=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1C[C@H]3O

InChI Identifier

InChI=1S/C34H52O7/c1-19(30(38)39)10-11-26(40-21(3)35)20(2)23-12-17-34(9)29-24(13-16-33(23,34)8)32(7)15-14-28(41-22(4)36)31(5,6)27(32)18-25(29)37/h10,20,23,25-28,37H,11-18H2,1-9H3,(H,38,39)/b19-10+/t20-,23+,25+,26-,27-,28-,32+,33+,34-/m0/s1

InChI Key

DFTRGMQOYOBJLB-FKGFWEJJSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ganoderma sp.	NPAtlas	28504879

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	5.86	ALOGPS
logP	5.24	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	4.56	ChemAxon
pKa (Strongest Basic)	-0.75	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	157.67 m³·mol⁻¹	ChemAxon
Polarizability	66.74 Å³	ChemAxon
Number of Rings	4	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

NPA022293

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438942

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132934330

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Isaka M, Chinthanom P, Sappan M, Supothina S, Vichai V, Danwisetkanjana K, Boonpratuang T, Hyde KD, Choeyklin R: Antitubercular Activity of Mycelium-Associated Ganoderma Lanostanoids. J Nat Prod. 2017 May 26;80(5):1361-1369. doi: 10.1021/acs.jnatprod.6b00973. Epub 2017 May 15. [PubMed:28504879 ]

Showing NP-Card for (22S,24E)-3β,22-diacetoxy-7α-hydroxylanosta-8,24-dien-26-oic acid (NP0016575)

MOL for NP0016575 ((22S,24E)-3β,22-diacetoxy-7α-hydroxylanosta-8,24-dien-26-oic acid)

3D MOL for NP0016575 ((22S,24E)-3β,22-diacetoxy-7α-hydroxylanosta-8,24-dien-26-oic acid)

3D SDF for NP0016575 ((22S,24E)-3β,22-diacetoxy-7α-hydroxylanosta-8,24-dien-26-oic acid)

3D-SDF for NP0016575 ((22S,24E)-3β,22-diacetoxy-7α-hydroxylanosta-8,24-dien-26-oic acid)

PDB for NP0016575 ((22S,24E)-3β,22-diacetoxy-7α-hydroxylanosta-8,24-dien-26-oic acid)

3D PDB for NP0016575 ((22S,24E)-3β,22-diacetoxy-7α-hydroxylanosta-8,24-dien-26-oic acid)

SMILES for NP0016575 ((22S,24E)-3β,22-diacetoxy-7α-hydroxylanosta-8,24-dien-26-oic acid)

INCHI for NP0016575 ((22S,24E)-3β,22-diacetoxy-7α-hydroxylanosta-8,24-dien-26-oic acid)

Structure for NP0016575 ((22S,24E)-3β,22-diacetoxy-7α-hydroxylanosta-8,24-dien-26-oic acid)

3D Structure for NP0016575 ((22S,24E)-3β,22-diacetoxy-7α-hydroxylanosta-8,24-dien-26-oic acid)