NP-MRD: Showing NP-Card for Clavaric acid (NP0023884)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-01-06 08:54:49 UTC

Updated at

2021-07-15 17:42:57 UTC

NP-MRD ID

NP0023884

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Clavaric acid

Provided By

NPAtlas

Description

Clavaric acid is also known as clavarate. Clavaric acid is found in Clavariadelphus truncatus. It was first documented in 1998 (PMID: 9868169). Based on a literature review very few articles have been published on Clavaric acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108213D          

102105  0  0  0  0            999 V2000
   -4.6708   -1.8298   -0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6521   -0.4337   -0.2492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8663    0.3106   -0.7531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1516   -0.3304   -0.2909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3431    0.4482   -0.8005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3784    0.5076   -2.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6463   -0.1192   -0.3156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9434   -1.4819   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7048   -0.1529    1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6567    0.7296   -0.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255    0.3580   -0.6460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6025    1.7539   -0.0385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2847    2.1497    0.5690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3287    1.2106   -0.0623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9989    1.6484   -1.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1380    0.8813    0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751   -0.0099    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378   -0.8958   -0.8289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3424   -1.0863   -0.8159 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1451   -0.1009   -0.0591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2884   -0.5774    1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919   -0.1428    0.6756 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1581   -1.3734    1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514   -0.2459   -0.5529 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4129   -0.2617   -0.1718 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2657   -0.4410   -1.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1550   -1.5062   -1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1474   -2.2901   -0.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0962   -1.7624   -2.4041 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4247   -1.0847   -2.2213 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3462    0.3970   -2.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2352   -1.4169   -3.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1270   -1.6300   -0.9931 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4360   -0.9918   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5501    0.2583   -0.7445 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5715   -1.7656   -0.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821    1.0707    0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4982    1.8121    0.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691    1.3266    1.7154 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0781    2.7995    2.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4408    0.5234    2.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    1.1325    1.4103 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5269    1.3263    2.5885 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1042    1.4874    2.0833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4917   -1.9154   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9358   -2.5829    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7605   -2.0814   -1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7725   -0.4305    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8874    0.2392   -1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8290    1.3883   -0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1899   -0.4535    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2257   -1.3398   -0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2901    1.5110   -0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9232   -0.2132   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0683   -2.1123   -1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5704   -2.0085   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5639   -1.3693   -1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2913   -1.0860    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0900    0.7266    1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7532    0.0459    1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3834    0.7086   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833    0.4088   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3520    1.7311    0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8698    2.4394   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0395    3.2123    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046    2.1369    1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114    0.9661   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948    1.8493   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4921    2.6368   -1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   -1.9248   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5288   -0.4979   -1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006   -2.1044   -0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455   -1.1794   -1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223   -0.9223    1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    0.1855    2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782   -1.4423    1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119   -2.1243    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526   -1.8849    1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567   -1.1718    2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628   -1.1873   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444    0.6695   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345   -1.0715    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6186   -1.4769   -3.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723   -2.8523   -2.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2728    0.8219   -2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5258    0.8382   -2.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3073    0.7628   -1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5174   -0.6101   -3.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1973   -2.7291   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4942   -1.4717   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0812   -2.1209   -1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9451    2.9747    3.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1410    3.0510    1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952    3.4399    1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744   -0.4958    2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8142    0.4264    3.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3854    1.0429    3.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525    1.9620    0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207    0.4959    3.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499    2.2452    3.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300    1.1430    2.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852    2.6005    2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  6  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  2  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  1  0  0  0
 17 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  6  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 25 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 20 11  1  0  0  0  0
 42 22  1  0  0  0  0
 20 14  1  0  0  0  0
 44 16  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  2 48  1  1  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5 53  1  1  0  0  0
  6 54  1  0  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
  9 58  1  0  0  0  0
  9 59  1  0  0  0  0
  9 60  1  0  0  0  0
 10 61  1  0  0  0  0
 11 62  1  6  0  0  0
 12 63  1  0  0  0  0
 12 64  1  0  0  0  0
 13 65  1  0  0  0  0
 13 66  1  0  0  0  0
 15 67  1  0  0  0  0
 15 68  1  0  0  0  0
 15 69  1  0  0  0  0
 18 70  1  0  0  0  0
 18 71  1  0  0  0  0
 19 72  1  0  0  0  0
 19 73  1  0  0  0  0
 21 74  1  0  0  0  0
 21 75  1  0  0  0  0
 21 76  1  0  0  0  0
 23 77  1  0  0  0  0
 23 78  1  0  0  0  0
 23 79  1  0  0  0  0
 24 80  1  0  0  0  0
 24 81  1  0  0  0  0
 25 82  1  1  0  0  0
 29 83  1  0  0  0  0
 29 84  1  0  0  0  0
 31 85  1  0  0  0  0
 31 86  1  0  0  0  0
 31 87  1  0  0  0  0
 32 88  1  0  0  0  0
 33 89  1  0  0  0  0
 33 90  1  0  0  0  0
 36 91  1  0  0  0  0
 40 92  1  0  0  0  0
 40 93  1  0  0  0  0
 40 94  1  0  0  0  0
 41 95  1  0  0  0  0
 41 96  1  0  0  0  0
 41 97  1  0  0  0  0
 42 98  1  6  0  0  0
 43 99  1  0  0  0  0
 43100  1  0  0  0  0
 44101  1  0  0  0  0
 44102  1  0  0  0  0
M  END

     RDKit          3D

102105  0  0  0  0  0  0  0  0999 V2000
   -4.6708   -1.8298   -0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6521   -0.4337   -0.2492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8663    0.3106   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1516   -0.3304   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3431    0.4482   -0.8005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3784    0.5076   -2.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6463   -0.1192   -0.3156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9434   -1.4819   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7048   -0.1529    1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6567    0.7296   -0.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255    0.3580   -0.6460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6025    1.7539   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847    2.1497    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287    1.2106   -0.0623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9989    1.6484   -1.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1380    0.8813    0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751   -0.0099    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378   -0.8958   -0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424   -1.0863   -0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451   -0.1009   -0.0591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2884   -0.5774    1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919   -0.1428    0.6756 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1581   -1.3734    1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514   -0.2459   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4129   -0.2617   -0.1718 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2657   -0.4410   -1.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1550   -1.5062   -1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1474   -2.2901   -0.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0962   -1.7624   -2.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4247   -1.0847   -2.2213 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3462    0.3970   -2.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2352   -1.4169   -3.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1270   -1.6300   -0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4360   -0.9918   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5501    0.2583   -0.7445 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5715   -1.7656   -0.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821    1.0707    0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4982    1.8121    0.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691    1.3266    1.7154 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0781    2.7995    2.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4408    0.5234    2.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    1.1325    1.4103 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5269    1.3263    2.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    1.4874    2.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4917   -1.9154   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9358   -2.5829    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7605   -2.0814   -1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7725   -0.4305    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8874    0.2392   -1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8290    1.3883   -0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1899   -0.4535    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2257   -1.3398   -0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2901    1.5110   -0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9232   -0.2132   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0683   -2.1123   -1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5704   -2.0085   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5639   -1.3693   -1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2913   -1.0860    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0900    0.7266    1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7532    0.0459    1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3834    0.7086   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833    0.4088   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3520    1.7311    0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8698    2.4394   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0395    3.2123    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046    2.1369    1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114    0.9661   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948    1.8493   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4921    2.6368   -1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   -1.9248   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5288   -0.4979   -1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006   -2.1044   -0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455   -1.1794   -1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223   -0.9223    1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    0.1855    2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782   -1.4423    1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119   -2.1243    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526   -1.8849    1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567   -1.1718    2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628   -1.1873   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444    0.6695   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345   -1.0715    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6186   -1.4769   -3.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723   -2.8523   -2.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2728    0.8219   -2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5258    0.8382   -2.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3073    0.7628   -1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5174   -0.6101   -3.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1973   -2.7291   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4942   -1.4717   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0812   -2.1209   -1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9451    2.9747    3.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1410    3.0510    1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952    3.4399    1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744   -0.4958    2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8142    0.4264    3.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3854    1.0429    3.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525    1.9620    0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207    0.4959    3.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499    2.2452    3.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300    1.1430    2.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852    2.6005    2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  6
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 17 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  6
 30 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 25 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  1
 39 41  1  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
 20 11  1  0
 42 22  1  0
 20 14  1  0
 44 16  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  1
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  1
  6 54  1  0
  8 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 11 62  1  6
 12 63  1  0
 12 64  1  0
 13 65  1  0
 13 66  1  0
 15 67  1  0
 15 68  1  0
 15 69  1  0
 18 70  1  0
 18 71  1  0
 19 72  1  0
 19 73  1  0
 21 74  1  0
 21 75  1  0
 21 76  1  0
 23 77  1  0
 23 78  1  0
 23 79  1  0
 24 80  1  0
 24 81  1  0
 25 82  1  1
 29 83  1  0
 29 84  1  0
 31 85  1  0
 31 86  1  0
 31 87  1  0
 32 88  1  0
 33 89  1  0
 33 90  1  0
 36 91  1  0
 40 92  1  0
 40 93  1  0
 40 94  1  0
 41 95  1  0
 41 96  1  0
 41 97  1  0
 42 98  1  6
 43 99  1  0
 43100  1  0
 44101  1  0
 44102  1  0
M  END


  Mrv1652307042108213D          

102105  0  0  0  0            999 V2000
   -4.6708   -1.8298   -0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6521   -0.4337   -0.2492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8663    0.3106   -0.7531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1516   -0.3304   -0.2909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3431    0.4482   -0.8005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3784    0.5076   -2.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6463   -0.1192   -0.3156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9434   -1.4819   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7048   -0.1529    1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6567    0.7296   -0.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255    0.3580   -0.6460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6025    1.7539   -0.0385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2847    2.1497    0.5690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3287    1.2106   -0.0623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9989    1.6484   -1.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1380    0.8813    0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751   -0.0099    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378   -0.8958   -0.8289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3424   -1.0863   -0.8159 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1451   -0.1009   -0.0591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2884   -0.5774    1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919   -0.1428    0.6756 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1581   -1.3734    1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514   -0.2459   -0.5529 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4129   -0.2617   -0.1718 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2657   -0.4410   -1.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1550   -1.5062   -1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1474   -2.2901   -0.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0962   -1.7624   -2.4041 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4247   -1.0847   -2.2213 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3462    0.3970   -2.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2352   -1.4169   -3.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1270   -1.6300   -0.9931 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4360   -0.9918   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5501    0.2583   -0.7445 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5715   -1.7656   -0.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821    1.0707    0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4982    1.8121    0.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691    1.3266    1.7154 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0781    2.7995    2.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4408    0.5234    2.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    1.1325    1.4103 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5269    1.3263    2.5885 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1042    1.4874    2.0833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4917   -1.9154   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9358   -2.5829    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7605   -2.0814   -1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7725   -0.4305    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8874    0.2392   -1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8290    1.3883   -0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1899   -0.4535    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2257   -1.3398   -0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2901    1.5110   -0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9232   -0.2132   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0683   -2.1123   -1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5704   -2.0085   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5639   -1.3693   -1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2913   -1.0860    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0900    0.7266    1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7532    0.0459    1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3834    0.7086   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833    0.4088   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3520    1.7311    0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8698    2.4394   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0395    3.2123    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046    2.1369    1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114    0.9661   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948    1.8493   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4921    2.6368   -1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   -1.9248   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5288   -0.4979   -1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006   -2.1044   -0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455   -1.1794   -1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223   -0.9223    1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    0.1855    2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782   -1.4423    1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119   -2.1243    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526   -1.8849    1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567   -1.1718    2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628   -1.1873   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444    0.6695   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345   -1.0715    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6186   -1.4769   -3.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723   -2.8523   -2.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2728    0.8219   -2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5258    0.8382   -2.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3073    0.7628   -1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5174   -0.6101   -3.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1973   -2.7291   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4942   -1.4717   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0812   -2.1209   -1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9451    2.9747    3.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1410    3.0510    1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952    3.4399    1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744   -0.4958    2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8142    0.4264    3.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3854    1.0429    3.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525    1.9620    0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207    0.4959    3.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499    2.2452    3.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300    1.1430    2.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852    2.6005    2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  6  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  2  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  1  0  0  0
 17 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  6  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 25 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 20 11  1  0  0  0  0
 42 22  1  0  0  0  0
 20 14  1  0  0  0  0
 44 16  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  2 48  1  1  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5 53  1  1  0  0  0
  6 54  1  0  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
  9 58  1  0  0  0  0
  9 59  1  0  0  0  0
  9 60  1  0  0  0  0
 10 61  1  0  0  0  0
 11 62  1  6  0  0  0
 12 63  1  0  0  0  0
 12 64  1  0  0  0  0
 13 65  1  0  0  0  0
 13 66  1  0  0  0  0
 15 67  1  0  0  0  0
 15 68  1  0  0  0  0
 15 69  1  0  0  0  0
 18 70  1  0  0  0  0
 18 71  1  0  0  0  0
 19 72  1  0  0  0  0
 19 73  1  0  0  0  0
 21 74  1  0  0  0  0
 21 75  1  0  0  0  0
 21 76  1  0  0  0  0
 23 77  1  0  0  0  0
 23 78  1  0  0  0  0
 23 79  1  0  0  0  0
 24 80  1  0  0  0  0
 24 81  1  0  0  0  0
 25 82  1  1  0  0  0
 29 83  1  0  0  0  0
 29 84  1  0  0  0  0
 31 85  1  0  0  0  0
 31 86  1  0  0  0  0
 31 87  1  0  0  0  0
 32 88  1  0  0  0  0
 33 89  1  0  0  0  0
 33 90  1  0  0  0  0
 36 91  1  0  0  0  0
 40 92  1  0  0  0  0
 40 93  1  0  0  0  0
 40 94  1  0  0  0  0
 41 95  1  0  0  0  0
 41 96  1  0  0  0  0
 41 97  1  0  0  0  0
 42 98  1  6  0  0  0
 43 99  1  0  0  0  0
 43100  1  0  0  0  0
 44101  1  0  0  0  0
 44102  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023884

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C(=O)O[C@@]1([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])C3=C(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O8/c1-21(10-13-27(37)32(4,5)42)22-14-16-36(9)24-11-12-26-31(2,3)30(41)25(44-29(40)20-33(6,43)19-28(38)39)18-34(26,7)23(24)15-17-35(22,36)8/h21-22,25-27,37,42-43H,10-20H2,1-9H3,(H,38,39)/t21-,22-,25-,26+,27-,33-,34-,35-,36+/m1/s1

> <INCHI_KEY>
FNHDSKHVYPYDAZ-VCICWZRISA-N

> <FORMULA>
C36H58O8

> <MOLECULAR_WEIGHT>
618.852

> <EXACT_MASS>
618.413168828

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
71.82374443084501

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-5-{[(2S,4R,7R,11R,14R,15R)-14-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

> <ALOGPS_LOGP>
5.27

> <JCHEM_LOGP>
5.174925378999998

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.803372982296885

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7111378784719826

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0084065816886323

> <JCHEM_POLAR_SURFACE_AREA>
141.36

> <JCHEM_REFRACTIVITY>
168.20770000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-5-{[(2S,4R,7R,11R,14R,15R)-14-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

102105  0  0  0  0  0  0  0  0999 V2000
   -4.6708   -1.8298   -0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6521   -0.4337   -0.2492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8663    0.3106   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1516   -0.3304   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3431    0.4482   -0.8005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3784    0.5076   -2.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6463   -0.1192   -0.3156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9434   -1.4819   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7048   -0.1529    1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6567    0.7296   -0.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255    0.3580   -0.6460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6025    1.7539   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847    2.1497    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287    1.2106   -0.0623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9989    1.6484   -1.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1380    0.8813    0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751   -0.0099    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378   -0.8958   -0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424   -1.0863   -0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451   -0.1009   -0.0591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2884   -0.5774    1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919   -0.1428    0.6756 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1581   -1.3734    1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514   -0.2459   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4129   -0.2617   -0.1718 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2657   -0.4410   -1.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1550   -1.5062   -1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1474   -2.2901   -0.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0962   -1.7624   -2.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4247   -1.0847   -2.2213 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3462    0.3970   -2.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2352   -1.4169   -3.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1270   -1.6300   -0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4360   -0.9918   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5501    0.2583   -0.7445 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5715   -1.7656   -0.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821    1.0707    0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4982    1.8121    0.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691    1.3266    1.7154 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0781    2.7995    2.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4408    0.5234    2.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    1.1325    1.4103 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5269    1.3263    2.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    1.4874    2.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4917   -1.9154   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9358   -2.5829    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7605   -2.0814   -1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7725   -0.4305    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8874    0.2392   -1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8290    1.3883   -0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1899   -0.4535    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2257   -1.3398   -0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2901    1.5110   -0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9232   -0.2132   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0683   -2.1123   -1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5704   -2.0085   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5639   -1.3693   -1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2913   -1.0860    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0900    0.7266    1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7532    0.0459    1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3834    0.7086   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833    0.4088   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3520    1.7311    0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8698    2.4394   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0395    3.2123    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046    2.1369    1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114    0.9661   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948    1.8493   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4921    2.6368   -1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   -1.9248   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5288   -0.4979   -1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006   -2.1044   -0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455   -1.1794   -1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223   -0.9223    1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    0.1855    2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782   -1.4423    1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119   -2.1243    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526   -1.8849    1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567   -1.1718    2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628   -1.1873   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444    0.6695   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345   -1.0715    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6186   -1.4769   -3.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723   -2.8523   -2.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2728    0.8219   -2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5258    0.8382   -2.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3073    0.7628   -1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5174   -0.6101   -3.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1973   -2.7291   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4942   -1.4717   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0812   -2.1209   -1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9451    2.9747    3.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1410    3.0510    1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952    3.4399    1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744   -0.4958    2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8142    0.4264    3.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3854    1.0429    3.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525    1.9620    0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207    0.4959    3.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499    2.2452    3.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300    1.1430    2.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852    2.6005    2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  6
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 17 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  6
 30 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 25 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  1
 39 41  1  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
 20 11  1  0
 42 22  1  0
 20 14  1  0
 44 16  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  1
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  1
  6 54  1  0
  8 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 11 62  1  6
 12 63  1  0
 12 64  1  0
 13 65  1  0
 13 66  1  0
 15 67  1  0
 15 68  1  0
 15 69  1  0
 18 70  1  0
 18 71  1  0
 19 72  1  0
 19 73  1  0
 21 74  1  0
 21 75  1  0
 21 76  1  0
 23 77  1  0
 23 78  1  0
 23 79  1  0
 24 80  1  0
 24 81  1  0
 25 82  1  1
 29 83  1  0
 29 84  1  0
 31 85  1  0
 31 86  1  0
 31 87  1  0
 32 88  1  0
 33 89  1  0
 33 90  1  0
 36 91  1  0
 40 92  1  0
 40 93  1  0
 40 94  1  0
 41 95  1  0
 41 96  1  0
 41 97  1  0
 42 98  1  6
 43 99  1  0
 43100  1  0
 44101  1  0
 44102  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      -4.671  -1.830  -0.773  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.652  -0.434  -0.249  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.866   0.311  -0.753  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.152  -0.330  -0.291  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.343   0.448  -0.801  0.00  0.00           C+0
HETATM    6  O   UNK     0      -8.378   0.508  -2.189  0.00  0.00           O+0
HETATM    7  C   UNK     0      -9.646  -0.119  -0.316  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.943  -1.482  -0.879  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.705  -0.153   1.201  0.00  0.00           C+0
HETATM   10  O   UNK     0     -10.657   0.730  -0.755  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.426   0.358  -0.646  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.603   1.754  -0.039  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.285   2.150   0.569  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.329   1.211  -0.062  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.999   1.648  -1.442  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.138   0.881   0.777  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.675  -0.010   0.241  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.138  -0.896  -0.829  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.342  -1.086  -0.816  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.145  -0.101  -0.059  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.288  -0.577   1.366  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.092  -0.143   0.676  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.158  -1.373   1.538  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.951  -0.246  -0.553  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.413  -0.262  -0.172  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.266  -0.441  -1.266  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.155  -1.506  -1.302  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.147  -2.290  -0.329  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.096  -1.762  -2.404  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.425  -1.085  -2.221  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.346   0.397  -2.125  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.235  -1.417  -3.312  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.127  -1.630  -0.993  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.436  -0.992  -0.772  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.550   0.258  -0.745  0.00  0.00           O+0
HETATM   36  O   UNK     0      11.572  -1.766  -0.594  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.682   1.071   0.497  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.498   1.812   0.030  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.869   1.327   1.715  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.078   2.800   2.072  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.441   0.523   2.823  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.437   1.133   1.410  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.527   1.326   2.588  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.104   1.487   2.083  0.00  0.00           C+0
HETATM   45  H   UNK     0      -5.492  -1.915  -1.551  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.936  -2.583   0.003  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.761  -2.081  -1.319  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.773  -0.431   0.873  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.887   0.239  -1.883  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.829   1.388  -0.544  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.190  -0.454   0.813  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.226  -1.340  -0.724  0.00  0.00           H+0
HETATM   53  H   UNK     0      -8.290   1.511  -0.416  0.00  0.00           H+0
HETATM   54  H   UNK     0      -8.923  -0.213  -2.561  0.00  0.00           H+0
HETATM   55  H   UNK     0      -9.068  -2.112  -1.043  0.00  0.00           H+0
HETATM   56  H   UNK     0     -10.570  -2.009  -0.128  0.00  0.00           H+0
HETATM   57  H   UNK     0     -10.564  -1.369  -1.808  0.00  0.00           H+0
HETATM   58  H   UNK     0      -9.291  -1.086   1.637  0.00  0.00           H+0
HETATM   59  H   UNK     0      -9.090   0.727   1.548  0.00  0.00           H+0
HETATM   60  H   UNK     0     -10.753   0.046   1.496  0.00  0.00           H+0
HETATM   61  H   UNK     0     -11.383   0.709  -0.110  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.383   0.409  -1.732  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.352   1.731   0.785  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.870   2.439  -0.862  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.039   3.212   0.267  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.305   2.137   1.672  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.311   0.966  -2.238  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.095   1.849  -1.586  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.492   2.637  -1.696  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.603  -1.925  -0.728  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.529  -0.498  -1.787  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.601  -2.104  -0.381  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.646  -1.179  -1.902  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.322  -0.922   1.734  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.765   0.186   2.018  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.978  -1.442   1.361  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.812  -2.124   1.024  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.153  -1.885   1.630  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.457  -1.172   2.578  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.763  -1.187  -1.106  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.744   0.670  -1.169  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.535  -1.071   0.597  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.619  -1.477  -3.366  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.272  -2.852  -2.455  0.00  0.00           H+0
HETATM   85  H   UNK     0       9.273   0.822  -2.567  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.526   0.838  -2.740  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.307   0.763  -1.073  0.00  0.00           H+0
HETATM   88  H   UNK     0       9.517  -0.610  -3.826  0.00  0.00           H+0
HETATM   89  H   UNK     0       9.197  -2.729  -1.109  0.00  0.00           H+0
HETATM   90  H   UNK     0       8.494  -1.472  -0.086  0.00  0.00           H+0
HETATM   91  H   UNK     0      12.081  -2.121  -1.425  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.945   2.975   3.162  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.141   3.051   1.868  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.395   3.440   1.447  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.774  -0.496   2.539  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.814   0.426   3.721  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.385   1.043   3.171  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.152   1.962   0.695  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.521   0.496   3.308  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.850   2.245   3.135  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.630   1.143   2.866  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.085   2.600   2.018  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3   11   48                                             
CONECT    3    2    4   49   50                                             
CONECT    4    3    5   51   52                                             
CONECT    5    4    6    7   53                                             
CONECT    6    5   54                                                       
CONECT    7    5    8    9   10                                             
CONECT    8    7   55   56   57                                             
CONECT    9    7   58   59   60                                             
CONECT   10    7   61                                                       
CONECT   11    2   12   20   62                                             
CONECT   12   11   13   63   64                                             
CONECT   13   12   14   65   66                                             
CONECT   14   13   15   16   20                                             
CONECT   15   14   67   68   69                                             
CONECT   16   14   17   44                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   70   71                                             
CONECT   19   18   20   72   73                                             
CONECT   20   19   21   11   14                                             
CONECT   21   20   74   75   76                                             
CONECT   22   17   23   24   42                                             
CONECT   23   22   77   78   79                                             
CONECT   24   22   25   80   81                                             
CONECT   25   24   26   37   82                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   83   84                                             
CONECT   30   29   31   32   33                                             
CONECT   31   30   85   86   87                                             
CONECT   32   30   88                                                       
CONECT   33   30   34   89   90                                             
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   91                                                       
CONECT   37   25   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41   42                                             
CONECT   40   39   92   93   94                                             
CONECT   41   39   95   96   97                                             
CONECT   42   39   43   22   98                                             
CONECT   43   42   44   99  100                                             
CONECT   44   43   16  101  102                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58    9                                                            
CONECT   59    9                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   13                                                            
CONECT   67   15                                                            
CONECT   68   15                                                            
CONECT   69   15                                                            
CONECT   70   18                                                            
CONECT   71   18                                                            
CONECT   72   19                                                            
CONECT   73   19                                                            
CONECT   74   21                                                            
CONECT   75   21                                                            
CONECT   76   21                                                            
CONECT   77   23                                                            
CONECT   78   23                                                            
CONECT   79   23                                                            
CONECT   80   24                                                            
CONECT   81   24                                                            
CONECT   82   25                                                            
CONECT   83   29                                                            
CONECT   84   29                                                            
CONECT   85   31                                                            
CONECT   86   31                                                            
CONECT   87   31                                                            
CONECT   88   32                                                            
CONECT   89   33                                                            
CONECT   90   33                                                            
CONECT   91   36                                                            
CONECT   92   40                                                            
CONECT   93   40                                                            
CONECT   94   40                                                            
CONECT   95   41                                                            
CONECT   96   41                                                            
CONECT   97   41                                                            
CONECT   98   42                                                            
CONECT   99   43                                                            
CONECT  100   43                                                            
CONECT  101   44                                                            
CONECT  102   44                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  210    0
END

RDKit          3D

102105  0  0  0  0  0  0  0  0999 V2000
   -4.6708   -1.8298   -0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6521   -0.4337   -0.2492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8663    0.3106   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1516   -0.3304   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3431    0.4482   -0.8005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3784    0.5076   -2.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6463   -0.1192   -0.3156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9434   -1.4819   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7048   -0.1529    1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6567    0.7296   -0.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255    0.3580   -0.6460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6025    1.7539   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847    2.1497    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287    1.2106   -0.0623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9989    1.6484   -1.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1380    0.8813    0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751   -0.0099    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378   -0.8958   -0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424   -1.0863   -0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451   -0.1009   -0.0591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2884   -0.5774    1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919   -0.1428    0.6756 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1581   -1.3734    1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514   -0.2459   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4129   -0.2617   -0.1718 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2657   -0.4410   -1.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1550   -1.5062   -1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1474   -2.2901   -0.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0962   -1.7624   -2.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4247   -1.0847   -2.2213 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3462    0.3970   -2.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2352   -1.4169   -3.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1270   -1.6300   -0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4360   -0.9918   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5501    0.2583   -0.7445 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5715   -1.7656   -0.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821    1.0707    0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4982    1.8121    0.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691    1.3266    1.7154 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0781    2.7995    2.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4408    0.5234    2.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    1.1325    1.4103 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5269    1.3263    2.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    1.4874    2.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4917   -1.9154   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9358   -2.5829    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7605   -2.0814   -1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7725   -0.4305    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8874    0.2392   -1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8290    1.3883   -0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1899   -0.4535    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2257   -1.3398   -0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2901    1.5110   -0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9232   -0.2132   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0683   -2.1123   -1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5704   -2.0085   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5639   -1.3693   -1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2913   -1.0860    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0900    0.7266    1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7532    0.0459    1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3834    0.7086   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833    0.4088   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3520    1.7311    0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8698    2.4394   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0395    3.2123    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046    2.1369    1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114    0.9661   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948    1.8493   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4921    2.6368   -1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   -1.9248   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5288   -0.4979   -1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006   -2.1044   -0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455   -1.1794   -1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223   -0.9223    1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    0.1855    2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782   -1.4423    1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119   -2.1243    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526   -1.8849    1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567   -1.1718    2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628   -1.1873   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444    0.6695   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345   -1.0715    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6186   -1.4769   -3.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723   -2.8523   -2.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2728    0.8219   -2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5258    0.8382   -2.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3073    0.7628   -1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5174   -0.6101   -3.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1973   -2.7291   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4942   -1.4717   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0812   -2.1209   -1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9451    2.9747    3.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1410    3.0510    1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952    3.4399    1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744   -0.4958    2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8142    0.4264    3.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3854    1.0429    3.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525    1.9620    0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207    0.4959    3.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499    2.2452    3.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300    1.1430    2.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852    2.6005    2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  6
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 17 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  6
 30 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 25 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  1
 39 41  1  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
 20 11  1  0
 42 22  1  0
 20 14  1  0
 44 16  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  1
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  1
  6 54  1  0
  8 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 11 62  1  6
 12 63  1  0
 12 64  1  0
 13 65  1  0
 13 66  1  0
 15 67  1  0
 15 68  1  0
 15 69  1  0
 18 70  1  0
 18 71  1  0
 19 72  1  0
 19 73  1  0
 21 74  1  0
 21 75  1  0
 21 76  1  0
 23 77  1  0
 23 78  1  0
 23 79  1  0
 24 80  1  0
 24 81  1  0
 25 82  1  1
 29 83  1  0
 29 84  1  0
 31 85  1  0
 31 86  1  0
 31 87  1  0
 32 88  1  0
 33 89  1  0
 33 90  1  0
 36 91  1  0
 40 92  1  0
 40 93  1  0
 40 94  1  0
 41 95  1  0
 41 96  1  0
 41 97  1  0
 42 98  1  6
 43 99  1  0
 43100  1  0
 44101  1  0
 44102  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Clavarate	Generator
24,25-Dihydroxy-2-(3-hydroxy-3-methylglutaryl)lanostan-3-one	MeSH
5-{[(2S,4R,7R,11R,14R,15R)-14-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoate	Generator

Chemical Formula

C₃₆H₅₈O₈

Average Mass

618.8520 Da

Monoisotopic Mass

618.41317 Da

IUPAC Name

(3R)-5-{[(2S,4R,7R,11R,14R,15R)-14-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@@H](OC(=O)CC(C)(O)CC(O)=O)C(=O)C(C)(C)[C@@H]1CC3

InChI Identifier

InChI=1S/C36H58O8/c1-21(10-13-27(37)32(4,5)42)22-14-16-36(9)24-11-12-26-31(2,3)30(41)25(44-29(40)20-33(6,43)19-28(38)39)18-34(26,7)23(24)15-17-35(22,36)8/h21-22,25-27,37,42-43H,10-20H2,1-9H3,(H,38,39)/t21-,22-,25-,26+,27?,33?,34-,35-,36+/m1/s1

InChI Key

FNHDSKHVYPYDAZ-VCICWZRISA-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
Clavariadelphus truncatus	NPAtlas	9868169

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	5.27	ALOGPS
logP	5.17	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	3.71	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	168.21 m³·mol⁻¹	ChemAxon
Polarizability	71.82 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

NPA011462

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5293553

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Clavaric acid

METLIN ID

Not Available

PubChem Compound

6918349

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jayasuriya H, Silverman KC, Zink DL, Jenkins RG, Sanchez M, Pelaez F, Vilella D, Lingham RB, Singh SB: Clavaric acid: a triterpenoid inhibitor of farnesyl-protein transferase from Clavariadelphus truncatus. J Nat Prod. 1998 Dec;61(12):1568-70. doi: 10.1021/np980200c. [PubMed:9868169 ]

Showing NP-Card for Clavaric acid (NP0023884)

MOL for NP0023884 (Clavaric acid)

3D MOL for NP0023884 (Clavaric acid)

3D SDF for NP0023884 (Clavaric acid)

3D-SDF for NP0023884 (Clavaric acid)

PDB for NP0023884 (Clavaric acid)

3D PDB for NP0023884 (Clavaric acid)

SMILES for NP0023884 (Clavaric acid)

INCHI for NP0023884 (Clavaric acid)

Structure for NP0023884 (Clavaric acid)

3D Structure for NP0023884 (Clavaric acid)