NP-MRD: Showing NP-Card for Disydonol B (NP0010546)

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Record Information

Version

2.0

Created at

2021-01-05 20:01:42 UTC

Updated at

2021-07-15 17:06:24 UTC

NP-MRD ID

NP0010546

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Disydonol B

Provided By

NPAtlas

Description

Disydonol B belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Disydonol B is found in Aspergillus sp. and Xestospongia testudinaria. Based on a literature review very few articles have been published on Disydonol B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121333D          

 81 82  0  0  0  0            999 V2000
    1.6379    1.5622    3.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    1.7208    2.6551 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7844    2.7198    3.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    0.4549    2.4955 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9048   -0.6905    1.8667 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4614   -0.4446    0.4466 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7950   -1.7240   -0.1512 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6030   -2.1218    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766   -2.7311    0.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585   -1.6437   -1.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092   -2.3642   -2.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695   -2.2696   -3.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140   -1.4624   -4.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7377   -1.3946   -5.8106 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0154   -2.4149   -6.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974   -0.7597   -3.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257   -0.8586   -2.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767   -0.0995   -2.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969   -0.5849   -1.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192   -1.9427   -1.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338   -2.5387   -1.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218   -4.0179   -1.7073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7245   -4.6287   -2.2741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6624   -1.7321   -1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4601   -0.3413   -1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558    0.2493   -1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587    1.6815   -1.2840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3260    2.4697   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256    2.0217   -2.6388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207    2.2085   -0.3864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0974    1.9100    1.0676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3222    2.4212    1.7463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3266    2.0793    3.2379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2874    0.6107    3.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6730    2.5880    3.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289    1.2816    4.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885    0.8974    3.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1739    2.5825    3.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240    2.1464    1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3993    3.7344    3.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451    2.4725    4.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8181    2.6474    2.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955    0.6967    1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0376    0.1698    3.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477   -0.9061    2.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5047   -1.6067    2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -0.2280   -0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573    0.3171    0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686   -1.3803    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538   -2.4371    1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2158   -3.0886    0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694   -2.3634    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443   -3.0248   -1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9892   -2.8543   -3.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.4632   -5.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077   -0.4247   -6.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468   -3.0054   -5.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730   -0.1114   -4.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892   -2.5829   -2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7685   -4.2887   -2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986   -4.3845   -0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169   -4.1966   -3.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6174   -2.1961   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3632    0.1689   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1931    1.9838   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432    3.4582   -0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7018    2.8364   -2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856    1.8281   -3.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    1.9637   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427    3.3422   -0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292    2.4088    1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516    0.8172    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2041    1.9397    1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186    3.5120    1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087    2.5759    3.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035    0.1706    3.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766    0.0985    2.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480    0.4269    4.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7312    3.6945    3.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145    2.2554    4.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4643    2.1846    3.0885 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
  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  1  0  0  0  0
  7  9  1  1  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 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  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  6  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 17 10  1  0  0  0  0
 26 19  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  6  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  9 52  1  0  0  0  0
 11 53  1  0  0  0  0
 12 54  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 15 57  1  0  0  0  0
 16 58  1  0  0  0  0
 20 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 75  1  1  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
M  END

     RDKit          3D

 81 82  0  0  0  0  0  0  0  0999 V2000
    1.6379    1.5622    3.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    1.7208    2.6551 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7844    2.7198    3.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    0.4549    2.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048   -0.6905    1.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4614   -0.4446    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950   -1.7240   -0.1512 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6030   -2.1218    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766   -2.7311    0.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585   -1.6437   -1.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092   -2.3642   -2.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695   -2.2696   -3.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140   -1.4624   -4.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7377   -1.3946   -5.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154   -2.4149   -6.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974   -0.7597   -3.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257   -0.8586   -2.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767   -0.0995   -2.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969   -0.5849   -1.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192   -1.9427   -1.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338   -2.5387   -1.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218   -4.0179   -1.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -4.6287   -2.2741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6624   -1.7321   -1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4601   -0.3413   -1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558    0.2493   -1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587    1.6815   -1.2840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3260    2.4697   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256    2.0217   -2.6388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207    2.2085   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    1.9100    1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222    2.4212    1.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3266    2.0793    3.2379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2874    0.6107    3.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6730    2.5880    3.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289    1.2816    4.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885    0.8974    3.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1739    2.5825    3.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240    2.1464    1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3993    3.7344    3.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451    2.4725    4.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8181    2.6474    2.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955    0.6967    1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0376    0.1698    3.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477   -0.9061    2.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5047   -1.6067    2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -0.2280   -0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573    0.3171    0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686   -1.3803    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538   -2.4371    1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2158   -3.0886    0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694   -2.3634    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443   -3.0248   -1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9892   -2.8543   -3.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.4632   -5.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077   -0.4247   -6.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468   -3.0054   -5.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730   -0.1114   -4.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892   -2.5829   -2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7685   -4.2887   -2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986   -4.3845   -0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169   -4.1966   -3.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6174   -2.1961   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3632    0.1689   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1931    1.9838   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432    3.4582   -0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7018    2.8364   -2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856    1.8281   -3.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    1.9637   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427    3.3422   -0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292    2.4088    1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516    0.8172    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2041    1.9397    1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186    3.5120    1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087    2.5759    3.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035    0.1706    3.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766    0.0985    2.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480    0.4269    4.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7312    3.6945    3.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145    2.2554    4.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4643    2.1846    3.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  1
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  6
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 17 10  1  0
 26 19  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  6
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  8 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
 11 53  1  0
 12 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 16 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 28 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  1
 34 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
 35 80  1  0
 35 81  1  0
M  END


  Mrv1652307012121333D          

 81 82  0  0  0  0            999 V2000
    1.6379    1.5622    3.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    1.7208    2.6551 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7844    2.7198    3.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    0.4549    2.4955 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9048   -0.6905    1.8667 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4614   -0.4446    0.4466 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7950   -1.7240   -0.1512 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6030   -2.1218    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766   -2.7311    0.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585   -1.6437   -1.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092   -2.3642   -2.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695   -2.2696   -3.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140   -1.4624   -4.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7377   -1.3946   -5.8106 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0154   -2.4149   -6.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974   -0.7597   -3.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257   -0.8586   -2.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767   -0.0995   -2.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969   -0.5849   -1.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192   -1.9427   -1.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338   -2.5387   -1.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218   -4.0179   -1.7073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7245   -4.6287   -2.2741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6624   -1.7321   -1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4601   -0.3413   -1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558    0.2493   -1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587    1.6815   -1.2840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3260    2.4697   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256    2.0217   -2.6388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207    2.2085   -0.3864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0974    1.9100    1.0676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3222    2.4212    1.7463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3266    2.0793    3.2379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2874    0.6107    3.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6730    2.5880    3.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289    1.2816    4.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885    0.8974    3.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1739    2.5825    3.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240    2.1464    1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3993    3.7344    3.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451    2.4725    4.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8181    2.6474    2.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955    0.6967    1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0376    0.1698    3.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477   -0.9061    2.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5047   -1.6067    2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -0.2280   -0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573    0.3171    0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686   -1.3803    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538   -2.4371    1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2158   -3.0886    0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694   -2.3634    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443   -3.0248   -1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9892   -2.8543   -3.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.4632   -5.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077   -0.4247   -6.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468   -3.0054   -5.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730   -0.1114   -4.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892   -2.5829   -2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7685   -4.2887   -2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986   -4.3845   -0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169   -4.1966   -3.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6174   -2.1961   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3632    0.1689   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1931    1.9838   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432    3.4582   -0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7018    2.8364   -2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856    1.8281   -3.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    1.9637   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427    3.3422   -0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292    2.4088    1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516    0.8172    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2041    1.9397    1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186    3.5120    1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087    2.5759    3.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035    0.1706    3.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766    0.0985    2.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480    0.4269    4.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7312    3.6945    3.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145    2.2554    4.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4643    2.1846    3.0885 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
  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  1  0  0  0  0
  7  9  1  1  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 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  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  6  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 17 10  1  0  0  0  0
 26 19  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  6  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  9 52  1  0  0  0  0
 11 53  1  0  0  0  0
 12 54  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 15 57  1  0  0  0  0
 16 58  1  0  0  0  0
 20 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 75  1  1  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010546

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C([H])C([H])=C(C(OC2=C([H])C(=C([H])C([H])=C2[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])=C1[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O5/c1-21(2)9-7-15-29(5,33)25-13-11-23(19-31)17-27(25)35-28-18-24(20-32)12-14-26(28)30(6,34)16-8-10-22(3)4/h11-14,17-18,21-22,31-34H,7-10,15-16,19-20H2,1-6H3/t29-,30+

> <INCHI_KEY>
YNILOTVTYNLFBA-RNPORBBMSA-N

> <FORMULA>
C30H46O5

> <MOLECULAR_WEIGHT>
486.693

> <EXACT_MASS>
486.334524581

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
56.69580007023778

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(2-{2-[(2R)-2-hydroxy-6-methylheptan-2-yl]-5-(hydroxymethyl)phenoxy}-4-(hydroxymethyl)phenyl)-6-methylheptan-2-ol

> <ALOGPS_LOGP>
5.37

> <JCHEM_LOGP>
6.0849322883333326

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.217148030235457

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.701202199046381

> <JCHEM_PKA_STRONGEST_BASIC>
-2.84741226889812

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
143.42760000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(2-{2-[(2R)-2-hydroxy-6-methylheptan-2-yl]-5-(hydroxymethyl)phenoxy}-4-(hydroxymethyl)phenyl)-6-methylheptan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 82  0  0  0  0  0  0  0  0999 V2000
    1.6379    1.5622    3.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    1.7208    2.6551 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7844    2.7198    3.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    0.4549    2.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048   -0.6905    1.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4614   -0.4446    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950   -1.7240   -0.1512 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6030   -2.1218    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766   -2.7311    0.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585   -1.6437   -1.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092   -2.3642   -2.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695   -2.2696   -3.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140   -1.4624   -4.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7377   -1.3946   -5.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154   -2.4149   -6.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974   -0.7597   -3.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257   -0.8586   -2.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767   -0.0995   -2.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969   -0.5849   -1.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192   -1.9427   -1.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338   -2.5387   -1.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218   -4.0179   -1.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -4.6287   -2.2741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6624   -1.7321   -1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4601   -0.3413   -1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558    0.2493   -1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587    1.6815   -1.2840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3260    2.4697   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256    2.0217   -2.6388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207    2.2085   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    1.9100    1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222    2.4212    1.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3266    2.0793    3.2379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2874    0.6107    3.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6730    2.5880    3.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289    1.2816    4.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885    0.8974    3.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1739    2.5825    3.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240    2.1464    1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3993    3.7344    3.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451    2.4725    4.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8181    2.6474    2.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955    0.6967    1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0376    0.1698    3.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477   -0.9061    2.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5047   -1.6067    2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -0.2280   -0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573    0.3171    0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686   -1.3803    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538   -2.4371    1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2158   -3.0886    0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694   -2.3634    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443   -3.0248   -1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9892   -2.8543   -3.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.4632   -5.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077   -0.4247   -6.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468   -3.0054   -5.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730   -0.1114   -4.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892   -2.5829   -2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7685   -4.2887   -2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986   -4.3845   -0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169   -4.1966   -3.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6174   -2.1961   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3632    0.1689   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1931    1.9838   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432    3.4582   -0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7018    2.8364   -2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856    1.8281   -3.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    1.9637   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427    3.3422   -0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292    2.4088    1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516    0.8172    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2041    1.9397    1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186    3.5120    1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087    2.5759    3.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035    0.1706    3.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766    0.0985    2.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480    0.4269    4.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7312    3.6945    3.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145    2.2554    4.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4643    2.1846    3.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  1
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  6
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 17 10  1  0
 26 19  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  6
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  8 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
 11 53  1  0
 12 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 16 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 28 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  1
 34 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
 35 80  1  0
 35 81  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       1.638   1.562   3.534  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.859   1.721   2.655  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.784   2.720   3.352  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.621   0.455   2.495  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.905  -0.691   1.867  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.461  -0.445   0.447  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.795  -1.724  -0.151  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.603  -2.122   0.595  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.777  -2.731   0.240  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.859  -1.644  -1.587  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.909  -2.364  -2.209  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.170  -2.270  -3.553  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.414  -1.462  -4.365  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.738  -1.395  -5.811  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.015  -2.415  -6.452  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.397  -0.760  -3.805  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.126  -0.859  -2.418  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.077  -0.100  -2.021  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.197  -0.585  -1.734  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.419  -1.943  -1.831  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.634  -2.539  -1.579  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.822  -4.018  -1.707  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.724  -4.629  -2.274  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.662  -1.732  -1.215  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.460  -0.341  -1.110  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.256   0.249  -1.360  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.059   1.682  -1.284  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.326   2.470  -1.163  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.626   2.022  -2.639  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.021   2.208  -0.386  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.097   1.910   1.068  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.322   2.421   1.746  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.327   2.079   3.238  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.287   0.611   3.486  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.673   2.588   3.763  0.00  0.00           C+0
HETATM   36  H   UNK     0       1.929   1.282   4.568  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.889   0.897   3.104  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.174   2.583   3.608  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.524   2.146   1.678  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.399   3.734   3.171  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.845   2.473   4.435  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.818   2.647   2.933  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.495   0.697   1.820  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.038   0.170   3.494  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.948  -0.906   2.435  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.505  -1.607   2.006  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.334  -0.228  -0.200  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.657   0.317   0.390  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.169  -1.380   0.802  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.954  -2.437   1.636  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.216  -3.089   0.190  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.669  -2.363   0.200  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.544  -3.025  -1.647  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.989  -2.854  -3.955  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.824  -1.463  -5.984  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.408  -0.425  -6.263  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.547  -3.005  -5.786  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.773  -0.111  -4.383  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.589  -2.583  -2.124  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.769  -4.289  -2.202  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.899  -4.385  -0.644  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.517  -4.197  -3.150  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.617  -2.196  -1.016  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.363   0.169  -0.811  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.193   1.984  -0.722  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.143   3.458  -0.635  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.702   2.836  -2.177  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.386   1.828  -3.246  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.026   1.964  -0.699  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.043   3.342  -0.523  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.229   2.409   1.618  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.952   0.817   1.195  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.204   1.940   1.287  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.419   3.512   1.602  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.509   2.576   3.788  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.304   0.171   3.646  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.877   0.099   2.689  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.848   0.427   4.454  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.731   3.695   3.681  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.814   2.255   4.818  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.464   2.185   3.088  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3    4   39                                             
CONECT    3    2   40   41   42                                             
CONECT    4    2    5   43   44                                             
CONECT    5    4    6   45   46                                             
CONECT    6    5    7   47   48                                             
CONECT    7    6    8    9   10                                             
CONECT    8    7   49   50   51                                             
CONECT    9    7   52                                                       
CONECT   10    7   11   17                                                  
CONECT   11   10   12   53                                                  
CONECT   12   11   13   54                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15   55   56                                             
CONECT   15   14   57                                                       
CONECT   16   13   17   58                                                  
CONECT   17   16   18   10                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21   59                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23   60   61                                             
CONECT   23   22   62                                                       
CONECT   24   21   25   63                                                  
CONECT   25   24   26   64                                                  
CONECT   26   25   27   19                                                  
CONECT   27   26   28   29   30                                             
CONECT   28   27   65   66   67                                             
CONECT   29   27   68                                                       
CONECT   30   27   31   69   70                                             
CONECT   31   30   32   71   72                                             
CONECT   32   31   33   73   74                                             
CONECT   33   32   34   35   75                                             
CONECT   34   33   76   77   78                                             
CONECT   35   33   79   80   81                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    6                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   20                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  164    0
END

RDKit          3D

81 82  0  0  0  0  0  0  0  0999 V2000
    1.6379    1.5622    3.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    1.7208    2.6551 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7844    2.7198    3.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    0.4549    2.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048   -0.6905    1.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4614   -0.4446    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950   -1.7240   -0.1512 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6030   -2.1218    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766   -2.7311    0.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585   -1.6437   -1.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092   -2.3642   -2.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695   -2.2696   -3.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140   -1.4624   -4.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7377   -1.3946   -5.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154   -2.4149   -6.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974   -0.7597   -3.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257   -0.8586   -2.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1969   -0.5849   -1.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192   -1.9427   -1.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6624   -1.7321   -1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2558    0.2493   -1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587    1.6815   -1.2840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3260    2.4697   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256    2.0217   -2.6388 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0974    1.9100    1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222    2.4212    1.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3266    2.0793    3.2379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2874    0.6107    3.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₄₆O₅

Average Mass

486.6930 Da

Monoisotopic Mass

486.33452 Da

IUPAC Name

(2S)-2-(2-{2-[(2R)-2-hydroxy-6-methylheptan-2-yl]-5-(hydroxymethyl)phenoxy}-4-(hydroxymethyl)phenyl)-6-methylheptan-2-ol

Traditional Name

(2S)-2-(2-{2-[(2R)-2-hydroxy-6-methylheptan-2-yl]-5-(hydroxymethyl)phenoxy}-4-(hydroxymethyl)phenyl)-6-methylheptan-2-ol

CAS Registry Number

Not Available

SMILES

CC(C)CCC[C@@](C)(O)C1=C(OC2=C(C=CC(CO)=C2)[C@@](C)(O)CCCC(C)C)C=C(CO)C=C1

InChI Identifier

InChI=1S/C30H46O5/c1-21(2)9-7-15-29(5,33)25-13-11-23(19-31)17-27(25)35-28-18-24(20-32)12-14-26(28)30(6,34)16-8-10-22(3)4/h11-14,17-18,21-22,31-34H,7-10,15-16,19-20H2,1-6H3/t29-,30+

InChI Key

YNILOTVTYNLFBA-RNPORBBMSA-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
Aspergillus sp.	NPAtlas	22225637
Xestospongia testudinaria	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Bisabolane sesquiterpenoid
Diphenylether
Diaryl ether
Phenoxy compound
Phenol ether
Benzyl alcohol
Benzenoid
Monocyclic benzene moiety
Tertiary alcohol
Ether
Aromatic alcohol
Organic oxygen compound
Primary alcohol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.37	ALOGPS
logP	6.08	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	13.7	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	90.15 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	143.43 m³·mol⁻¹	ChemAxon
Polarizability	56.7 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA018080

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28431052

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57398805

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Disydonol B (NP0010546)

MOL for NP0010546 (Disydonol B)

3D MOL for NP0010546 (Disydonol B)

3D SDF for NP0010546 (Disydonol B)

3D-SDF for NP0010546 (Disydonol B)

PDB for NP0010546 (Disydonol B)

3D PDB for NP0010546 (Disydonol B)

SMILES for NP0010546 (Disydonol B)

INCHI for NP0010546 (Disydonol B)

Structure for NP0010546 (Disydonol B)

3D Structure for NP0010546 (Disydonol B)