NP-MRD: Showing NP-Card for globostellatic acid L (NP0031851)

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Record Information

Version

2.0

Created at

2021-06-19 22:48:50 UTC

Updated at

2021-06-30 00:00:41 UTC

NP-MRD ID

NP0031851

Secondary Accession Numbers

None

Natural Product Identification

Common Name

globostellatic acid L

Provided By

JEOL Database JEOL Logo

Description

globostellatic acid L is found in Rhabdastrella globostellata. globostellatic acid L was first documented in 2006 (Fouad, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100483D          

 80 82  0  0  0  0            999 V2000
   -1.2251   -0.9765   -5.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146   -0.4550   -4.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    0.5490   -5.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167    1.0644   -6.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650    2.1077   -6.8816 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3255    1.5150   -8.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723    3.4287   -7.3387 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0992    4.0409   -6.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    4.4477   -7.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451    3.1302   -8.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065   -0.8488   -3.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6506   -1.8166   -2.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420   -2.1306   -1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599   -3.0888   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067   -4.3077   -1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1668   -2.9208    0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611   -3.9105    1.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654   -5.0194    1.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615   -3.3620    3.2783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7809   -1.8753    2.9972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7086   -1.7748    1.8818 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7288   -2.1555    2.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801   -0.3257    1.3163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1853    0.7707    2.3387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8347    0.3665    3.7782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6589   -0.8970    4.2148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1307   -0.5777    4.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596   -1.4968    5.4543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7932   -0.4731    6.5910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1065    0.8286    6.1517 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2785    0.5148    5.9215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104    1.4825    4.8661 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2453    2.6067    4.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268    2.2004    5.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8122    2.5950    4.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866    2.4479    6.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893   -0.1593   -5.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8545   -1.7273   -4.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128   -1.4472   -6.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825    0.9033   -4.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517    0.7457   -7.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    2.3366   -6.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890    1.6090   -8.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6759    4.2313   -5.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3384    4.9889   -6.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476    3.3916   -5.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037    4.0645   -8.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441    5.3690   -8.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132    4.7060   -6.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3135    3.9511   -8.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445   -0.4063   -2.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087   -2.2840   -2.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5041   -1.6324   -0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985   -4.2568   -1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3108   -5.2326   -0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2171   -4.4123   -2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453   -3.5777    3.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -3.7948    3.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178   -1.5782    2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4065   -2.1350    1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660   -1.4933    3.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7835   -3.1678    2.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944   -0.0489    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985   -0.2669    0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605    0.9617    2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874    1.6998    2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053    0.0422    3.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267    0.0172    5.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6878   -1.5032    4.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6569   -0.0413    3.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289   -1.8823    5.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -2.3520    5.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016   -0.9491    7.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659   -0.2447    7.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157    1.5386    6.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    0.2282    6.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871    2.2060    4.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861    3.2864    5.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039    3.2226    3.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337    2.9433    6.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 32  1  0  0  0  0
 32 25  1  0  0  0  0
 26 28  1  0  0  0  0
 26 25  1  0  0  0  0
 14 13  1  0  0  0  0
  2  1  1  0  0  0  0
 11  2  2  0  0  0  0
  5  6  1  0  0  0  0
 26 20  1  0  0  0  0
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 20 21  1  0  0  0  0
 14 15  1  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  7  9  1  0  0  0  0
 21 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 12  2  0  0  0  0
 17 18  2  0  0  0  0
  7 10  1  6  0  0  0
 30 31  1  0  0  0  0
  3  4  2  0  0  0  0
 32 33  1  0  0  0  0
 14 16  2  0  0  0  0
 32 34  1  1  0  0  0
 29 30  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
  4  5  1  0  0  0  0
 26 27  1  1  0  0  0
 12 11  1  0  0  0  0
 20 59  1  6  0  0  0
  5  7  1  0  0  0  0
 21 22  1  1  0  0  0
 29 28  1  0  0  0  0
 25 67  1  6  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
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 13 53  1  0  0  0  0
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 11 51  1  0  0  0  0
  3 40  1  0  0  0  0
  4 41  1  0  0  0  0
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  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
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M  END

     RDKit          3D

 80 82  0  0  0  0  0  0  0  0999 V2000
   -1.2251   -0.9765   -5.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146   -0.4550   -4.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    0.5490   -5.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167    1.0644   -6.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650    2.1077   -6.8816 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3255    1.5150   -8.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723    3.4287   -7.3387 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0992    4.0409   -6.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    4.4477   -7.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451    3.1302   -8.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065   -0.8488   -3.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6506   -1.8166   -2.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420   -2.1306   -1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599   -3.0888   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2016   -0.9491    7.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659   -0.2447    7.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157    1.5386    6.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    0.2282    6.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871    2.2060    4.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861    3.2864    5.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039    3.2226    3.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337    2.9433    6.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 32  1  0
 32 25  1  0
 26 28  1  0
 26 25  1  0
 14 13  1  0
  2  1  1  0
 11  2  2  0
  5  6  1  0
 26 20  1  0
 25 24  1  0
 24 23  1  0
 23 21  1  0
 20 21  1  0
 14 15  1  0
  7  8  1  0
  2  3  1  0
  7  9  1  0
 21 16  1  0
 16 17  1  0
 17 19  1  0
 19 20  1  0
 13 12  2  0
 17 18  2  0
  7 10  1  6
 30 31  1  0
  3  4  2  0
 32 33  1  0
 14 16  2  0
 32 34  1  1
 29 30  1  0
 34 35  2  0
 34 36  1  0
  4  5  1  0
 26 27  1  1
 12 11  1  0
 20 59  1  6
  5  7  1  0
 21 22  1  1
 29 28  1  0
 25 67  1  6
 15 54  1  0
 15 55  1  0
 15 56  1  0
 13 53  1  0
 12 52  1  0
 11 51  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  1
  1 37  1  0
  1 38  1  0
  1 39  1  0
  6 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  1
 28 71  1  0
 28 72  1  0
 24 65  1  0
 24 66  1  0
 23 63  1  0
 23 64  1  0
 19 57  1  0
 19 58  1  0
 31 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 36 80  1  0
 27 68  1  0
 27 69  1  0
 27 70  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
M  END


  Mrv1652306202100483D          

 80 82  0  0  0  0            999 V2000
   -1.2251   -0.9765   -5.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146   -0.4550   -4.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    0.5490   -5.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167    1.0644   -6.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650    2.1077   -6.8816 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3255    1.5150   -8.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723    3.4287   -7.3387 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0992    4.0409   -6.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    4.4477   -7.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451    3.1302   -8.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065   -0.8488   -3.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6506   -1.8166   -2.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420   -2.1306   -1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599   -3.0888   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067   -4.3077   -1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1668   -2.9208    0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611   -3.9105    1.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654   -5.0194    1.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615   -3.3620    3.2783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7809   -1.8753    2.9972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7086   -1.7748    1.8818 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7288   -2.1555    2.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801   -0.3257    1.3163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1853    0.7707    2.3387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8347    0.3665    3.7782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6589   -0.8970    4.2148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1307   -0.5777    4.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596   -1.4968    5.4543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7932   -0.4731    6.5910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1065    0.8286    6.1517 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2785    0.5148    5.9215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104    1.4825    4.8661 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2453    2.6067    4.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268    2.2004    5.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8122    2.5950    4.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866    2.4479    6.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893   -0.1593   -5.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8545   -1.7273   -4.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128   -1.4472   -6.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825    0.9033   -4.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517    0.7457   -7.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    2.3366   -6.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890    1.6090   -8.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6759    4.2313   -5.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3384    4.9889   -6.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476    3.3916   -5.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037    4.0645   -8.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441    5.3690   -8.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132    4.7060   -6.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3135    3.9511   -8.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445   -0.4063   -2.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087   -2.2840   -2.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5041   -1.6324   -0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985   -4.2568   -1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3108   -5.2326   -0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2171   -4.4123   -2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453   -3.5777    3.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -3.7948    3.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178   -1.5782    2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4065   -2.1350    1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660   -1.4933    3.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7835   -3.1678    2.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944   -0.0489    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985   -0.2669    0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605    0.9617    2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874    1.6998    2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053    0.0422    3.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267    0.0172    5.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6878   -1.5032    4.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6569   -0.0413    3.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289   -1.8823    5.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -2.3520    5.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016   -0.9491    7.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659   -0.2447    7.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157    1.5386    6.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    0.2282    6.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871    2.2060    4.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861    3.2864    5.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039    3.2226    3.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337    2.9433    6.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 32  1  0  0  0  0
 32 25  1  0  0  0  0
 26 28  1  0  0  0  0
 26 25  1  0  0  0  0
 14 13  1  0  0  0  0
  2  1  1  0  0  0  0
 11  2  2  0  0  0  0
  5  6  1  0  0  0  0
 26 20  1  0  0  0  0
 25 24  1  0  0  0  0
 24 23  1  0  0  0  0
 23 21  1  0  0  0  0
 20 21  1  0  0  0  0
 14 15  1  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  7  9  1  0  0  0  0
 21 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 12  2  0  0  0  0
 17 18  2  0  0  0  0
  7 10  1  6  0  0  0
 30 31  1  0  0  0  0
  3  4  2  0  0  0  0
 32 33  1  0  0  0  0
 14 16  2  0  0  0  0
 32 34  1  1  0  0  0
 29 30  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
  4  5  1  0  0  0  0
 26 27  1  1  0  0  0
 12 11  1  0  0  0  0
 20 59  1  6  0  0  0
  5  7  1  0  0  0  0
 21 22  1  1  0  0  0
 29 28  1  0  0  0  0
 25 67  1  6  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 13 53  1  0  0  0  0
 12 52  1  0  0  0  0
 11 51  1  0  0  0  0
  3 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  1  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  6 43  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 50  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 75  1  1  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 31 76  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 36 80  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031851

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O6/c1-18(11-12-23(32)27(3,4)36)9-8-10-19(2)25-20(31)17-22-28(5)16-14-24(33)30(7,26(34)35)21(28)13-15-29(22,25)6/h8-12,21-24,32-33,36H,13-17H2,1-7H3,(H,34,35)/b10-8+,12-11+,18-9+,25-19-/t21-,22+,23-,24-,28+,29+,30-/m1/s1

> <INCHI_KEY>
BFXURJMJLCLDTO-SZBYRINTSA-N

> <FORMULA>
C30H44O6

> <MOLECULAR_WEIGHT>
500.676

> <EXACT_MASS>
500.313789137

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
57.719076024554944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,3aS,5aR,6R,7R,9aR,9bS)-3-[(3E,5E,7E,9R)-9,10-dihydroxy-6,10-dimethylundeca-3,5,7-trien-2-ylidene]-7-hydroxy-3a,6,9a-trimethyl-2-oxo-dodecahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
3.8829246296666673

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.514117755876786

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.47277329899565

> <JCHEM_PKA_STRONGEST_BASIC>
-3.037546419176109

> <JCHEM_POLAR_SURFACE_AREA>
115.06000000000002

> <JCHEM_REFRACTIVITY>
144.21240000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,3aS,5aR,6R,7R,9aR,9bS)-3-[(3E,5E,7E,9R)-9,10-dihydroxy-6,10-dimethylundeca-3,5,7-trien-2-ylidene]-7-hydroxy-3a,6,9a-trimethyl-2-oxo-octahydrocyclopenta[a]naphthalene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 82  0  0  0  0  0  0  0  0999 V2000
   -1.2251   -0.9765   -5.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146   -0.4550   -4.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    0.5490   -5.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167    1.0644   -6.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650    2.1077   -6.8816 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3255    1.5150   -8.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723    3.4287   -7.3387 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0992    4.0409   -6.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    4.4477   -7.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451    3.1302   -8.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065   -0.8488   -3.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6506   -1.8166   -2.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420   -2.1306   -1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599   -3.0888   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067   -4.3077   -1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1668   -2.9208    0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611   -3.9105    1.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654   -5.0194    1.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615   -3.3620    3.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809   -1.8753    2.9972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7086   -1.7748    1.8818 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7288   -2.1555    2.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801   -0.3257    1.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853    0.7707    2.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8347    0.3665    3.7782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6589   -0.8970    4.2148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1307   -0.5777    4.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596   -1.4968    5.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932   -0.4731    6.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1065    0.8286    6.1517 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.7104    1.4825    4.8661 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.0268    2.2004    5.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8122    2.5950    4.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866    2.4479    6.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8545   -1.7273   -4.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128   -1.4472   -6.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825    0.9033   -4.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517    0.7457   -7.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    2.3366   -6.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890    1.6090   -8.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6759    4.2313   -5.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7476    3.3916   -5.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037    4.0645   -8.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441    5.3690   -8.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132    4.7060   -6.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3135    3.9511   -8.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445   -0.4063   -2.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087   -2.2840   -2.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5041   -1.6324   -0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985   -4.2568   -1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3108   -5.2326   -0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2171   -4.4123   -2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453   -3.5777    3.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -3.7948    3.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178   -1.5782    2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4065   -2.1350    1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660   -1.4933    3.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7835   -3.1678    2.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944   -0.0489    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985   -0.2669    0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605    0.9617    2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874    1.6998    2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053    0.0422    3.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267    0.0172    5.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6878   -1.5032    4.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6569   -0.0413    3.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289   -1.8823    5.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -2.3520    5.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016   -0.9491    7.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659   -0.2447    7.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157    1.5386    6.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    0.2282    6.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871    2.2060    4.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861    3.2864    5.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039    3.2226    3.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337    2.9433    6.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 32  1  0
 32 25  1  0
 26 28  1  0
 26 25  1  0
 14 13  1  0
  2  1  1  0
 11  2  2  0
  5  6  1  0
 26 20  1  0
 25 24  1  0
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 23 21  1  0
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 17 19  1  0
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 13 12  2  0
 17 18  2  0
  7 10  1  6
 30 31  1  0
  3  4  2  0
 32 33  1  0
 14 16  2  0
 32 34  1  1
 29 30  1  0
 34 35  2  0
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  4  5  1  0
 26 27  1  1
 12 11  1  0
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 15 55  1  0
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  8 44  1  0
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  9 49  1  0
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 29 73  1  0
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 28 71  1  0
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 19 57  1  0
 19 58  1  0
 31 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 36 80  1  0
 27 68  1  0
 27 69  1  0
 27 70  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.225  -0.977  -5.414  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.115  -0.455  -4.535  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.783   0.549  -5.113  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.717   1.064  -6.352  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.665   2.108  -6.882  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.325   1.515  -8.004  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.972   3.429  -7.339  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.099   4.041  -6.240  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.023   4.448  -7.800  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.145   3.130  -8.481  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.107  -0.849  -3.262  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.651  -1.817  -2.491  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.342  -2.131  -1.222  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.060  -3.089  -0.383  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.607  -4.308  -1.097  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.167  -2.921   0.956  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.861  -3.910   1.879  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.265  -5.019   1.566  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.962  -3.362   3.278  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.781  -1.875   2.997  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.709  -1.775   1.882  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.729  -2.155   2.311  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.780  -0.326   1.316  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.185   0.771   2.339  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.835   0.367   3.778  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.659  -0.897   4.215  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.131  -0.578   4.611  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.960  -1.497   5.454  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.793  -0.473   6.591  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.107   0.829   6.152  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.278   0.515   5.922  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.710   1.482   4.866  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.245   2.607   4.391  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.027   2.200   5.128  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.812   2.595   4.279  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.287   2.448   6.424  0.00  0.00           O+0
HETATM   37  H   UNK     0      -1.889  -0.159  -5.717  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.855  -1.727  -4.932  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.813  -1.447  -6.313  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.583   0.903  -4.462  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.052   0.746  -7.051  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.434   2.337  -6.134  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.689   1.609  -8.740  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.676   4.231  -5.329  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.338   4.989  -6.574  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.748   3.392  -5.993  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.604   4.064  -8.646  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.544   5.369  -8.152  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.713   4.706  -6.991  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.314   3.951  -8.734  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.945  -0.406  -2.722  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.509  -2.284  -2.962  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.504  -1.632  -0.754  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.699  -4.257  -1.160  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.311  -5.233  -0.592  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.217  -4.412  -2.115  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.945  -3.578   3.703  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.171  -3.795   3.896  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.718  -1.578   2.488  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.407  -2.135   1.449  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.166  -1.493   3.056  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.784  -3.168   2.728  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.194  -0.049   0.895  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.498  -0.267   0.489  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.260   0.962   2.249  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.687   1.700   2.045  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.205   0.042   3.690  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.227   0.017   5.519  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.688  -1.503   4.801  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.657  -0.041   3.814  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.029  -1.882   5.178  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.527  -2.352   5.842  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.202  -0.949   7.383  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.766  -0.245   7.038  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.116   1.539   6.987  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.658   0.228   6.771  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.187   2.206   4.001  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.486   3.286   5.218  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.204   3.223   3.604  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.134   2.943   6.402  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1   11    3                                                  
CONECT    3    2    4   40                                                  
CONECT    4    3    5   41                                                  
CONECT    5    6    4    7   42                                             
CONECT    6    5   43                                                       
CONECT    7    8    9   10    5                                             
CONECT    8    7   44   45   46                                             
CONECT    9    7   47   48   49                                             
CONECT   10    7   50                                                       
CONECT   11    2   12   51                                                  
CONECT   12   13   11   52                                                  
CONECT   13   14   12   53                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   54   55   56                                             
CONECT   16   21   17   14                                                  
CONECT   17   16   19   18                                                  
CONECT   18   17                                                            
CONECT   19   17   20   57   58                                             
CONECT   20   26   21   19   59                                             
CONECT   21   23   20   16   22                                             
CONECT   22   21   60   61   62                                             
CONECT   23   24   21   63   64                                             
CONECT   24   25   23   65   66                                             
CONECT   25   32   26   24   67                                             
CONECT   26   28   25   20   27                                             
CONECT   27   26   68   69   70                                             
CONECT   28   26   29   71   72                                             
CONECT   29   30   28   73   74                                             
CONECT   30   32   31   29   75                                             
CONECT   31   30   76                                                       
CONECT   32   30   25   33   34                                             
CONECT   33   32   77   78   79                                             
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   80                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   36                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  164    0
END

RDKit          3D

80 82  0  0  0  0  0  0  0  0999 V2000
   -1.2251   -0.9765   -5.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146   -0.4550   -4.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    0.5490   -5.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167    1.0644   -6.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650    2.1077   -6.8816 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3255    1.5150   -8.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723    3.4287   -7.3387 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0992    4.0409   -6.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    4.4477   -7.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451    3.1302   -8.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065   -0.8488   -3.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6506   -1.8166   -2.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420   -2.1306   -1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599   -3.0888   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067   -4.3077   -1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₄O₆

Average Mass

500.6760 Da

Monoisotopic Mass

500.31379 Da

IUPAC Name

(3E,3aS,5aR,6R,7R,9aR,9bS)-3-[(3E,5E,7E,9R)-9,10-dihydroxy-6,10-dimethylundeca-3,5,7-trien-2-ylidene]-7-hydroxy-3a,6,9a-trimethyl-2-oxo-dodecahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid

Traditional Name

(3E,3aS,5aR,6R,7R,9aR,9bS)-3-[(3E,5E,7E,9R)-9,10-dihydroxy-6,10-dimethylundeca-3,5,7-trien-2-ylidene]-7-hydroxy-3a,6,9a-trimethyl-2-oxo-octahydrocyclopenta[a]naphthalene-6-carboxylic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C30H44O6/c1-18(11-12-23(32)27(3,4)36)9-8-10-19(2)25-20(31)17-22-28(5)16-14-24(33)30(7,26(34)35)21(28)13-15-29(22,25)6/h8-12,21-24,32-33,36H,13-17H2,1-7H3,(H,34,35)/b10-8+,12-11+,18-9+,25-19-/t21-,22+,23-,24-,28+,29+,30-/m1/s1

InChI Key

BFXURJMJLCLDTO-SZBYRINTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Rhabdastrella globostellata	JEOL database	Fouad, M., et al, J. Nat. Prod. 69, 211 (2006)

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	4.1	ALOGPS
logP	3.88	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.47	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	144.21 m³·mol⁻¹	ChemAxon
Polarizability	57.72 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Fouad, M., et al. (2006). Fouad, M., et al, J. Nat. Prod. 69, 211 (2006). J. Nat. Prod..

Showing NP-Card for globostellatic acid L (NP0031851)

MOL for NP0031851 (globostellatic acid L)

3D MOL for NP0031851 (globostellatic acid L)

3D SDF for NP0031851 (globostellatic acid L)

3D-SDF for NP0031851 (globostellatic acid L)

PDB for NP0031851 (globostellatic acid L)

3D PDB for NP0031851 (globostellatic acid L)

SMILES for NP0031851 (globostellatic acid L)

INCHI for NP0031851 (globostellatic acid L)

Structure for NP0031851 (globostellatic acid L)

3D Structure for NP0031851 (globostellatic acid L)