NP-MRD: Showing NP-Card for guttiferic acid (NP0025032)

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Record Information

Version

2.0

Created at

2021-06-19 17:15:29 UTC

Updated at

2021-06-29 23:49:43 UTC

NP-MRD ID

NP0025032

Secondary Accession Numbers

None

Natural Product Identification

Common Name

guttiferic acid

Provided By

JEOL Database JEOL Logo

Description

guttiferic acid is found in Garcinia morella Desr. guttiferic acid was first documented in 2007 (Rao, D. R., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119153D          

 80 84  0  0  0  0            999 V2000
   -1.4241   -5.6154   -2.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419   -4.8296   -2.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504   -5.5984   -2.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -3.5549   -2.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -2.6295   -1.5049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8924   -2.3269   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784   -3.0001    0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242   -2.7425    2.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649   -1.8100    2.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139   -1.5885    4.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291   -1.1459    1.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0641   -1.3868    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963   -0.7481   -0.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991    0.4095   -0.2124 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2176    0.1916    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276    0.2322    1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5734    0.5127    0.4025 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9990    1.1348   -0.8646 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6849    0.4707   -1.3294 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9859    1.2416   -2.4710 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9192    2.0364   -3.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366    0.3285   -3.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956    2.1765   -1.8319 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    1.7584   -0.4500 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2283    2.9275    0.4960 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5024    4.2343    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671    5.4292   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457    6.6172   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621    5.7560   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422    6.8764   -0.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812    4.7090   -0.9784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952    1.5906   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997    1.2798    0.6663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327    1.8957   -1.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.2390    2.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388    0.0882    3.3791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -3.4663    3.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883   -4.2946    2.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338   -4.5222    1.3388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9056   -3.9582    0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942   -6.0272    1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5698   -3.9238    0.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250   -6.4933   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872   -5.0479   -2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536   -5.9596   -3.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -6.4870   -2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -5.0023   -2.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8834   -5.9184   -3.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811   -3.1016   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809   -3.0013   -1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380   -1.6915   -2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543   -0.8791    4.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771    0.0030    2.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3279    1.1873    0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0832   -0.4268    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8516    2.2033   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551    1.0596   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432   -0.5402   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4534    2.8252   -2.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477    2.5570   -4.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    1.3842   -3.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -0.1066   -2.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365   -0.4777   -3.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887    0.9010   -4.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058    3.0851    0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    2.6498    1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5582    4.1884    0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542    7.4014    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9926    6.3579   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587    7.0288   -1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373    5.1193   -1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556    2.2064   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922   -3.3069    4.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209   -4.8207    3.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9416   -2.8735    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1077   -4.1203   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7155   -4.4163    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032   -6.4418    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791   -6.2246   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2374   -6.5794    1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 37  8  1  0  0  0  0
  4  2  2  3  0  0  0
  7 42  1  0  0  0  0
  2  1  1  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 35 36  2  0  0  0  0
 11 35  1  0  0  0  0
 32 33  2  0  0  0  0
 35 15  1  0  0  0  0
 24 23  1  0  0  0  0
 14 13  1  6  0  0  0
 23 20  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 39 38  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 14  1  0  0  0  0
 39 42  1  0  0  0  0
 20 21  1  6  0  0  0
 38 37  2  0  0  0  0
 20 22  1  0  0  0  0
  7  6  2  0  0  0  0
 39 40  1  6  0  0  0
  8  9  2  0  0  0  0
 39 41  1  0  0  0  0
  9 11  1  0  0  0  0
 24 25  1  0  0  0  0
 14 24  1  0  0  0  0
 25 26  1  0  0  0  0
 15 16  2  0  0  0  0
 26 27  2  0  0  0  0
 16 17  1  0  0  0  0
 27 28  1  0  0  0  0
 24 32  1  6  0  0  0
 27 29  1  0  0  0  0
 12  6  1  0  0  0  0
 29 31  1  0  0  0  0
  6  5  1  0  0  0  0
 29 30  2  0  0  0  0
 12 11  2  0  0  0  0
 32 34  1  0  0  0  0
 38 74  1  0  0  0  0
 37 73  1  0  0  0  0
 16 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  4 49  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
 10 52  1  0  0  0  0
 18 56  1  0  0  0  0
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 19 58  1  6  0  0  0
 21 59  1  0  0  0  0
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 22 62  1  0  0  0  0
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 40 75  1  0  0  0  0
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 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 31 71  1  0  0  0  0
 34 72  1  0  0  0  0
M  END

     RDKit          3D

 80 84  0  0  0  0  0  0  0  0999 V2000
   -1.4241   -5.6154   -2.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419   -4.8296   -2.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504   -5.5984   -2.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -3.5549   -2.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -2.6295   -1.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924   -2.3269   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784   -3.0001    0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242   -2.7425    2.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649   -1.8100    2.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139   -1.5885    4.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291   -1.1459    1.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0641   -1.3868    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963   -0.7481   -0.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991    0.4095   -0.2124 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2176    0.1916    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276    0.2322    1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5734    0.5127    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9990    1.1348   -0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849    0.4707   -1.3294 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9859    1.2416   -2.4710 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9192    2.0364   -3.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366    0.3285   -3.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956    2.1765   -1.8319 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    1.7584   -0.4500 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2283    2.9275    0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024    4.2343    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671    5.4292   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457    6.6172   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621    5.7560   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422    6.8764   -0.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812    4.7090   -0.9784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952    1.5906   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997    1.2798    0.6663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327    1.8957   -1.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.2390    2.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388    0.0882    3.3791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -3.4663    3.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883   -4.2946    2.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338   -4.5222    1.3388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9056   -3.9582    0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942   -6.0272    1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5698   -3.9238    0.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250   -6.4933   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872   -5.0479   -2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536   -5.9596   -3.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9432   -0.5402   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4534    2.8252   -2.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477    2.5570   -4.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    1.3842   -3.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -0.1066   -2.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365   -0.4777   -3.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887    0.9010   -4.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058    3.0851    0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    2.6498    1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5582    4.1884    0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542    7.4014    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9926    6.3579   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587    7.0288   -1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373    5.1193   -1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556    2.2064   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922   -3.3069    4.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209   -4.8207    3.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9416   -2.8735    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1077   -4.1203   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7155   -4.4163    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032   -6.4418    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791   -6.2246   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2374   -6.5794    1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
 37  8  1  0
  4  2  2  3
  7 42  1  0
  2  1  1  0
  7  8  1  0
  2  3  1  0
  9 10  1  0
 12 13  1  0
 35 36  2  0
 11 35  1  0
 32 33  2  0
 35 15  1  0
 24 23  1  0
 14 13  1  6
 23 20  1  0
 14 15  1  0
 17 18  1  0
 39 38  1  0
 18 19  1  0
 19 20  1  0
 19 14  1  0
 39 42  1  0
 20 21  1  6
 38 37  2  0
 20 22  1  0
  7  6  2  0
 39 40  1  6
  8  9  2  0
 39 41  1  0
  9 11  1  0
 24 25  1  0
 14 24  1  0
 25 26  1  0
 15 16  2  0
 26 27  2  0
 16 17  1  0
 27 28  1  0
 24 32  1  6
 27 29  1  0
 12  6  1  0
 29 31  1  0
  6  5  1  0
 29 30  2  0
 12 11  2  0
 32 34  1  0
 38 74  1  0
 37 73  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
  5 50  1  0
  5 51  1  0
  4 49  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  3 47  1  0
  3 48  1  0
 10 52  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  6
 21 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 40 75  1  0
 40 76  1  0
 40 77  1  0
 41 78  1  0
 41 79  1  0
 41 80  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 31 71  1  0
 34 72  1  0
M  END


  Mrv1652306192119153D          

 80 84  0  0  0  0            999 V2000
   -1.4241   -5.6154   -2.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419   -4.8296   -2.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504   -5.5984   -2.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -3.5549   -2.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -2.6295   -1.5049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8924   -2.3269   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784   -3.0001    0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242   -2.7425    2.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649   -1.8100    2.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139   -1.5885    4.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291   -1.1459    1.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0641   -1.3868    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963   -0.7481   -0.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991    0.4095   -0.2124 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2176    0.1916    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276    0.2322    1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5734    0.5127    0.4025 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9990    1.1348   -0.8646 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6849    0.4707   -1.3294 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9859    1.2416   -2.4710 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9192    2.0364   -3.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366    0.3285   -3.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956    2.1765   -1.8319 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    1.7584   -0.4500 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2283    2.9275    0.4960 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5024    4.2343    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671    5.4292   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457    6.6172   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621    5.7560   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422    6.8764   -0.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812    4.7090   -0.9784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952    1.5906   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997    1.2798    0.6663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327    1.8957   -1.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.2390    2.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388    0.0882    3.3791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -3.4663    3.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883   -4.2946    2.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338   -4.5222    1.3388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9056   -3.9582    0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942   -6.0272    1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5698   -3.9238    0.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250   -6.4933   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872   -5.0479   -2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536   -5.9596   -3.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -6.4870   -2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -5.0023   -2.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8834   -5.9184   -3.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811   -3.1016   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809   -3.0013   -1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380   -1.6915   -2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543   -0.8791    4.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771    0.0030    2.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3279    1.1873    0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0832   -0.4268    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8516    2.2033   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551    1.0596   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432   -0.5402   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4534    2.8252   -2.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477    2.5570   -4.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    1.3842   -3.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -0.1066   -2.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365   -0.4777   -3.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887    0.9010   -4.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058    3.0851    0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    2.6498    1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5582    4.1884    0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542    7.4014    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9926    6.3579   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587    7.0288   -1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373    5.1193   -1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556    2.2064   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922   -3.3069    4.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209   -4.8207    3.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9416   -2.8735    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1077   -4.1203   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7155   -4.4163    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032   -6.4418    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791   -6.2246   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2374   -6.5794    1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 37  8  1  0  0  0  0
  4  2  2  3  0  0  0
  7 42  1  0  0  0  0
  2  1  1  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 35 36  2  0  0  0  0
 11 35  1  0  0  0  0
 32 33  2  0  0  0  0
 35 15  1  0  0  0  0
 24 23  1  0  0  0  0
 14 13  1  6  0  0  0
 23 20  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 39 38  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 14  1  0  0  0  0
 39 42  1  0  0  0  0
 20 21  1  6  0  0  0
 38 37  2  0  0  0  0
 20 22  1  0  0  0  0
  7  6  2  0  0  0  0
 39 40  1  6  0  0  0
  8  9  2  0  0  0  0
 39 41  1  0  0  0  0
  9 11  1  0  0  0  0
 24 25  1  0  0  0  0
 14 24  1  0  0  0  0
 25 26  1  0  0  0  0
 15 16  2  0  0  0  0
 26 27  2  0  0  0  0
 16 17  1  0  0  0  0
 27 28  1  0  0  0  0
 24 32  1  6  0  0  0
 27 29  1  0  0  0  0
 12  6  1  0  0  0  0
 29 31  1  0  0  0  0
  6  5  1  0  0  0  0
 29 30  2  0  0  0  0
 12 11  2  0  0  0  0
 32 34  1  0  0  0  0
 38 74  1  0  0  0  0
 37 73  1  0  0  0  0
 16 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  4 49  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
 10 52  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 58  1  6  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 40 75  1  0  0  0  0
 40 76  1  0  0  0  0
 40 77  1  0  0  0  0
 41 78  1  0  0  0  0
 41 79  1  0  0  0  0
 41 80  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 31 71  1  0  0  0  0
 34 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025032

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=C(\[H])C([H])([H])[C@]1(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])C([H])=C3C(=O)C4=C(O[C@]123)C(=C1OC(C([H])=C([H])C1=C4O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(=O)O[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H38O9/c1-17(2)11-12-20-26-19(14-15-30(4,5)40-26)24(34)23-25(35)21-9-8-10-22-31(6,7)42-32(29(38)39,16-13-18(3)28(36)37)33(21,22)41-27(20)23/h9,11,13-15,22,34H,8,10,12,16H2,1-7H3,(H,36,37)(H,38,39)/b18-13-/t22-,32+,33+/m1/s1

> <INCHI_KEY>
XFFFENIYEHLEOK-NDWIDLMOSA-N

> <FORMULA>
C33H38O9

> <MOLECULAR_WEIGHT>
578.658

> <EXACT_MASS>
578.251582804

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
61.58400234227637

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,7R)-4-[(2Z)-3-carboxy-3-methylprop-2-en-1-yl]-14-hydroxy-6,6,18,18-tetramethyl-21-(3-methylbut-2-en-1-yl)-12-oxo-2,5,19-trioxapentacyclo[11.8.0.0^{3,7}.0^{3,11}.0^{15,20}]henicosa-1(13),10,14,16,20-pentaene-4-carboxylic acid

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
6.270373393333335

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.926830309719669

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.062433800091442

> <JCHEM_PKA_STRONGEST_BASIC>
-4.14829719981238

> <JCHEM_POLAR_SURFACE_AREA>
139.59

> <JCHEM_REFRACTIVITY>
158.28870000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,7R)-4-[(2Z)-3-carboxy-3-methylprop-2-en-1-yl]-14-hydroxy-6,6,18,18-tetramethyl-21-(3-methylbut-2-en-1-yl)-12-oxo-2,5,19-trioxapentacyclo[11.8.0.0^{3,7}.0^{3,11}.0^{15,20}]henicosa-1(13),10,14,16,20-pentaene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 84  0  0  0  0  0  0  0  0999 V2000
   -1.4241   -5.6154   -2.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419   -4.8296   -2.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504   -5.5984   -2.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -3.5549   -2.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -2.6295   -1.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924   -2.3269   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784   -3.0001    0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242   -2.7425    2.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649   -1.8100    2.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139   -1.5885    4.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291   -1.1459    1.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0641   -1.3868    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963   -0.7481   -0.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991    0.4095   -0.2124 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2176    0.1916    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276    0.2322    1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5734    0.5127    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9990    1.1348   -0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849    0.4707   -1.3294 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9859    1.2416   -2.4710 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9192    2.0364   -3.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366    0.3285   -3.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956    2.1765   -1.8319 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    1.7584   -0.4500 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2283    2.9275    0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024    4.2343    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671    5.4292   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457    6.6172   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621    5.7560   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422    6.8764   -0.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812    4.7090   -0.9784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952    1.5906   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997    1.2798    0.6663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327    1.8957   -1.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.2390    2.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388    0.0882    3.3791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -3.4663    3.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883   -4.2946    2.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338   -4.5222    1.3388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9056   -3.9582    0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942   -6.0272    1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5698   -3.9238    0.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250   -6.4933   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872   -5.0479   -2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536   -5.9596   -3.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -6.4870   -2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -5.0023   -2.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8834   -5.9184   -3.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811   -3.1016   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809   -3.0013   -1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380   -1.6915   -2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543   -0.8791    4.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771    0.0030    2.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3279    1.1873    0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0832   -0.4268    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8516    2.2033   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551    1.0596   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432   -0.5402   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4534    2.8252   -2.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477    2.5570   -4.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    1.3842   -3.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -0.1066   -2.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365   -0.4777   -3.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887    0.9010   -4.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058    3.0851    0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    2.6498    1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5582    4.1884    0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542    7.4014    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9926    6.3579   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587    7.0288   -1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373    5.1193   -1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556    2.2064   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922   -3.3069    4.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209   -4.8207    3.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9416   -2.8735    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1077   -4.1203   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7155   -4.4163    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032   -6.4418    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791   -6.2246   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2374   -6.5794    1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
 37  8  1  0
  4  2  2  3
  7 42  1  0
  2  1  1  0
  7  8  1  0
  2  3  1  0
  9 10  1  0
 12 13  1  0
 35 36  2  0
 11 35  1  0
 32 33  2  0
 35 15  1  0
 24 23  1  0
 14 13  1  6
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 14 15  1  0
 17 18  1  0
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 18 19  1  0
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 19 14  1  0
 39 42  1  0
 20 21  1  6
 38 37  2  0
 20 22  1  0
  7  6  2  0
 39 40  1  6
  8  9  2  0
 39 41  1  0
  9 11  1  0
 24 25  1  0
 14 24  1  0
 25 26  1  0
 15 16  2  0
 26 27  2  0
 16 17  1  0
 27 28  1  0
 24 32  1  6
 27 29  1  0
 12  6  1  0
 29 31  1  0
  6  5  1  0
 29 30  2  0
 12 11  2  0
 32 34  1  0
 38 74  1  0
 37 73  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
  5 50  1  0
  5 51  1  0
  4 49  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  3 47  1  0
  3 48  1  0
 10 52  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  6
 21 59  1  0
 21 60  1  0
 21 61  1  0
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 22 63  1  0
 22 64  1  0
 40 75  1  0
 40 76  1  0
 40 77  1  0
 41 78  1  0
 41 79  1  0
 41 80  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 31 71  1  0
 34 72  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.424  -5.615  -2.454  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.142  -4.830  -2.455  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.050  -5.598  -2.962  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.008  -3.555  -2.038  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.072  -2.630  -1.505  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.892  -2.327  -0.030  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.678  -3.000   0.933  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.524  -2.743   2.303  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.565  -1.810   2.718  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.414  -1.589   4.069  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.229  -1.146   1.772  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.064  -1.387   0.405  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.796  -0.748  -0.569  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.599   0.410  -0.212  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.218   0.192   1.138  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.528   0.232   1.428  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.573   0.513   0.403  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.999   1.135  -0.865  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.685   0.471  -1.329  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.986   1.242  -2.471  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.919   2.036  -3.392  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.137   0.329  -3.370  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.096   2.176  -1.832  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.827   1.758  -0.450  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.228   2.928   0.496  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.502   4.234   0.243  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.967   5.429  -0.176  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.046   6.617  -0.273  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.362   5.756  -0.555  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.842   6.876  -0.563  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.081   4.709  -0.978  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.695   1.591  -0.349  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.300   1.280   0.666  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.333   1.896  -1.509  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.299  -0.239   2.207  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.439   0.088   3.379  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.347  -3.466   3.266  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.288  -4.295   2.807  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.534  -4.522   1.339  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.906  -3.958   0.952  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.494  -6.027   1.048  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.570  -3.924   0.453  0.00  0.00           O+0
HETATM   43  H   UNK     0      -1.325  -6.493  -1.807  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.287  -5.048  -2.103  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.654  -5.960  -3.468  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.219  -6.487  -2.345  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.969  -5.002  -2.943  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.883  -5.918  -3.996  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.981  -3.102  -2.086  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.081  -3.001  -1.705  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.038  -1.692  -2.070  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.254  -0.879   4.198  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.877   0.003   2.434  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.328   1.187   0.823  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.083  -0.427   0.159  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.852   2.203  -0.689  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.755   1.060  -1.656  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.943  -0.540  -1.676  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.453   2.825  -2.855  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.348   2.557  -4.170  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.649   1.384  -3.882  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.291  -0.107  -2.839  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.736  -0.478  -3.804  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.689   0.901  -4.191  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.306   3.085   0.480  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.992   2.650   1.532  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.558   4.188   0.502  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.354   7.401   0.426  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.993   6.358  -0.040  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.059   7.029  -1.288  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.937   5.119  -1.220  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.656   2.206  -2.156  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.192  -3.307   4.327  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.921  -4.821   3.517  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.942  -2.874   1.110  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.108  -4.120  -0.113  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.715  -4.416   1.530  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.503  -6.442   1.269  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.679  -6.225  -0.015  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.237  -6.579   1.633  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   46   47   48                                             
CONECT    4    5    2   49                                                  
CONECT    5    4    6   50   51                                             
CONECT    6    7   12    5                                                  
CONECT    7   42    8    6                                                  
CONECT    8   37    7    9                                                  
CONECT    9   10    8   11                                                  
CONECT   10    9   52                                                       
CONECT   11   35    9   12                                                  
CONECT   12   13    6   11                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19   24                                             
CONECT   15   35   14   16                                                  
CONECT   16   15   17   53                                                  
CONECT   17   18   16   54   55                                             
CONECT   18   17   19   56   57                                             
CONECT   19   18   20   14   58                                             
CONECT   20   23   19   21   22                                             
CONECT   21   20   59   60   61                                             
CONECT   22   20   62   63   64                                             
CONECT   23   24   20                                                       
CONECT   24   23   25   14   32                                             
CONECT   25   24   26   65   66                                             
CONECT   26   25   27   67                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   68   69   70                                             
CONECT   29   27   31   30                                                  
CONECT   30   29                                                            
CONECT   31   29   71                                                       
CONECT   32   33   24   34                                                  
CONECT   33   32                                                            
CONECT   34   32   72                                                       
CONECT   35   36   11   15                                                  
CONECT   36   35                                                            
CONECT   37    8   38   73                                                  
CONECT   38   39   37   74                                                  
CONECT   39   38   42   40   41                                             
CONECT   40   39   75   76   77                                             
CONECT   41   39   78   79   80                                             
CONECT   42    7   39                                                       
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    5                                                            
CONECT   52   10                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   31                                                            
CONECT   72   34                                                            
CONECT   73   37                                                            
CONECT   74   38                                                            
CONECT   75   40                                                            
CONECT   76   40                                                            
CONECT   77   40                                                            
CONECT   78   41                                                            
CONECT   79   41                                                            
CONECT   80   41                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  168    0
END

RDKit          3D

80 84  0  0  0  0  0  0  0  0999 V2000
   -1.4241   -5.6154   -2.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419   -4.8296   -2.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504   -5.5984   -2.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -3.5549   -2.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -2.6295   -1.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924   -2.3269   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784   -3.0001    0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242   -2.7425    2.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649   -1.8100    2.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139   -1.5885    4.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291   -1.1459    1.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0641   -1.3868    0.4046 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

C₃₃H₃₈O₉

Average Mass

578.6580 Da

Monoisotopic Mass

578.25158 Da

IUPAC Name

(3R,4R,7R)-4-[(2Z)-3-carboxy-3-methylprop-2-en-1-yl]-14-hydroxy-6,6,18,18-tetramethyl-21-(3-methylbut-2-en-1-yl)-12-oxo-2,5,19-trioxapentacyclo[11.8.0.0^{3,7}.0^{3,11}.0^{15,20}]henicosa-1(13),10,14,16,20-pentaene-4-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C(=C(\[H])C([H])([H])[C@]1(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])C([H])=C3C(=O)C4=C(O[C@]123)C(=C1OC(C([H])=C([H])C1=C4O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(=O)O[H])\C([H])([H])[H]

InChI Identifier

InChI=1S/C33H38O9/c1-17(2)11-12-20-26-19(14-15-30(4,5)40-26)24(34)23-25(35)21-9-8-10-22-31(6,7)42-32(29(38)39,16-13-18(3)28(36)37)33(21,22)41-27(20)23/h9,11,13-15,22,34H,8,10,12,16H2,1-7H3,(H,36,37)(H,38,39)/b18-13-/t22-,32+,33+/m1/s1

InChI Key

XFFFENIYEHLEOK-NDWIDLMOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Garcinia morella Desr.	JEOL database	Rao, D. R., et al, Magn. Reson. Chem. 45, 578 (2007)

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	4.29	ALOGPS
logP	6.27	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	3.06	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.59 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	158.29 m³·mol⁻¹	ChemAxon
Polarizability	61.58 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Rao, D. R., et al. (2007). Rao, D. R., et al, Magn. Reson. Chem. 45, 578 (2007). Mag. Reson. Chem..

Showing NP-Card for guttiferic acid (NP0025032)

MOL for NP0025032 (guttiferic acid)

3D MOL for NP0025032 (guttiferic acid)

3D SDF for NP0025032 (guttiferic acid)

3D-SDF for NP0025032 (guttiferic acid)

PDB for NP0025032 (guttiferic acid)

3D PDB for NP0025032 (guttiferic acid)

SMILES for NP0025032 (guttiferic acid)

INCHI for NP0025032 (guttiferic acid)

Structure for NP0025032 (guttiferic acid)

3D Structure for NP0025032 (guttiferic acid)