NP-MRD: Showing NP-Card for erinacine P (NP0029937)

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Record Information

Version

2.0

Created at

2021-06-19 21:25:50 UTC

Updated at

2021-06-29 23:57:37 UTC

NP-MRD ID

NP0029937

Secondary Accession Numbers

None

Natural Product Identification

Common Name

erinacine P

Provided By

JEOL Database JEOL Logo

Description

erinacine P is found in Hericium erinaceum. erinacine P was first documented in 2000 (Kenmoku, H., et al.). Based on a literature review very few articles have been published on (3aR,5aR,6S,9R,10aR)-8-formyl-3a,5a-dimethyl-1-(propan-2-yl)-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2H,3H,3aH,4H,5H,5aH,6H,9H,10H,10aH-cyclohepta[e]inden-9-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123253D          

 75 78  0  0  0  0            999 V2000
   -2.0341    4.1601    4.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5134    3.4247    3.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254    3.7500    2.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801    2.3487    4.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221    1.5369    3.1074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2939    0.5148    2.6846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1121   -0.1269    1.2934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3628   -0.8458    0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -1.1626    1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539   -0.9749    2.6570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7073   -2.2785    3.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2287    0.1142    2.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4744   -1.7584    0.2153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5157   -2.1844   -0.8800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2754   -1.2918   -0.7069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3574   -0.0924   -1.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050   -2.1230   -0.9477 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2527   -1.4554   -0.4000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1634   -1.0352    1.1089 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0701   -2.3118    1.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149   -0.2974    1.4148 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5562    0.9322    0.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964    1.1457   -0.0069 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8792    1.2675    0.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1255    1.4970    0.2498 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1017    2.7924   -0.5598 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3243    2.9558   -1.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303    2.7686   -1.5423 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8365    4.0439   -2.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283    2.4461   -0.8145 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5714    2.3331   -1.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652    0.0258    2.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144    0.8444    3.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576    1.0391    5.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1676    0.2395    5.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994    4.5056    5.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064    5.0314    4.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939    3.5075    5.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557    2.1931    2.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546    1.0436    2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661   -0.2590    3.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829    0.7348    0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3790   -0.6663    3.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6188   -2.6076    2.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9607   -2.1407    4.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9673   -3.0839    3.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5799    0.3015    3.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8357    1.0577    2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0983   -0.1691    2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0398   -2.6256    0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1811   -1.0037   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747   -2.0996   -1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723   -3.2461   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583    0.5053   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912   -0.4309   -2.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972    0.5775   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8771   -2.3117   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960   -3.1132   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -0.5777   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985   -2.1406   -0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372   -2.9610    1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392   -2.0780    3.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243   -2.9031    1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336   -0.9555    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626    0.2989   -0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9099    1.5509    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3719    0.6350   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9985    3.6521    0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1713    3.7180   -1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165    2.0402   -2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777    4.0272   -2.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554    3.2776   -0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7808    2.0717   -1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504   -0.4434    3.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    1.9656    5.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 16  1  6  0  0  0
 32 33  2  0  0  0  0
  7 42  1  6  0  0  0
  5 33  1  0  0  0  0
  5  4  1  0  0  0  0
  8 15  1  0  0  0  0
 19 20  1  1  0  0  0
  7 19  1  0  0  0  0
 22 23  1  0  0  0  0
 23 30  1  0  0  0  0
  8  7  1  0  0  0  0
 19 21  1  0  0  0  0
 19 18  1  0  0  0  0
  7  6  1  0  0  0  0
 15 14  1  0  0  0  0
 23 24  1  0  0  0  0
 30 28  1  0  0  0  0
 28 26  1  0  0  0  0
 26 25  1  0  0  0  0
 25 24  1  0  0  0  0
 14 13  1  0  0  0  0
 28 29  1  0  0  0  0
 13  9  1  0  0  0  0
 26 27  1  0  0  0  0
  9  8  2  0  0  0  0
 30 31  1  0  0  0  0
 18 17  1  0  0  0  0
 23 65  1  6  0  0  0
  9 10  1  0  0  0  0
 33 34  1  0  0  0  0
 21 32  1  0  0  0  0
 34 35  2  0  0  0  0
 10 11  1  0  0  0  0
 34 75  1  0  0  0  0
  4  2  1  0  0  0  0
 10 12  1  0  0  0  0
  2  1  1  0  0  0  0
  6  5  1  0  0  0  0
  2  3  2  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 21 64  1  6  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
 32 74  1  0  0  0  0
  5 39  1  6  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 10 43  1  1  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 30 72  1  1  0  0  0
 28 70  1  6  0  0  0
 26 68  1  1  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 29 71  1  0  0  0  0
 27 69  1  0  0  0  0
 31 73  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
M  END

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
   -2.0341    4.1601    4.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5134    3.4247    3.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254    3.7500    2.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801    2.3487    4.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221    1.5369    3.1074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2939    0.5148    2.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121   -0.1269    1.2934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3628   -0.8458    0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -1.1626    1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539   -0.9749    2.6570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7073   -2.2785    3.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2287    0.1142    2.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4744   -1.7584    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5157   -2.1844   -0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754   -1.2918   -0.7069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3574   -0.0924   -1.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050   -2.1230   -0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2527   -1.4554   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634   -1.0352    1.1089 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0701   -2.3118    1.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149   -0.2974    1.4148 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5562    0.9322    0.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964    1.1457   -0.0069 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8792    1.2675    0.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1255    1.4970    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1017    2.7924   -0.5598 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3243    2.9558   -1.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303    2.7686   -1.5423 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8365    4.0439   -2.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283    2.4461   -0.8145 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5714    2.3331   -1.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652    0.0258    2.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144    0.8444    3.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576    1.0391    5.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1676    0.2395    5.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994    4.5056    5.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064    5.0314    4.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939    3.5075    5.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557    2.1931    2.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546    1.0436    2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661   -0.2590    3.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829    0.7348    0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3790   -0.6663    3.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6188   -2.6076    2.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9607   -2.1407    4.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9673   -3.0839    3.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5799    0.3015    3.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8357    1.0577    2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0983   -0.1691    2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0398   -2.6256    0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1811   -1.0037   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747   -2.0996   -1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723   -3.2461   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583    0.5053   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912   -0.4309   -2.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972    0.5775   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8771   -2.3117   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960   -3.1132   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -0.5777   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985   -2.1406   -0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372   -2.9610    1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392   -2.0780    3.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243   -2.9031    1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336   -0.9555    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626    0.2989   -0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9099    1.5509    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3719    0.6350   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9985    3.6521    0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1713    3.7180   -1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165    2.0402   -2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777    4.0272   -2.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554    3.2776   -0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7808    2.0717   -1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504   -0.4434    3.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    1.9656    5.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 15 17  1  0
 15 16  1  6
 32 33  2  0
  7 42  1  6
  5 33  1  0
  5  4  1  0
  8 15  1  0
 19 20  1  1
  7 19  1  0
 22 23  1  0
 23 30  1  0
  8  7  1  0
 19 21  1  0
 19 18  1  0
  7  6  1  0
 15 14  1  0
 23 24  1  0
 30 28  1  0
 28 26  1  0
 26 25  1  0
 25 24  1  0
 14 13  1  0
 28 29  1  0
 13  9  1  0
 26 27  1  0
  9  8  2  0
 30 31  1  0
 18 17  1  0
 23 65  1  6
  9 10  1  0
 33 34  1  0
 21 32  1  0
 34 35  2  0
 10 11  1  0
 34 75  1  0
  4  2  1  0
 10 12  1  0
  2  1  1  0
  6  5  1  0
  2  3  2  0
 18 59  1  0
 18 60  1  0
 17 57  1  0
 17 58  1  0
 21 64  1  6
  6 40  1  0
  6 41  1  0
 32 74  1  0
  5 39  1  6
 14 52  1  0
 14 53  1  0
 13 50  1  0
 13 51  1  0
 10 43  1  1
 11 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 30 72  1  1
 28 70  1  6
 26 68  1  1
 25 66  1  0
 25 67  1  0
 29 71  1  0
 27 69  1  0
 31 73  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
M  END


  Mrv1652306192123253D          

 75 78  0  0  0  0            999 V2000
   -2.0341    4.1601    4.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5134    3.4247    3.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254    3.7500    2.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801    2.3487    4.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221    1.5369    3.1074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2939    0.5148    2.6846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1121   -0.1269    1.2934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3628   -0.8458    0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -1.1626    1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539   -0.9749    2.6570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7073   -2.2785    3.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2287    0.1142    2.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4744   -1.7584    0.2153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5157   -2.1844   -0.8800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2754   -1.2918   -0.7069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3574   -0.0924   -1.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050   -2.1230   -0.9477 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2527   -1.4554   -0.4000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1634   -1.0352    1.1089 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0701   -2.3118    1.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149   -0.2974    1.4148 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5562    0.9322    0.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964    1.1457   -0.0069 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8792    1.2675    0.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1255    1.4970    0.2498 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1017    2.7924   -0.5598 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3243    2.9558   -1.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303    2.7686   -1.5423 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8365    4.0439   -2.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283    2.4461   -0.8145 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5714    2.3331   -1.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652    0.0258    2.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144    0.8444    3.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576    1.0391    5.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1676    0.2395    5.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994    4.5056    5.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064    5.0314    4.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939    3.5075    5.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557    2.1931    2.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546    1.0436    2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661   -0.2590    3.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829    0.7348    0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3790   -0.6663    3.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6188   -2.6076    2.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9607   -2.1407    4.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9673   -3.0839    3.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5799    0.3015    3.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8357    1.0577    2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0983   -0.1691    2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0398   -2.6256    0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1811   -1.0037   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747   -2.0996   -1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723   -3.2461   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583    0.5053   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912   -0.4309   -2.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972    0.5775   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8771   -2.3117   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960   -3.1132   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -0.5777   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985   -2.1406   -0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372   -2.9610    1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392   -2.0780    3.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243   -2.9031    1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336   -0.9555    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626    0.2989   -0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9099    1.5509    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3719    0.6350   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9985    3.6521    0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1713    3.7180   -1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165    2.0402   -2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777    4.0272   -2.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554    3.2776   -0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7808    2.0717   -1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504   -0.4434    3.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    1.9656    5.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 16  1  6  0  0  0
 32 33  2  0  0  0  0
  7 42  1  6  0  0  0
  5 33  1  0  0  0  0
  5  4  1  0  0  0  0
  8 15  1  0  0  0  0
 19 20  1  1  0  0  0
  7 19  1  0  0  0  0
 22 23  1  0  0  0  0
 23 30  1  0  0  0  0
  8  7  1  0  0  0  0
 19 21  1  0  0  0  0
 19 18  1  0  0  0  0
  7  6  1  0  0  0  0
 15 14  1  0  0  0  0
 23 24  1  0  0  0  0
 30 28  1  0  0  0  0
 28 26  1  0  0  0  0
 26 25  1  0  0  0  0
 25 24  1  0  0  0  0
 14 13  1  0  0  0  0
 28 29  1  0  0  0  0
 13  9  1  0  0  0  0
 26 27  1  0  0  0  0
  9  8  2  0  0  0  0
 30 31  1  0  0  0  0
 18 17  1  0  0  0  0
 23 65  1  6  0  0  0
  9 10  1  0  0  0  0
 33 34  1  0  0  0  0
 21 32  1  0  0  0  0
 34 35  2  0  0  0  0
 10 11  1  0  0  0  0
 34 75  1  0  0  0  0
  4  2  1  0  0  0  0
 10 12  1  0  0  0  0
  2  1  1  0  0  0  0
  6  5  1  0  0  0  0
  2  3  2  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 21 64  1  6  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
 32 74  1  0  0  0  0
  5 39  1  6  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 10 43  1  1  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 30 72  1  1  0  0  0
 28 70  1  6  0  0  0
 26 68  1  1  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 29 71  1  0  0  0  0
 27 69  1  0  0  0  0
 31 73  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029937

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])O[C@@]([H])(O[C@@]2([H])C([H])=C(C([H])=O)[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]3([H])C4=C(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]23C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O8/c1-14(2)17-6-7-26(4)8-9-27(5)18(22(17)26)11-20(34-15(3)29)16(12-28)10-21(27)35-25-24(32)23(31)19(30)13-33-25/h10,12,14,18-21,23-25,30-32H,6-9,11,13H2,1-5H3/t18-,19-,20-,21+,23+,24-,25+,26-,27-/m1/s1

> <INCHI_KEY>
SEBFACPAABUJNW-JGSLRZJPSA-N

> <FORMULA>
C27H40O8

> <MOLECULAR_WEIGHT>
492.609

> <EXACT_MASS>
492.272318248

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
52.42636487469827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aR,5aR,6S,9R,10aR)-8-formyl-3a,5a-dimethyl-1-(propan-2-yl)-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2H,3H,3aH,4H,5H,5aH,6H,9H,10H,10aH-cyclohepta[e]inden-9-yl acetate

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.745201015999999

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.40306463554909

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.245759001804078

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580879352097

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000002

> <JCHEM_REFRACTIVITY>
128.50149999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aR,5aR,6S,9R,10aR)-8-formyl-1-isopropyl-3a,5a-dimethyl-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2H,3H,4H,5H,6H,9H,10H,10aH-cyclohepta[e]inden-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
   -2.0341    4.1601    4.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5134    3.4247    3.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254    3.7500    2.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801    2.3487    4.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221    1.5369    3.1074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2939    0.5148    2.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121   -0.1269    1.2934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3628   -0.8458    0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -1.1626    1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539   -0.9749    2.6570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7073   -2.2785    3.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2287    0.1142    2.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4744   -1.7584    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5157   -2.1844   -0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754   -1.2918   -0.7069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3574   -0.0924   -1.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050   -2.1230   -0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2527   -1.4554   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634   -1.0352    1.1089 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0701   -2.3118    1.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149   -0.2974    1.4148 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5562    0.9322    0.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964    1.1457   -0.0069 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8792    1.2675    0.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1255    1.4970    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1017    2.7924   -0.5598 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3243    2.9558   -1.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303    2.7686   -1.5423 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8365    4.0439   -2.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283    2.4461   -0.8145 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5714    2.3331   -1.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652    0.0258    2.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144    0.8444    3.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576    1.0391    5.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1676    0.2395    5.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994    4.5056    5.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064    5.0314    4.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939    3.5075    5.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557    2.1931    2.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546    1.0436    2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661   -0.2590    3.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829    0.7348    0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3790   -0.6663    3.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6188   -2.6076    2.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9607   -2.1407    4.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9673   -3.0839    3.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5799    0.3015    3.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8357    1.0577    2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0983   -0.1691    2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0398   -2.6256    0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1811   -1.0037   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747   -2.0996   -1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723   -3.2461   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583    0.5053   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912   -0.4309   -2.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972    0.5775   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8771   -2.3117   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960   -3.1132   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -0.5777   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985   -2.1406   -0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372   -2.9610    1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392   -2.0780    3.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243   -2.9031    1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336   -0.9555    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626    0.2989   -0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9099    1.5509    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3719    0.6350   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9985    3.6521    0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1713    3.7180   -1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165    2.0402   -2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777    4.0272   -2.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554    3.2776   -0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7808    2.0717   -1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504   -0.4434    3.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    1.9656    5.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 15 17  1  0
 15 16  1  6
 32 33  2  0
  7 42  1  6
  5 33  1  0
  5  4  1  0
  8 15  1  0
 19 20  1  1
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 22 23  1  0
 23 30  1  0
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  7  6  1  0
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 14 13  1  0
 28 29  1  0
 13  9  1  0
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  9  8  2  0
 30 31  1  0
 18 17  1  0
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 33 34  1  0
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 34 35  2  0
 10 11  1  0
 34 75  1  0
  4  2  1  0
 10 12  1  0
  2  1  1  0
  6  5  1  0
  2  3  2  0
 18 59  1  0
 18 60  1  0
 17 57  1  0
 17 58  1  0
 21 64  1  6
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  6 41  1  0
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 31 73  1  0
  1 36  1  0
  1 37  1  0
  1 38  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      -2.034   4.160   4.963  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.513   3.425   3.767  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.725   3.750   2.608  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.780   2.349   4.167  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.222   1.537   3.107  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.294   0.515   2.685  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.112  -0.127   1.293  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.363  -0.846   0.753  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.572  -1.163   1.272  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.154  -0.975   2.657  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.707  -2.279   3.244  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.229   0.114   2.664  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.474  -1.758   0.215  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.516  -2.184  -0.880  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.275  -1.292  -0.707  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.357  -0.092  -1.668  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.005  -2.123  -0.948  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.253  -1.455  -0.400  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.163  -1.035   1.109  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.070  -2.312   1.982  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.515  -0.297   1.415  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.556   0.932   0.679  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.796   1.146  -0.007  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.879   1.268   0.911  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.125   1.497   0.250  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.102   2.792  -0.560  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.324   2.956  -1.278  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.930   2.769  -1.542  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.837   4.044  -2.197  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.628   2.446  -0.815  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.571   2.333  -1.781  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.765   0.026   2.857  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.014   0.844   3.614  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.458   1.039   5.021  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.168   0.240   5.622  0.00  0.00           O+0
HETATM   36  H   UNK     0      -1.199   4.506   5.579  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.606   5.031   4.633  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.694   3.507   5.541  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.056   2.193   2.274  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.255   1.044   2.688  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.366  -0.259   3.458  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.983   0.735   0.623  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.379  -0.666   3.355  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.619  -2.608   2.735  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.961  -2.141   4.302  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.967  -3.084   3.182  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.580   0.302   3.684  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.836   1.058   2.269  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.098  -0.169   2.061  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.040  -2.626   0.566  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.181  -1.004  -0.147  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.975  -2.100  -1.871  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.272  -3.246  -0.741  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.258   0.505  -1.486  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.391  -0.431  -2.709  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.497   0.578  -1.573  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.877  -2.312  -2.021  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.096  -3.113  -0.484  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.470  -0.578  -1.021  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.099  -2.141  -0.544  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.937  -2.961   1.814  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.039  -2.078   3.051  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.824  -2.903   1.764  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.334  -0.956   1.089  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.963   0.299  -0.687  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.910   1.551   1.013  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.372   0.635  -0.383  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.999   3.652   0.114  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.171   3.718  -1.873  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.117   2.040  -2.341  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.978   4.027  -2.666  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.355   3.278  -0.152  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.781   2.072  -1.268  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.650  -0.443   3.287  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.116   1.966   5.508  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   33    4    6   39                                             
CONECT    6    7    5   40   41                                             
CONECT    7   42   19    8    6                                             
CONECT    8   15    7    9                                                  
CONECT    9   13    8   10                                                  
CONECT   10    9   11   12   43                                             
CONECT   11   10   44   45   46                                             
CONECT   12   10   47   48   49                                             
CONECT   13   14    9   50   51                                             
CONECT   14   15   13   52   53                                             
CONECT   15   17   16    8   14                                             
CONECT   16   15   54   55   56                                             
CONECT   17   15   18   57   58                                             
CONECT   18   19   17   59   60                                             
CONECT   19   20    7   21   18                                             
CONECT   20   19   61   62   63                                             
CONECT   21   22   19   32   64                                             
CONECT   22   21   23                                                       
CONECT   23   22   30   24   65                                             
CONECT   24   23   25                                                       
CONECT   25   26   24   66   67                                             
CONECT   26   28   25   27   68                                             
CONECT   27   26   69                                                       
CONECT   28   30   26   29   70                                             
CONECT   29   28   71                                                       
CONECT   30   23   28   31   72                                             
CONECT   31   30   73                                                       
CONECT   32   33   21   74                                                  
CONECT   33   32    5   34                                                  
CONECT   34   33   35   75                                                  
CONECT   35   34                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   23                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   34                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  156    0
END

RDKit          3D

75 78  0  0  0  0  0  0  0  0999 V2000
   -2.0341    4.1601    4.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5134    3.4247    3.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254    3.7500    2.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801    2.3487    4.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221    1.5369    3.1074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2939    0.5148    2.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121   -0.1269    1.2934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3628   -0.8458    0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -1.1626    1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539   -0.9749    2.6570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7073   -2.2785    3.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2287    0.1142    2.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4744   -1.7584    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5157   -2.1844   -0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754   -1.2918   -0.7069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3574   -0.0924   -1.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050   -2.1230   -0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2527   -1.4554   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634   -1.0352    1.1089 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0701   -2.3118    1.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149   -0.2974    1.4148 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5562    0.9322    0.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964    1.1457   -0.0069 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8792    1.2675    0.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1255    1.4970    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1017    2.7924   -0.5598 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3243    2.9558   -1.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303    2.7686   -1.5423 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8365    4.0439   -2.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283    2.4461   -0.8145 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5714    2.3331   -1.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652    0.0258    2.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144    0.8444    3.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576    1.0391    5.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1676    0.2395    5.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994    4.5056    5.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064    5.0314    4.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939    3.5075    5.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557    2.1931    2.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546    1.0436    2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661   -0.2590    3.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829    0.7348    0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3790   -0.6663    3.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6188   -2.6076    2.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9607   -2.1407    4.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9673   -3.0839    3.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5799    0.3015    3.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8357    1.0577    2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0983   -0.1691    2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0398   -2.6256    0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1811   -1.0037   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747   -2.0996   -1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723   -3.2461   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583    0.5053   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912   -0.4309   -2.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972    0.5775   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8771   -2.3117   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960   -3.1132   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -0.5777   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985   -2.1406   -0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372   -2.9610    1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392   -2.0780    3.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243   -2.9031    1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336   -0.9555    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626    0.2989   -0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9099    1.5509    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3719    0.6350   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9985    3.6521    0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1713    3.7180   -1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165    2.0402   -2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777    4.0272   -2.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554    3.2776   -0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7808    2.0717   -1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504   -0.4434    3.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    1.9656    5.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 15 17  1  0
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 32 33  2  0
  7 42  1  6
  5 33  1  0
  5  4  1  0
  8 15  1  0
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  1 36  1  0
  1 37  1  0
  1 38  1  0
M  END

View in JSmol

Synonyms

Value	Source
(3AR,5ar,6S,9R,10ar)-8-formyl-3a,5a-dimethyl-1-(propan-2-yl)-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2H,3H,3ah,4H,5H,5ah,6H,9H,10H,10ah-cyclohepta[e]inden-9-yl acetic acid	Generator

Chemical Formula

C₂₇H₄₀O₈

Average Mass

492.6090 Da

Monoisotopic Mass

492.27232 Da

IUPAC Name

(3aR,5aR,6S,9R,10aR)-8-formyl-3a,5a-dimethyl-1-(propan-2-yl)-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2H,3H,3aH,4H,5H,5aH,6H,9H,10H,10aH-cyclohepta[e]inden-9-yl acetate

Traditional Name

(3aR,5aR,6S,9R,10aR)-8-formyl-1-isopropyl-3a,5a-dimethyl-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2H,3H,4H,5H,6H,9H,10H,10aH-cyclohepta[e]inden-9-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])O[C@@]([H])(O[C@@]2([H])C([H])=C(C([H])=O)[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]3([H])C4=C(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]23C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C27H40O8/c1-14(2)17-6-7-26(4)8-9-27(5)18(22(17)26)11-20(34-15(3)29)16(12-28)10-21(27)35-25-24(32)23(31)19(30)13-33-25/h10,12,14,18-21,23-25,30-32H,6-9,11,13H2,1-5H3/t18-,19-,20-,21+,23+,24-,25+,26-,27-/m1/s1

InChI Key

SEBFACPAABUJNW-JGSLRZJPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Agaricus bisporus	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Hericium erinaceus	JEOL database	Kenmoku, H., et al, Tetrahedron Letts. 41, 4389 (2000)
Pleurotus ostreatus	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...

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	1.75	ALOGPS
logP	1.75	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.25	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	128.5 m³·mol⁻¹	ChemAxon
Polarizability	52.43 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436964

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15886639

PDB ID

Not Available

ChEBI ID

168778

Good Scents ID

Not Available

References

General References

Kenmoku, H., et al. (2000). Kenmoku, H., et al, Tetrahedron Letts. 41, 4389 (2000). Tetrahedron Lett.

Showing NP-Card for erinacine P (NP0029937)

MOL for NP0029937 (erinacine P)

3D MOL for NP0029937 (erinacine P)

3D SDF for NP0029937 (erinacine P)

3D-SDF for NP0029937 (erinacine P)

PDB for NP0029937 (erinacine P)

3D PDB for NP0029937 (erinacine P)

SMILES for NP0029937 (erinacine P)

INCHI for NP0029937 (erinacine P)

Structure for NP0029937 (erinacine P)

3D Structure for NP0029937 (erinacine P)