NP-MRD: Showing NP-Card for physordic acid (NP0035419)

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Record Information

Version

2.0

Created at

2021-06-20 18:52:12 UTC

Updated at

2021-06-30 00:06:23 UTC

NP-MRD ID

NP0035419

Secondary Accession Numbers

None

Natural Product Identification

Common Name

physordic acid

Provided By

JEOL Database JEOL Logo

Description

(2S,3S)-2-[(1R,2S,5S,6S,7S,11R,14R,15R)-5-(acetyloxy)-2,6,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-14-yl]-3-hydroxy-6-methyl-5-methylideneheptanoic acid belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. physordic acid is found in Physalis sordida. physordic acid was first documented in 2010 (Perez-Castorena, A. -L., et al.). Based on a literature review very few articles have been published on (2S,3S)-2-[(1R,2S,5S,6S,7S,11R,14R,15R)-5-(acetyloxy)-2,6,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-14-yl]-3-hydroxy-6-methyl-5-methylideneheptanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120523D          

 84 87  0  0  0  0            999 V2000
    7.9351   -0.8661   -3.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9634    0.0455   -3.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8131   -0.1201   -2.5693 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5669   -1.5228   -1.9653 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0971   -2.4085   -2.9929 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540   -1.5681   -0.7906 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3052   -1.1936    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7374   -1.9737    1.2986 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5218    0.1264    0.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390   -0.7667   -0.9747 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4418   -1.1895   -2.2386 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9552   -0.9591   -1.9336 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9482   -0.2469   -0.5822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3041   -0.1821    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068   -0.6078   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7907   -0.3738    0.5742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6588    0.6866    1.6862 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9602    0.8316    2.5243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1722    1.1939    1.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847    1.8944    3.6316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9549    1.8644    4.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2615    3.0218    5.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962    2.8304    5.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6340    4.0685    5.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562    1.6136    4.4959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2878    1.4952    3.6602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3828    0.4145    2.5523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4594   -0.9840    3.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168    0.5230    1.6064 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2013    0.1048    2.3149 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4271    0.0218    1.3912 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1609   -0.8611    0.1571 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9207   -2.3272    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9294    1.3781   -4.3248 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0426    1.2675   -5.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3042    1.9358   -4.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9882   -1.8015   -3.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7345   -0.7121   -4.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8988    0.1871   -3.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906    0.6046   -1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5142   -1.9412   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6682   -2.2854   -3.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723   -2.6224   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0141    0.1959    1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4978    0.2957   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497   -0.6033   -3.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926   -2.2466   -2.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345   -1.9228   -1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4760   -0.3572   -2.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845    0.8077   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115   -1.0975   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547   -1.3263    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5288   -0.0359   -0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043    1.6564    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2064   -0.1273    2.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0690    1.3560    2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9849    2.1070    1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4118    0.3893    0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884    2.8801    3.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3224    2.0567    6.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7386    3.7661    6.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3355    2.5591    5.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7155    0.7061    5.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4291    2.4173    5.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818    2.4726    3.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    1.2857    4.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060   -1.0904    4.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4258   -1.1654    3.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983   -1.7952    2.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    1.5866    1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.8203    3.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -0.8675    2.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2664   -0.3670    1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037    1.0368    1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380   -3.0089   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7463   -2.6871    1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0023   -2.4441    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825    2.1262   -3.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9690    2.2344   -6.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4467    0.5412   -6.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256    0.9539   -5.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2034    2.9553   -5.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734    1.9778   -3.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7848    1.3366   -5.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  2  0  0  0  0
 13 12  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10 32  1  0  0  0  0
 18 17  1  0  0  0  0
 20 21  1  0  0  0  0
 18 19  1  0  0  0  0
 32 33  1  1  0  0  0
 27 26  1  0  0  0  0
 10  6  1  0  0  0  0
 27 28  1  1  0  0  0
  6  4  1  0  0  0  0
 29 14  1  0  0  0  0
  6  7  1  0  0  0  0
 27 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 25 20  1  0  0  0  0
  4  3  1  0  0  0  0
 25 26  1  0  0  0  0
  3  2  1  0  0  0  0
 29 30  1  0  0  0  0
  2 34  1  0  0  0  0
 14 13  1  0  0  0  0
 34 35  1  0  0  0  0
 32 31  1  0  0  0  0
  4  5  1  0  0  0  0
 31 30  1  0  0  0  0
  2  1  2  3  0  0  0
 32 13  1  0  0  0  0
 34 36  1  0  0  0  0
 20 18  1  0  0  0  0
 10 45  1  6  0  0  0
 27 29  1  0  0  0  0
 21 22  1  0  0  0  0
 17 16  1  0  0  0  0
 22 23  1  0  0  0  0
 16 15  1  0  0  0  0
 22 24  2  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 20 59  1  6  0  0  0
 18 55  1  1  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 17 54  1  6  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 15 51  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  6  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 13 50  1  6  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
  6 43  1  1  0  0  0
  4 41  1  1  0  0  0
  9 44  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
 34 78  1  1  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
  5 42  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 36 82  1  0  0  0  0
 36 83  1  0  0  0  0
 36 84  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
M  END

     RDKit          3D

 84 87  0  0  0  0  0  0  0  0999 V2000
    7.9351   -0.8661   -3.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9634    0.0455   -3.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8131   -0.1201   -2.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5669   -1.5228   -1.9653 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0971   -2.4085   -2.9929 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540   -1.5681   -0.7906 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3052   -1.1936    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7374   -1.9737    1.2986 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5218    0.1264    0.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390   -0.7667   -0.9747 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4418   -1.1895   -2.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9552   -0.9591   -1.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482   -0.2469   -0.5822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3041   -0.1821    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068   -0.6078   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7907   -0.3738    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    0.6866    1.6862 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9602    0.8316    2.5243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1722    1.1939    1.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847    1.8944    3.6316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9549    1.8644    4.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2615    3.0218    5.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962    2.8304    5.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6340    4.0685    5.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562    1.6136    4.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878    1.4952    3.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3828    0.4145    2.5523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4594   -0.9840    3.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168    0.5230    1.6064 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2013    0.1048    2.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    0.0218    1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609   -0.8611    0.1571 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9207   -2.3272    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9294    1.3781   -4.3248 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0426    1.2675   -5.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3042    1.9358   -4.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9882   -1.8015   -3.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7345   -0.7121   -4.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8988    0.1871   -3.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906    0.6046   -1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5142   -1.9412   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6682   -2.2854   -3.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723   -2.6224   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0141    0.1959    1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4978    0.2957   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497   -0.6033   -3.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926   -2.2466   -2.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345   -1.9228   -1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4760   -0.3572   -2.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845    0.8077   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115   -1.0975   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547   -1.3263    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5288   -0.0359   -0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043    1.6564    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2064   -0.1273    2.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0690    1.3560    2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9849    2.1070    1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4118    0.3893    0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884    2.8801    3.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3224    2.0567    6.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7386    3.7661    6.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3355    2.5591    5.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7155    0.7061    5.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4291    2.4173    5.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818    2.4726    3.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    1.2857    4.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060   -1.0904    4.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4258   -1.1654    3.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983   -1.7952    2.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    1.5866    1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.8203    3.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -0.8675    2.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2664   -0.3670    1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037    1.0368    1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380   -3.0089   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7463   -2.6871    1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0023   -2.4441    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825    2.1262   -3.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9690    2.2344   -6.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4467    0.5412   -6.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256    0.9539   -5.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2034    2.9553   -5.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734    1.9778   -3.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7848    1.3366   -5.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  2  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10 32  1  0
 18 17  1  0
 20 21  1  0
 18 19  1  0
 32 33  1  1
 27 26  1  0
 10  6  1  0
 27 28  1  1
  6  4  1  0
 29 14  1  0
  6  7  1  0
 27 17  1  0
  7  8  2  0
  7  9  1  0
 25 20  1  0
  4  3  1  0
 25 26  1  0
  3  2  1  0
 29 30  1  0
  2 34  1  0
 14 13  1  0
 34 35  1  0
 32 31  1  0
  4  5  1  0
 31 30  1  0
  2  1  2  3
 32 13  1  0
 34 36  1  0
 20 18  1  0
 10 45  1  6
 27 29  1  0
 21 22  1  0
 17 16  1  0
 22 23  1  0
 16 15  1  0
 22 24  2  0
 25 63  1  0
 25 64  1  0
 20 59  1  6
 18 55  1  1
 26 65  1  0
 26 66  1  0
 17 54  1  6
 16 52  1  0
 16 53  1  0
 15 51  1  0
 19 56  1  0
 19 57  1  0
 19 58  1  0
 28 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  6
 31 73  1  0
 31 74  1  0
 30 71  1  0
 30 72  1  0
 13 50  1  6
 12 48  1  0
 12 49  1  0
 11 46  1  0
 11 47  1  0
 33 75  1  0
 33 76  1  0
 33 77  1  0
  6 43  1  1
  4 41  1  1
  9 44  1  0
  3 39  1  0
  3 40  1  0
 34 78  1  1
 35 79  1  0
 35 80  1  0
 35 81  1  0
  5 42  1  0
  1 37  1  0
  1 38  1  0
 36 82  1  0
 36 83  1  0
 36 84  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
M  END


  Mrv1652306202120523D          

 84 87  0  0  0  0            999 V2000
    7.9351   -0.8661   -3.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9634    0.0455   -3.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8131   -0.1201   -2.5693 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5669   -1.5228   -1.9653 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0971   -2.4085   -2.9929 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540   -1.5681   -0.7906 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3052   -1.1936    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7374   -1.9737    1.2986 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5218    0.1264    0.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390   -0.7667   -0.9747 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4418   -1.1895   -2.2386 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9552   -0.9591   -1.9336 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9482   -0.2469   -0.5822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3041   -0.1821    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068   -0.6078   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7907   -0.3738    0.5742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6588    0.6866    1.6862 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9602    0.8316    2.5243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1722    1.1939    1.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847    1.8944    3.6316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9549    1.8644    4.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2615    3.0218    5.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962    2.8304    5.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6340    4.0685    5.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562    1.6136    4.4959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2878    1.4952    3.6602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3828    0.4145    2.5523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4594   -0.9840    3.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168    0.5230    1.6064 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2013    0.1048    2.3149 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4271    0.0218    1.3912 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1609   -0.8611    0.1571 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9207   -2.3272    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9294    1.3781   -4.3248 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0426    1.2675   -5.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3042    1.9358   -4.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9882   -1.8015   -3.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7345   -0.7121   -4.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8988    0.1871   -3.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906    0.6046   -1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5142   -1.9412   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6682   -2.2854   -3.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723   -2.6224   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0141    0.1959    1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4978    0.2957   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497   -0.6033   -3.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926   -2.2466   -2.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345   -1.9228   -1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4760   -0.3572   -2.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845    0.8077   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115   -1.0975   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547   -1.3263    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5288   -0.0359   -0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043    1.6564    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2064   -0.1273    2.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0690    1.3560    2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9849    2.1070    1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4118    0.3893    0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884    2.8801    3.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3224    2.0567    6.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7386    3.7661    6.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3355    2.5591    5.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7155    0.7061    5.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4291    2.4173    5.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818    2.4726    3.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    1.2857    4.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060   -1.0904    4.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4258   -1.1654    3.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983   -1.7952    2.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    1.5866    1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.8203    3.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -0.8675    2.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2664   -0.3670    1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037    1.0368    1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380   -3.0089   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7463   -2.6871    1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0023   -2.4441    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825    2.1262   -3.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9690    2.2344   -6.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4467    0.5412   -6.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256    0.9539   -5.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2034    2.9553   -5.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734    1.9778   -3.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7848    1.3366   -5.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  2  0  0  0  0
 13 12  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10 32  1  0  0  0  0
 18 17  1  0  0  0  0
 20 21  1  0  0  0  0
 18 19  1  0  0  0  0
 32 33  1  1  0  0  0
 27 26  1  0  0  0  0
 10  6  1  0  0  0  0
 27 28  1  1  0  0  0
  6  4  1  0  0  0  0
 29 14  1  0  0  0  0
  6  7  1  0  0  0  0
 27 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 25 20  1  0  0  0  0
  4  3  1  0  0  0  0
 25 26  1  0  0  0  0
  3  2  1  0  0  0  0
 29 30  1  0  0  0  0
  2 34  1  0  0  0  0
 14 13  1  0  0  0  0
 34 35  1  0  0  0  0
 32 31  1  0  0  0  0
  4  5  1  0  0  0  0
 31 30  1  0  0  0  0
  2  1  2  3  0  0  0
 32 13  1  0  0  0  0
 34 36  1  0  0  0  0
 20 18  1  0  0  0  0
 10 45  1  6  0  0  0
 27 29  1  0  0  0  0
 21 22  1  0  0  0  0
 17 16  1  0  0  0  0
 22 23  1  0  0  0  0
 16 15  1  0  0  0  0
 22 24  2  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 20 59  1  6  0  0  0
 18 55  1  1  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 17 54  1  6  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 15 51  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  6  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 13 50  1  6  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
  6 43  1  1  0  0  0
  4 41  1  1  0  0  0
  9 44  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
 34 78  1  1  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
  5 42  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 36 82  1  0  0  0  0
 36 83  1  0  0  0  0
 36 84  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035419

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])([C@@]([H])(O[H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])C3=C([H])C([H])([H])[C@@]4([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O5/c1-17(2)18(3)16-26(33)28(29(34)35)25-11-10-23-21-8-9-22-19(4)27(36-20(5)32)13-15-30(22,6)24(21)12-14-31(23,25)7/h8,17,19,22-28,33H,3,9-16H2,1-2,4-7H3,(H,34,35)/t19-,22-,23-,24-,25+,26-,27-,28-,30-,31-/m0/s1

> <INCHI_KEY>
YJMLVTXMUFPNTN-KEFZKFPISA-N

> <FORMULA>
C31H48O5

> <MOLECULAR_WEIGHT>
500.72

> <EXACT_MASS>
500.350174646

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
59.681575833363894

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-[(1R,2S,5S,6S,7S,11R,14R,15R)-5-(acetyloxy)-2,6,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-3-hydroxy-6-methyl-5-methylideneheptanoic acid

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
5.563274902666668

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.893071989631032

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.713752646736782

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9661073300344283

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
141.7725

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-[(1R,2S,5S,6S,7S,11R,14R,15R)-5-(acetyloxy)-2,6,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-3-hydroxy-6-methyl-5-methylideneheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 87  0  0  0  0  0  0  0  0999 V2000
    7.9351   -0.8661   -3.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9634    0.0455   -3.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8131   -0.1201   -2.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5669   -1.5228   -1.9653 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0971   -2.4085   -2.9929 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540   -1.5681   -0.7906 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3052   -1.1936    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7374   -1.9737    1.2986 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4594   -0.9840    3.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168    0.5230    1.6064 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2013    0.1048    2.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    0.0218    1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609   -0.8611    0.1571 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9207   -2.3272    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9294    1.3781   -4.3248 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0426    1.2675   -5.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3042    1.9358   -4.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9882   -1.8015   -3.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7345   -0.7121   -4.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8988    0.1871   -3.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906    0.6046   -1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5142   -1.9412   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6682   -2.2854   -3.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723   -2.6224   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0141    0.1959    1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4978    0.2957   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497   -0.6033   -3.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926   -2.2466   -2.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345   -1.9228   -1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4760   -0.3572   -2.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845    0.8077   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115   -1.0975   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547   -1.3263    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5288   -0.0359   -0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043    1.6564    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2064   -0.1273    2.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0690    1.3560    2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9849    2.1070    1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4118    0.3893    0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884    2.8801    3.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3224    2.0567    6.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7386    3.7661    6.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3355    2.5591    5.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7155    0.7061    5.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4291    2.4173    5.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818    2.4726    3.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    1.2857    4.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060   -1.0904    4.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4258   -1.1654    3.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983   -1.7952    2.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    1.5866    1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.8203    3.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -0.8675    2.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2664   -0.3670    1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037    1.0368    1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380   -3.0089   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7463   -2.6871    1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0023   -2.4441    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825    2.1262   -3.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9690    2.2344   -6.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4467    0.5412   -6.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256    0.9539   -5.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2034    2.9553   -5.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734    1.9778   -3.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7848    1.3366   -5.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  2  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10 32  1  0
 18 17  1  0
 20 21  1  0
 18 19  1  0
 32 33  1  1
 27 26  1  0
 10  6  1  0
 27 28  1  1
  6  4  1  0
 29 14  1  0
  6  7  1  0
 27 17  1  0
  7  8  2  0
  7  9  1  0
 25 20  1  0
  4  3  1  0
 25 26  1  0
  3  2  1  0
 29 30  1  0
  2 34  1  0
 14 13  1  0
 34 35  1  0
 32 31  1  0
  4  5  1  0
 31 30  1  0
  2  1  2  3
 32 13  1  0
 34 36  1  0
 20 18  1  0
 10 45  1  6
 27 29  1  0
 21 22  1  0
 17 16  1  0
 22 23  1  0
 16 15  1  0
 22 24  2  0
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 15 51  1  0
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 30 71  1  0
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 12 48  1  0
 12 49  1  0
 11 46  1  0
 11 47  1  0
 33 75  1  0
 33 76  1  0
 33 77  1  0
  6 43  1  1
  4 41  1  1
  9 44  1  0
  3 39  1  0
  3 40  1  0
 34 78  1  1
 35 79  1  0
 35 80  1  0
 35 81  1  0
  5 42  1  0
  1 37  1  0
  1 38  1  0
 36 82  1  0
 36 83  1  0
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 23 60  1  0
 23 61  1  0
 23 62  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       7.935  -0.866  -3.758  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.963   0.046  -3.568  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.813  -0.120  -2.569  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.567  -1.523  -1.965  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.097  -2.409  -2.993  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.554  -1.568  -0.791  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.305  -1.194   0.465  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.737  -1.974   1.299  0.00  0.00           O+0
HETATM    9  O   UNK     0       5.522   0.126   0.607  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.239  -0.767  -0.975  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.442  -1.190  -2.239  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.955  -0.959  -1.934  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.948  -0.247  -0.582  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.304  -0.182   0.260  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.507  -0.608  -0.165  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.791  -0.374   0.574  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.659   0.687   1.686  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.960   0.832   2.524  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.172   1.194   1.649  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.785   1.894   3.632  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.955   1.864   4.476  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.261   3.022   5.123  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.496   2.830   5.949  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.634   4.069   5.052  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.556   1.614   4.496  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.288   1.495   3.660  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.383   0.415   2.552  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.459  -0.984   3.224  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.117   0.523   1.606  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.201   0.105   2.315  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.427   0.022   1.391  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.161  -0.861   0.157  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.921  -2.327   0.594  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.929   1.378  -4.325  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.043   1.268  -5.569  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.304   1.936  -4.716  0.00  0.00           C+0
HETATM   37  H   UNK     0       7.988  -1.802  -3.212  0.00  0.00           H+0
HETATM   38  H   UNK     0       8.735  -0.712  -4.477  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.899   0.187  -3.089  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.991   0.605  -1.768  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.514  -1.941  -1.605  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.668  -2.285  -3.772  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.272  -2.622  -0.662  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.014   0.196   1.453  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.498   0.296  -1.091  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.750  -0.603  -3.110  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.593  -2.247  -2.483  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.435  -1.923  -1.895  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.476  -0.357  -2.713  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.185   0.808  -0.806  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.611  -1.097  -1.129  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.155  -1.326   0.976  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.529  -0.036  -0.162  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.504   1.656   1.186  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.206  -0.127   2.998  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.069   1.356   2.256  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.985   2.107   1.074  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.412   0.389   0.948  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.688   2.880   3.156  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.322   2.057   6.701  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.739   3.766   6.461  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.335   2.559   5.304  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.716   0.706   5.091  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.429   2.417   5.231  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.082   2.473   3.204  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.448   1.286   4.333  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.706  -1.090   4.012  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.426  -1.165   3.702  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.298  -1.795   2.507  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.004   1.587   1.347  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.429   0.820   3.114  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.090  -0.868   2.804  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.266  -0.367   1.976  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.704   1.037   1.079  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.838  -3.009  -0.259  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.746  -2.687   1.218  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.002  -2.444   1.177  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.482   2.126  -3.656  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.969   2.234  -6.078  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.447   0.541  -6.283  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.026   0.954  -5.311  0.00  0.00           H+0
HETATM   82  H   UNK     0       8.203   2.955  -5.105  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.973   1.978  -3.849  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.785   1.337  -5.496  0.00  0.00           H+0
CONECT    1    2   37   38                                                  
CONECT    2    3   34    1                                                  
CONECT    3    4    2   39   40                                             
CONECT    4    6    3    5   41                                             
CONECT    5    4   42                                                       
CONECT    6   10    4    7   43                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   44                                                       
CONECT   10   11   32    6   45                                             
CONECT   11   12   10   46   47                                             
CONECT   12   13   11   48   49                                             
CONECT   13   12   14   32   50                                             
CONECT   14   15   29   13                                                  
CONECT   15   14   16   51                                                  
CONECT   16   17   15   52   53                                             
CONECT   17   18   27   16   54                                             
CONECT   18   17   19   20   55                                             
CONECT   19   18   56   57   58                                             
CONECT   20   21   25   18   59                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   60   61   62                                             
CONECT   24   22                                                            
CONECT   25   20   26   63   64                                             
CONECT   26   27   25   65   66                                             
CONECT   27   26   28   17   29                                             
CONECT   28   27   67   68   69                                             
CONECT   29   14   30   27   70                                             
CONECT   30   29   31   71   72                                             
CONECT   31   32   30   73   74                                             
CONECT   32   10   33   31   13                                             
CONECT   33   32   75   76   77                                             
CONECT   34    2   35   36   78                                             
CONECT   35   34   79   80   81                                             
CONECT   36   34   82   83   84                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   33                                                            
CONECT   76   33                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   36                                                            
CONECT   84   36                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  174    0
END

RDKit          3D

84 87  0  0  0  0  0  0  0  0999 V2000
    7.9351   -0.8661   -3.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9634    0.0455   -3.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5669   -1.5228   -1.9653 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0971   -2.4085   -2.9929 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9552   -0.9591   -1.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482   -0.2469   -0.5822 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.7155    0.7061    5.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4291    2.4173    5.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  3
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 23 62  1  0
M  END

View in JSmol

Synonyms

Value	Source
(2S,3S)-2-[(1R,2S,5S,6S,7S,11R,14R,15R)-5-(Acetyloxy)-2,6,15-trimethyltetracyclo[8.7.0.0,.0,]heptadec-9-en-14-yl]-3-hydroxy-6-methyl-5-methylideneheptanoate	Generator

Chemical Formula

C₃₁H₄₈O₅

Average Mass

500.7200 Da

Monoisotopic Mass

500.35017 Da

IUPAC Name

(2S,3S)-2-[(1R,2S,5S,6S,7S,11R,14R,15R)-5-(acetyloxy)-2,6,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-3-hydroxy-6-methyl-5-methylideneheptanoic acid

Traditional Name

(2S,3S)-2-[(1R,2S,5S,6S,7S,11R,14R,15R)-5-(acetyloxy)-2,6,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-3-hydroxy-6-methyl-5-methylideneheptanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]([H])([C@@]([H])(O[H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])C3=C([H])C([H])([H])[C@@]4([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C31H48O5/c1-17(2)18(3)16-26(33)28(29(34)35)25-11-10-23-21-8-9-22-19(4)27(36-20(5)32)13-15-30(22,6)24(21)12-14-31(23,25)7/h8,17,19,22-28,33H,3,9-16H2,1-2,4-7H3,(H,34,35)/t19-,22-,23-,24-,25+,26-,27-,28-,30-,31-/m0/s1

InChI Key

YJMLVTXMUFPNTN-KEFZKFPISA-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
Physalis sordida	JEOL database	Perez-Castorena, A. -L., et al, J. Nat. Prod. 73, 1271 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Monohydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Monohydroxy bile acid, alcohol, or derivatives
22-hydroxysteroid
Steroid ester
Steroid acid
Hydroxysteroid
Delta-7-steroid
Medium-chain hydroxy acid
Medium-chain fatty acid
Beta-hydroxy acid
Hydroxy fatty acid
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Hydroxy acid
Fatty acyl
Fatty acid
Secondary alcohol
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.71	ALOGPS
logP	5.56	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.71	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	141.77 m³·mol⁻¹	ChemAxon
Polarizability	59.68 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46872006

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Perez-Castorena, A. -L., et al. (2010). Perez-Castorena, A. -L., et al, J. Nat. Prod. 73, 1271 (2010). J. Nat. Prod..

Showing NP-Card for physordic acid (NP0035419)

MOL for NP0035419 (physordic acid)

3D MOL for NP0035419 (physordic acid)

3D SDF for NP0035419 (physordic acid)

3D-SDF for NP0035419 (physordic acid)

PDB for NP0035419 (physordic acid)

3D PDB for NP0035419 (physordic acid)

SMILES for NP0035419 (physordic acid)

INCHI for NP0035419 (physordic acid)

Structure for NP0035419 (physordic acid)

3D Structure for NP0035419 (physordic acid)