NP-MRD: Showing NP-Card for Squalestatin V (NP0022702)

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Record Information

Version

2.0

Created at

2021-01-06 07:53:13 UTC

Updated at

2021-07-15 17:39:45 UTC

NP-MRD ID

NP0022702

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Squalestatin V

Provided By

NPAtlas

Description

Squalestatin V is found in Phoma sp. Based on a literature review very few articles have been published on Squalestatin V.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108103D          

 90 92  0  0  0  0            999 V2000
    5.5361    4.9732    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5929    3.9047    0.8884 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7004    2.9495   -0.2466 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0672    3.7519   -1.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4661    2.1748   -0.5692 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0229    1.3459    0.5767 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0890    0.3414    1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    2.1173    1.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    0.4592    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9799   -0.3775   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9168   -1.2654   -1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612   -2.0150   -2.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697   -1.3571   -0.7314 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518   -2.2141   -1.1761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5738   -1.4923   -1.6643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6223   -1.4568   -3.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635   -2.4254   -1.1047 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9744   -1.7214   -0.9462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9603   -0.5469   -0.0143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3279    0.0814    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9698    0.6361   -1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0174    0.1701    1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3772    0.8001    1.2316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3211   -0.2968    1.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4042    1.9801    2.1738 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4002    2.9579    1.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7383    3.9512    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8255    4.8605    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5156    4.7419    0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1374    3.7714    1.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0810    2.8854    2.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370   -3.4351   -1.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305   -4.5194   -1.9602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8139   -5.7675   -2.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590   -5.6718   -2.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2210   -7.0338   -2.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916   -4.5866   -0.7847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7679   -5.2915    0.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532   -5.3275   -1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5005   -6.3734   -0.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -4.8849   -2.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367   -3.1968   -0.1978 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9999   -3.3382    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427   -3.1119    2.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -3.7514    0.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615   -2.7764    0.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623    4.5718    0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855    5.6704   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431    5.4940    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5724    4.4582    0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    3.4659    1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5788    2.2892   -0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0930    4.1378   -1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3331    4.5272   -1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0437    2.9887   -2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5776    1.5621   -1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426    2.9202   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0170    0.8727    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7264   -0.1633    1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2343   -0.4448    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6874    1.6433    2.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408    0.5070    0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9525   -0.3613   -1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788   -2.7749   -2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622   -0.4662   -1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   -2.1619   -3.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3614   -1.3765   -1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931   -2.4650   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630    0.2499   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7244   -0.8934    1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8443    0.0112   -1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2130    1.7123   -1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2167    0.5763   -1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5412   -0.2369    2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6756    1.0567    0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0463   -1.1933    1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3715   -0.0152    1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0374   -0.5714    2.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1899    1.6931    3.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4118    2.4483    2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7713    3.9994    0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1222    5.6294   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031    5.4617    0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220    3.6920    1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132    2.0974    2.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -4.4606   -2.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660   -7.5474   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199   -5.0132    0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089   -4.9668   -2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1118   -3.2432    1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  1  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 17 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 42 46  1  0  0  0  0
 42 14  1  0  0  0  0
 46 17  1  0  0  0  0
 31 26  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  2 50  1  0  0  0  0
  2 51  1  0  0  0  0
  3 52  1  1  0  0  0
  4 53  1  0  0  0  0
  4 54  1  0  0  0  0
  4 55  1  0  0  0  0
  5 56  1  0  0  0  0
  5 57  1  0  0  0  0
  7 58  1  0  0  0  0
  7 59  1  0  0  0  0
  7 60  1  0  0  0  0
  8 61  1  0  0  0  0
  9 62  1  0  0  0  0
 10 63  1  0  0  0  0
 14 64  1  6  0  0  0
 15 65  1  1  0  0  0
 16 66  1  0  0  0  0
 18 67  1  0  0  0  0
 18 68  1  0  0  0  0
 19 69  1  0  0  0  0
 19 70  1  0  0  0  0
 21 71  1  0  0  0  0
 21 72  1  0  0  0  0
 21 73  1  0  0  0  0
 22 74  1  0  0  0  0
 23 75  1  6  0  0  0
 24 76  1  0  0  0  0
 24 77  1  0  0  0  0
 24 78  1  0  0  0  0
 25 79  1  0  0  0  0
 25 80  1  0  0  0  0
 27 81  1  0  0  0  0
 28 82  1  0  0  0  0
 29 83  1  0  0  0  0
 30 84  1  0  0  0  0
 31 85  1  0  0  0  0
 33 86  1  6  0  0  0
 36 87  1  0  0  0  0
 38 88  1  0  0  0  0
 41 89  1  0  0  0  0
 45 90  1  0  0  0  0
M  END

     RDKit          3D

 90 92  0  0  0  0  0  0  0  0999 V2000
    5.5361    4.9732    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5929    3.9047    0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004    2.9495   -0.2466 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0672    3.7519   -1.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4661    2.1748   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    1.3459    0.5767 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0890    0.3414    1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    2.1173    1.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    0.4592    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9799   -0.3775   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9168   -1.2654   -1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612   -2.0150   -2.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697   -1.3571   -0.7314 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518   -2.2141   -1.1761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5738   -1.4923   -1.6643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6223   -1.4568   -3.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635   -2.4254   -1.1047 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9744   -1.7214   -0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603   -0.5469   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3279    0.0814    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9698    0.6361   -1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0174    0.1701    1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3772    0.8001    1.2316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3211   -0.2968    1.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4042    1.9801    2.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4002    2.9579    1.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7383    3.9512    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8255    4.8605    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5156    4.7419    0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1374    3.7714    1.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0810    2.8854    2.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370   -3.4351   -1.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305   -4.5194   -1.9602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8139   -5.7675   -2.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590   -5.6718   -2.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2210   -7.0338   -2.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916   -4.5866   -0.7847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7679   -5.2915    0.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532   -5.3275   -1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5005   -6.3734   -0.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -4.8849   -2.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367   -3.1968   -0.1978 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9999   -3.3382    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427   -3.1119    2.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -3.7514    0.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615   -2.7764    0.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623    4.5718    0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855    5.6704   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431    5.4940    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5724    4.4582    0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    3.4659    1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5788    2.2892   -0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0930    4.1378   -1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3331    4.5272   -1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0437    2.9887   -2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5776    1.5621   -1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426    2.9202   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0170    0.8727    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7264   -0.1633    1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2343   -0.4448    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6874    1.6433    2.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408    0.5070    0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9525   -0.3613   -1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788   -2.7749   -2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622   -0.4662   -1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   -2.1619   -3.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3614   -1.3765   -1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931   -2.4650   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630    0.2499   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3583   -4.4606   -2.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7199   -5.0132    0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089   -4.9668   -2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1118   -3.2432    1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  1
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 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
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 29 30  1  0
 30 31  2  0
 17 32  1  0
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 33 34  1  0
 34 35  2  0
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 42 43  1  1
 43 44  2  0
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 42 14  1  0
 46 17  1  0
 31 26  1  0
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  7 59  1  0
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 30 84  1  0
 31 85  1  0
 33 86  1  6
 36 87  1  0
 38 88  1  0
 41 89  1  0
 45 90  1  0
M  END


  Mrv1652307042108103D          

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    7.0672    3.7519   -1.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0229    1.3459    0.5767 C   0  0  1  0  0  0  0  0  0  0  0  0
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 37 42  1  0  0  0  0
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 42 46  1  0  0  0  0
 42 14  1  0  0  0  0
 46 17  1  0  0  0  0
 31 26  1  0  0  0  0
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  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  2 50  1  0  0  0  0
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  3 52  1  1  0  0  0
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  7 60  1  0  0  0  0
  8 61  1  0  0  0  0
  9 62  1  0  0  0  0
 10 63  1  0  0  0  0
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 31 85  1  0  0  0  0
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 41 89  1  0  0  0  0
 45 90  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022702

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@]2(O[C@](C(=O)O[H])([C@]([H])(OC(=O)C(\[H])=C(/[H])[C@@](O[H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]2([H])O[H])[C@]1(O[H])C(=O)O[H])C([H])([H])C([H])([H])C(=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H44O13/c1-6-19(2)18-30(5,42)14-13-23(34)44-25-24(35)31(15-12-20(3)16-21(4)17-22-10-8-7-9-11-22)45-26(27(36)37)32(43,28(38)39)33(25,46-31)29(40)41/h7-11,13-14,16,19,21,24-26,35,42-43H,6,12,15,17-18H2,1-5H3,(H,36,37)(H,38,39)(H,40,41)/b14-13+,20-16+/t19-,21+,24+,25+,26+,30-,31-,32+,33-/m0/s1

> <INCHI_KEY>
CFPDXPJILKOANL-MSEFWFOLSA-N

> <FORMULA>
C33H44O13

> <MOLECULAR_WEIGHT>
648.702

> <EXACT_MASS>
648.278191477

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
66.36243405050965

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,4S,5R,6R,7R)-1-[(3E,5S)-5-benzyl-3-methylhex-3-en-1-yl]-4,7-dihydroxy-6-{[(2E,4R,6S)-4-hydroxy-4,6-dimethyloct-2-enoyl]oxy}-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
4.673852830666666

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.317343831272198

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4055041662071837

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9665496999900665

> <JCHEM_POLAR_SURFACE_AREA>
217.34999999999997

> <JCHEM_REFRACTIVITY>
161.60880000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,4S,5R,6R,7R)-1-[(3E,5S)-5-benzyl-3-methylhex-3-en-1-yl]-4,7-dihydroxy-6-{[(2E,4R,6S)-4-hydroxy-4,6-dimethyloct-2-enoyl]oxy}-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 92  0  0  0  0  0  0  0  0999 V2000
    5.5361    4.9732    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5929    3.9047    0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004    2.9495   -0.2466 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0672    3.7519   -1.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4661    2.1748   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    1.3459    0.5767 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0890    0.3414    1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    2.1173    1.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    0.4592    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9799   -0.3775   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9168   -1.2654   -1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612   -2.0150   -2.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697   -1.3571   -0.7314 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518   -2.2141   -1.1761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5738   -1.4923   -1.6643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6223   -1.4568   -3.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635   -2.4254   -1.1047 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9744   -1.7214   -0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603   -0.5469   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3279    0.0814    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9698    0.6361   -1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0174    0.1701    1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3772    0.8001    1.2316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3211   -0.2968    1.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4042    1.9801    2.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4002    2.9579    1.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7383    3.9512    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8255    4.8605    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5156    4.7419    0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1374    3.7714    1.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0810    2.8854    2.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370   -3.4351   -1.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305   -4.5194   -1.9602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8139   -5.7675   -2.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590   -5.6718   -2.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2210   -7.0338   -2.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916   -4.5866   -0.7847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7679   -5.2915    0.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532   -5.3275   -1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5005   -6.3734   -0.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -4.8849   -2.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367   -3.1968   -0.1978 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9999   -3.3382    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427   -3.1119    2.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -3.7514    0.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615   -2.7764    0.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623    4.5718    0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855    5.6704   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431    5.4940    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5724    4.4582    0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    3.4659    1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5788    2.2892   -0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0930    4.1378   -1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3331    4.5272   -1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0437    2.9887   -2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5776    1.5621   -1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426    2.9202   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0170    0.8727    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7264   -0.1633    1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2343   -0.4448    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6874    1.6433    2.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408    0.5070    0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9525   -0.3613   -1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788   -2.7749   -2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622   -0.4662   -1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   -2.1619   -3.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3614   -1.3765   -1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931   -2.4650   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630    0.2499   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7244   -0.8934    1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8443    0.0112   -1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2130    1.7123   -1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2167    0.5763   -1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5412   -0.2369    2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6756    1.0567    0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0463   -1.1933    1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3715   -0.0152    1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0374   -0.5714    2.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1899    1.6931    3.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4118    2.4483    2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7713    3.9994    0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1222    5.6294   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031    5.4617    0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220    3.6920    1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132    2.0974    2.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -4.4606   -2.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660   -7.5474   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199   -5.0132    0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089   -4.9668   -2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1118   -3.2432    1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  1
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 17 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 33 37  1  0
 37 38  1  1
 37 39  1  0
 39 40  2  0
 39 41  1  0
 37 42  1  0
 42 43  1  1
 43 44  2  0
 43 45  1  0
 42 46  1  0
 42 14  1  0
 46 17  1  0
 31 26  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  1
  4 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  7 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  0
  9 62  1  0
 10 63  1  0
 14 64  1  6
 15 65  1  1
 16 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 21 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  0
 23 75  1  6
 24 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
 27 81  1  0
 28 82  1  0
 29 83  1  0
 30 84  1  0
 31 85  1  0
 33 86  1  6
 36 87  1  0
 38 88  1  0
 41 89  1  0
 45 90  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       5.536   4.973   0.694  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.593   3.905   0.888  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.700   2.950  -0.247  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.067   3.752  -1.493  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.466   2.175  -0.569  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.023   1.346   0.577  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.089   0.341   1.018  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.661   2.117   1.643  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.853   0.459   0.184  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.980  -0.378  -0.835  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.917  -1.265  -1.287  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.161  -2.015  -2.272  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.670  -1.357  -0.731  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.652  -2.214  -1.176  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.574  -1.492  -1.664  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.622  -1.457  -3.054  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.664  -2.425  -1.105  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.974  -1.721  -0.946  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.960  -0.547  -0.014  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.328   0.081   0.055  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.970   0.636  -1.164  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.017   0.170   1.187  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.377   0.800   1.232  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.321  -0.297   1.719  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.404   1.980   2.174  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.400   2.958   1.666  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.738   3.951   0.776  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.825   4.861   0.292  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.516   4.742   0.743  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.137   3.771   1.627  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.081   2.885   2.083  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.837  -3.435  -1.990  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.030  -4.519  -1.960  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.814  -5.768  -2.144  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.059  -5.672  -2.294  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.221  -7.034  -2.156  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.092  -4.587  -0.785  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.768  -5.292   0.234  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.153  -5.327  -1.043  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.500  -6.373  -0.411  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.021  -4.885  -2.027  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.137  -3.197  -0.198  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.000  -3.338   0.977  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.643  -3.112   2.158  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.307  -3.751   0.783  0.00  0.00           O+0
HETATM   46  O   UNK     0      -1.161  -2.776   0.148  0.00  0.00           O+0
HETATM   47  H   UNK     0       4.562   4.572   0.411  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.886   5.670  -0.097  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.443   5.494   1.680  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.572   4.458   0.923  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.471   3.466   1.881  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.579   2.289  -0.064  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.093   4.138  -1.366  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.333   4.527  -1.713  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.044   2.989  -2.325  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.578   1.562  -1.489  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.643   2.920  -0.770  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.017   0.873   1.298  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.726  -0.163   1.950  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.234  -0.445   0.264  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.687   1.643   2.528  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.941   0.507   0.720  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.952  -0.361  -1.324  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.079  -2.775  -2.057  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.662  -0.466  -1.292  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.069  -2.162  -3.481  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.361  -1.377  -1.924  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.693  -2.465  -0.549  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.263   0.250  -0.261  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.724  -0.893   1.014  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.844   0.011  -1.425  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.213   1.712  -1.028  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.217   0.576  -1.988  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.541  -0.237   2.072  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.676   1.057   0.215  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.046  -1.193   1.089  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.371  -0.015   1.599  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.037  -0.571   2.760  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.190   1.693   3.208  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.412   2.448   2.050  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.771   3.999   0.457  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.122   5.629  -0.405  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.803   5.462   0.357  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.122   3.692   1.967  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.813   2.097   2.789  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.358  -4.461  -2.869  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.166  -7.547  -1.274  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.720  -5.013   0.163  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.009  -4.967  -2.027  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.112  -3.243   1.124  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3   50   51                                             
CONECT    3    2    4    5   52                                             
CONECT    4    3   53   54   55                                             
CONECT    5    3    6   56   57                                             
CONECT    6    5    7    8    9                                             
CONECT    7    6   58   59   60                                             
CONECT    8    6   61                                                       
CONECT    9    6   10   62                                                  
CONECT   10    9   11   63                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   42   64                                             
CONECT   15   14   16   17   65                                             
CONECT   16   15   66                                                       
CONECT   17   15   18   32   46                                             
CONECT   18   17   19   67   68                                             
CONECT   19   18   20   69   70                                             
CONECT   20   19   21   22                                                  
CONECT   21   20   71   72   73                                             
CONECT   22   20   23   74                                                  
CONECT   23   22   24   25   75                                             
CONECT   24   23   76   77   78                                             
CONECT   25   23   26   79   80                                             
CONECT   26   25   27   31                                                  
CONECT   27   26   28   81                                                  
CONECT   28   27   29   82                                                  
CONECT   29   28   30   83                                                  
CONECT   30   29   31   84                                                  
CONECT   31   30   26   85                                                  
CONECT   32   17   33                                                       
CONECT   33   32   34   37   86                                             
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   87                                                       
CONECT   37   33   38   39   42                                             
CONECT   38   37   88                                                       
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   89                                                       
CONECT   42   37   43   46   14                                             
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   90                                                       
CONECT   46   42   17                                                       
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    2                                                            
CONECT   51    2                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    4                                                            
CONECT   56    5                                                            
CONECT   57    5                                                            
CONECT   58    7                                                            
CONECT   59    7                                                            
CONECT   60    7                                                            
CONECT   61    8                                                            
CONECT   62    9                                                            
CONECT   63   10                                                            
CONECT   64   14                                                            
CONECT   65   15                                                            
CONECT   66   16                                                            
CONECT   67   18                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   19                                                            
CONECT   71   21                                                            
CONECT   72   21                                                            
CONECT   73   21                                                            
CONECT   74   22                                                            
CONECT   75   23                                                            
CONECT   76   24                                                            
CONECT   77   24                                                            
CONECT   78   24                                                            
CONECT   79   25                                                            
CONECT   80   25                                                            
CONECT   81   27                                                            
CONECT   82   28                                                            
CONECT   83   29                                                            
CONECT   84   30                                                            
CONECT   85   31                                                            
CONECT   86   33                                                            
CONECT   87   36                                                            
CONECT   88   38                                                            
CONECT   89   41                                                            
CONECT   90   45                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  184    0
END

RDKit          3D

90 92  0  0  0  0  0  0  0  0999 V2000
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    6.5929    3.9047    0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0229    1.3459    0.5767 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.8370   -3.4351   -1.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0305   -4.5194   -1.9602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8139   -5.7675   -2.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590   -5.6718   -2.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2210   -7.0338   -2.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916   -4.5866   -0.7847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7679   -5.2915    0.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532   -5.3275   -1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5005   -6.3734   -0.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -4.8849   -2.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367   -3.1968   -0.1978 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9999   -3.3382    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427   -3.1119    2.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -3.7514    0.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8855    5.6704   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6426    2.9202   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0170    0.8727    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7264   -0.1633    1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2343   -0.4448    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6874    1.6433    2.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408    0.5070    0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9525   -0.3613   -1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788   -2.7749   -2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622   -0.4662   -1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   -2.1619   -3.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3614   -1.3765   -1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931   -2.4650   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630    0.2499   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7244   -0.8934    1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8443    0.0112   -1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2130    1.7123   -1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5412   -0.2369    2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6756    1.0567    0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3583   -4.4606   -2.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660   -7.5474   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0089   -4.9668   -2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1118   -3.2432    1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  1
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
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 13 14  1  0
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 15 16  1  0
 15 17  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 17 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 33 37  1  0
 37 38  1  1
 37 39  1  0
 39 40  2  0
 39 41  1  0
 37 42  1  0
 42 43  1  1
 43 44  2  0
 43 45  1  0
 42 46  1  0
 42 14  1  0
 46 17  1  0
 31 26  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  1
  4 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  7 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  0
  9 62  1  0
 10 63  1  0
 14 64  1  6
 15 65  1  1
 16 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 21 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  0
 23 75  1  6
 24 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
 27 81  1  0
 28 82  1  0
 29 83  1  0
 30 84  1  0
 31 85  1  0
 33 86  1  6
 36 87  1  0
 38 88  1  0
 41 89  1  0
 45 90  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1S,3S,4S,5R,6R,7R)-1-[(3E)-5-Benzyl-3-methylhex-3-en-1-yl]-4,7-dihydroxy-6-[(4-hydroxy-4,6-dimethyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate	Generator

Chemical Formula

C₃₃H₄₄O₁₃

Average Mass

648.7020 Da

Monoisotopic Mass

648.27819 Da

IUPAC Name

(1S,3S,4S,5R,6R,7R)-1-[(3E,5S)-5-benzyl-3-methylhex-3-en-1-yl]-4,7-dihydroxy-6-{[(2E,4R,6S)-4-hydroxy-4,6-dimethyloct-2-enoyl]oxy}-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

Traditional Name

(1S,3S,4S,5R,6R,7R)-1-[(3E,5S)-5-benzyl-3-methylhex-3-en-1-yl]-4,7-dihydroxy-6-{[(2E,4R,6S)-4-hydroxy-4,6-dimethyloct-2-enoyl]oxy}-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

CAS Registry Number

Not Available

SMILES

CCC(C)CC(C)(O)\C=C\C(=O)O[C@@H]1[C@@H](O)[C@]2(CC\C(C)=C\C(C)CC3=CC=CC=C3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C33H44O13/c1-6-19(2)18-30(5,42)14-13-23(34)44-25-24(35)31(15-12-20(3)16-21(4)17-22-10-8-7-9-11-22)45-26(27(36)37)32(43,28(38)39)33(25,46-31)29(40)41/h7-11,13-14,16,19,21,24-26,35,42-43H,6,12,15,17-18H2,1-5H3,(H,36,37)(H,38,39)(H,40,41)/b14-13+,20-16+/t19?,21?,24-,25-,26-,30?,31+,32-,33+/m1/s1

InChI Key

CFPDXPJILKOANL-MSEFWFOLSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Phoma sp.	NPAtlas	8071119

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	2.67	ALOGPS
logP	4.67	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.41	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	217.35 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	161.61 m³·mol⁻¹	ChemAxon
Polarizability	66.36 Å³	ChemAxon
Number of Rings	3	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

NPAtlas ID

NPA016661

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445442

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587733

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Squalestatin V (NP0022702)

MOL for NP0022702 (Squalestatin V)

3D MOL for NP0022702 (Squalestatin V)

3D SDF for NP0022702 (Squalestatin V)

3D-SDF for NP0022702 (Squalestatin V)

PDB for NP0022702 (Squalestatin V)

3D PDB for NP0022702 (Squalestatin V)

SMILES for NP0022702 (Squalestatin V)

INCHI for NP0022702 (Squalestatin V)

Structure for NP0022702 (Squalestatin V)

3D Structure for NP0022702 (Squalestatin V)