NP-MRD: Showing NP-Card for lemnaloside B (NP0032992)

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Record Information

Version

2.0

Created at

2021-06-19 23:39:32 UTC

Updated at

2021-06-30 00:02:31 UTC

NP-MRD ID

NP0032992

Secondary Accession Numbers

None

Natural Product Identification

Common Name

lemnaloside B

Provided By

JEOL Database JEOL Logo

Description

Lemnaloside B belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. lemnaloside B is found in Lemnalia sp. lemnaloside B was first documented in 2007 (Yao, G., et al.). Based on a literature review very few articles have been published on lemnaloside B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101393D          

 81 83  0  0  0  0            999 V2000
    4.2002    2.6266   -3.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2300    1.7001   -2.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1119    0.8800   -1.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475    1.9128   -1.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362    1.0520   -0.0630 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0192    1.4803    1.0403 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8227    2.8737    1.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7630    0.6247    2.2912 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6553    1.0337    3.4653 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4257    0.1530    4.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    0.7646    2.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592    0.3120    1.7640 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1212    0.5074    2.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4261   -0.4724    3.1578 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5557   -0.7958    4.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529    0.2153    3.7904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7308    0.5530    2.7650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2307   -0.6959    2.0094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4959   -0.3124    1.1643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2824   -1.5070    0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625    0.8162    0.1164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4843    0.5397   -1.1021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6429    1.6195   -2.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584    2.7000   -2.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845    3.0650   -1.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1264    3.6664   -3.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172   -1.4125    1.3386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3939   -2.6700    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047   -3.9157    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817   -5.1290    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -4.1865    2.4051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2877   -2.9354    3.2426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8760   -1.7361    2.3622 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5935    1.1157    0.4511 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7096    0.5683   -0.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2883    2.4614   -3.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2559    3.6626   -2.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614    2.4239   -3.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415    0.0196   -0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0537    1.3653    0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342    3.2201    1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357   -0.4374    2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7143    0.9744    3.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4313    2.0476    3.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629    0.1898    4.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6234   -0.7512    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090   -1.3807    3.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784   -1.3645    5.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519    0.1230    4.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423    1.1532    4.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879   -0.4136    4.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659    1.0328    3.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3377    1.2924    2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168   -1.3832    2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1848    0.1125    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3526   -2.3104    1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8586   -1.9140   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3071   -1.1999    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0108    1.7303    0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3766    1.0579   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4362    0.4551   -0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7533   -0.4127   -1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4841    1.4676   -2.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496    2.9291   -2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7541    4.1141   -1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299    2.4745   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3421    4.6629   -3.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524    3.7352   -4.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9800    3.3626   -4.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765   -0.7368    0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8050   -2.5359   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3163   -5.7300    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987   -5.7470    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0207   -4.8644   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2146   -4.8612    2.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297   -4.7149    2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4948   -3.1929    3.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703   -2.6909    3.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139   -2.0747    1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893    2.1592    0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856    0.6853   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0  0  0  0
 33 32  1  0  0  0  0
 33 27  1  0  0  0  0
 12 34  1  0  0  0  0
 34  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 33 14  1  0  0  0  0
 27 18  1  0  0  0  0
 18 17  1  0  0  0  0
 17 16  1  0  0  0  0
 16 14  1  0  0  0  0
  6  7  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  5  4  1  0  0  0  0
 27 70  1  6  0  0  0
 34 35  1  0  0  0  0
 33 79  1  6  0  0  0
 14 13  1  6  0  0  0
 19 21  1  0  0  0  0
 31 29  1  0  0  0  0
 21 22  1  0  0  0  0
  2  4  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  3  0  0  0
  2  3  2  0  0  0  0
 24 25  1  0  0  0  0
  1  2  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 14 15  1  0  0  0  0
 29 28  2  0  0  0  0
 24 26  1  0  0  0  0
  9 10  1  0  0  0  0
  8  9  1  0  0  0  0
 12 13  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 10 45  1  0  0  0  0
  7 41  1  0  0  0  0
 12 46  1  6  0  0  0
  6 40  1  6  0  0  0
  5 39  1  6  0  0  0
 34 80  1  1  0  0  0
 35 81  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
  8 42  1  6  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 28 71  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 18 54  1  1  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 19 55  1  1  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 25 64  1  0  0  0  0
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 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
M  END

     RDKit          3D

 81 83  0  0  0  0  0  0  0  0999 V2000
    4.2002    2.6266   -3.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2300    1.7001   -2.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1119    0.8800   -1.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475    1.9128   -1.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362    1.0520   -0.0630 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0192    1.4803    1.0403 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8227    2.8737    1.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7630    0.6247    2.2912 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6553    1.0337    3.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257    0.1530    4.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    0.7646    2.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592    0.3120    1.7640 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1212    0.5074    2.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4261   -0.4724    3.1578 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5557   -0.7958    4.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529    0.2153    3.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7308    0.5530    2.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307   -0.6959    2.0094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4959   -0.3124    1.1643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2824   -1.5070    0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625    0.8162    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4843    0.5397   -1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6429    1.6195   -2.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584    2.7000   -2.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845    3.0650   -1.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1264    3.6664   -3.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172   -1.4125    1.3386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3939   -2.6700    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047   -3.9157    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817   -5.1290    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -4.1865    2.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877   -2.9354    3.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8760   -1.7361    2.3622 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5935    1.1157    0.4511 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7096    0.5683   -0.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2883    2.4614   -3.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2559    3.6626   -2.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614    2.4239   -3.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415    0.0196   -0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0537    1.3653    0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342    3.2201    1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357   -0.4374    2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7143    0.9744    3.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4313    2.0476    3.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629    0.1898    4.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6234   -0.7512    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090   -1.3807    3.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784   -1.3645    5.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519    0.1230    4.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423    1.1532    4.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879   -0.4136    4.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659    1.0328    3.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3377    1.2924    2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168   -1.3832    2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1848    0.1125    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3526   -2.3104    1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8586   -1.9140   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3071   -1.1999    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0108    1.7303    0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3766    1.0579   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4362    0.4551   -0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7533   -0.4127   -1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4841    1.4676   -2.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496    2.9291   -2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7541    4.1141   -1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299    2.4745   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3421    4.6629   -3.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524    3.7352   -4.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9800    3.3626   -4.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765   -0.7368    0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8050   -2.5359   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3163   -5.7300    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987   -5.7470    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0207   -4.8644   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2146   -4.8612    2.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297   -4.7149    2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4948   -3.1929    3.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703   -2.6909    3.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139   -2.0747    1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893    2.1592    0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856    0.6853   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0
 33 32  1  0
 33 27  1  0
 12 34  1  0
 34  5  1  0
  5  6  1  0
  6  8  1  0
  8 11  1  0
 11 12  1  0
 33 14  1  0
 27 18  1  0
 18 17  1  0
 17 16  1  0
 16 14  1  0
  6  7  1  0
 18 19  1  0
 19 20  1  0
  5  4  1  0
 27 70  1  6
 34 35  1  0
 33 79  1  6
 14 13  1  6
 19 21  1  0
 31 29  1  0
 21 22  1  0
  2  4  1  0
 22 23  1  0
 23 24  2  3
  2  3  2  0
 24 25  1  0
  1  2  1  0
 29 30  1  0
 31 32  1  0
 14 15  1  0
 29 28  2  0
 24 26  1  0
  9 10  1  0
  8  9  1  0
 12 13  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 10 45  1  0
  7 41  1  0
 12 46  1  6
  6 40  1  6
  5 39  1  6
 34 80  1  1
 35 81  1  0
  9 43  1  0
  9 44  1  0
  8 42  1  6
 31 75  1  0
 31 76  1  0
 28 71  1  0
 32 77  1  0
 32 78  1  0
 18 54  1  1
 17 52  1  0
 17 53  1  0
 16 50  1  0
 16 51  1  0
 19 55  1  1
 20 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 15 47  1  0
 15 48  1  0
 15 49  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
M  END


  Mrv1652306202101393D          

 81 83  0  0  0  0            999 V2000
    4.2002    2.6266   -3.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2300    1.7001   -2.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1119    0.8800   -1.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475    1.9128   -1.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362    1.0520   -0.0630 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0192    1.4803    1.0403 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8227    2.8737    1.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7630    0.6247    2.2912 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6553    1.0337    3.4653 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4257    0.1530    4.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    0.7646    2.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592    0.3120    1.7640 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1212    0.5074    2.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4261   -0.4724    3.1578 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5557   -0.7958    4.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529    0.2153    3.7904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7308    0.5530    2.7650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2307   -0.6959    2.0094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4959   -0.3124    1.1643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2824   -1.5070    0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625    0.8162    0.1164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4843    0.5397   -1.1021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6429    1.6195   -2.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584    2.7000   -2.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845    3.0650   -1.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1264    3.6664   -3.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172   -1.4125    1.3386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3939   -2.6700    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047   -3.9157    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817   -5.1290    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -4.1865    2.4051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2877   -2.9354    3.2426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8760   -1.7361    2.3622 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5935    1.1157    0.4511 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7096    0.5683   -0.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2883    2.4614   -3.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2559    3.6626   -2.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614    2.4239   -3.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415    0.0196   -0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0537    1.3653    0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342    3.2201    1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357   -0.4374    2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7143    0.9744    3.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4313    2.0476    3.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629    0.1898    4.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6234   -0.7512    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090   -1.3807    3.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784   -1.3645    5.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519    0.1230    4.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423    1.1532    4.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879   -0.4136    4.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659    1.0328    3.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3377    1.2924    2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168   -1.3832    2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1848    0.1125    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3526   -2.3104    1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8586   -1.9140   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3071   -1.1999    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0108    1.7303    0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3766    1.0579   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4362    0.4551   -0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7533   -0.4127   -1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4841    1.4676   -2.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496    2.9291   -2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7541    4.1141   -1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299    2.4745   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3421    4.6629   -3.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524    3.7352   -4.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9800    3.3626   -4.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765   -0.7368    0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8050   -2.5359   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3163   -5.7300    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987   -5.7470    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0207   -4.8644   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2146   -4.8612    2.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297   -4.7149    2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4948   -3.1929    3.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703   -2.6909    3.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139   -2.0747    1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893    2.1592    0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856    0.6853   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0  0  0  0
 33 32  1  0  0  0  0
 33 27  1  0  0  0  0
 12 34  1  0  0  0  0
 34  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 33 14  1  0  0  0  0
 27 18  1  0  0  0  0
 18 17  1  0  0  0  0
 17 16  1  0  0  0  0
 16 14  1  0  0  0  0
  6  7  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  5  4  1  0  0  0  0
 27 70  1  6  0  0  0
 34 35  1  0  0  0  0
 33 79  1  6  0  0  0
 14 13  1  6  0  0  0
 19 21  1  0  0  0  0
 31 29  1  0  0  0  0
 21 22  1  0  0  0  0
  2  4  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  3  0  0  0
  2  3  2  0  0  0  0
 24 25  1  0  0  0  0
  1  2  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 14 15  1  0  0  0  0
 29 28  2  0  0  0  0
 24 26  1  0  0  0  0
  9 10  1  0  0  0  0
  8  9  1  0  0  0  0
 12 13  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 10 45  1  0  0  0  0
  7 41  1  0  0  0  0
 12 46  1  6  0  0  0
  6 40  1  6  0  0  0
  5 39  1  6  0  0  0
 34 80  1  1  0  0  0
 35 81  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
  8 42  1  6  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 28 71  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 18 54  1  1  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 19 55  1  1  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032992

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O7/c1-16(2)8-7-9-18(4)20-12-13-28(6,22-11-10-17(3)14-21(20)22)35-27-25(32)26(33-19(5)30)24(31)23(15-29)34-27/h8,14,18,20-27,29,31-32H,7,9-13,15H2,1-6H3/t18-,20+,21+,22+,23-,24+,25-,26+,27+,28+/m1/s1

> <INCHI_KEY>
XTAQJIXEGQHTGP-LOCPLYNGSA-N

> <FORMULA>
C28H46O7

> <MOLECULAR_WEIGHT>
494.669

> <EXACT_MASS>
494.324353821

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
56.344833533027305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(1S,4S,4aR,8aS)-1,6-dimethyl-4-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl acetate

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.8687239936666655

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.190369152749916

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.255681776055496

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811030426727045

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
134.7979

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(1S,4S,4aR,8aS)-1,6-dimethyl-4-[(2R)-6-methylhept-5-en-2-yl]-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 83  0  0  0  0  0  0  0  0999 V2000
    4.2002    2.6266   -3.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2300    1.7001   -2.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1119    0.8800   -1.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475    1.9128   -1.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362    1.0520   -0.0630 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0192    1.4803    1.0403 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8227    2.8737    1.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7630    0.6247    2.2912 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6553    1.0337    3.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257    0.1530    4.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    0.7646    2.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592    0.3120    1.7640 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1212    0.5074    2.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4261   -0.4724    3.1578 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5557   -0.7958    4.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529    0.2153    3.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7308    0.5530    2.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307   -0.6959    2.0094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4959   -0.3124    1.1643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2824   -1.5070    0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625    0.8162    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4843    0.5397   -1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6429    1.6195   -2.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584    2.7000   -2.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845    3.0650   -1.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1264    3.6664   -3.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172   -1.4125    1.3386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3939   -2.6700    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047   -3.9157    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817   -5.1290    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -4.1865    2.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877   -2.9354    3.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8760   -1.7361    2.3622 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5935    1.1157    0.4511 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7096    0.5683   -0.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2883    2.4614   -3.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2559    3.6626   -2.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614    2.4239   -3.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415    0.0196   -0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0537    1.3653    0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342    3.2201    1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357   -0.4374    2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7143    0.9744    3.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4313    2.0476    3.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629    0.1898    4.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6234   -0.7512    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090   -1.3807    3.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784   -1.3645    5.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519    0.1230    4.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423    1.1532    4.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879   -0.4136    4.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659    1.0328    3.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3377    1.2924    2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168   -1.3832    2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1848    0.1125    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3526   -2.3104    1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8586   -1.9140   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3071   -1.1999    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0108    1.7303    0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3766    1.0579   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4362    0.4551   -0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7533   -0.4127   -1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4841    1.4676   -2.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496    2.9291   -2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7541    4.1141   -1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299    2.4745   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3421    4.6629   -3.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524    3.7352   -4.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9800    3.3626   -4.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765   -0.7368    0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8050   -2.5359   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3163   -5.7300    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987   -5.7470    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0207   -4.8644   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2146   -4.8612    2.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297   -4.7149    2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4948   -3.1929    3.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703   -2.6909    3.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139   -2.0747    1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893    2.1592    0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856    0.6853   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0
 33 32  1  0
 33 27  1  0
 12 34  1  0
 34  5  1  0
  5  6  1  0
  6  8  1  0
  8 11  1  0
 11 12  1  0
 33 14  1  0
 27 18  1  0
 18 17  1  0
 17 16  1  0
 16 14  1  0
  6  7  1  0
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  5  4  1  0
 27 70  1  6
 34 35  1  0
 33 79  1  6
 14 13  1  6
 19 21  1  0
 31 29  1  0
 21 22  1  0
  2  4  1  0
 22 23  1  0
 23 24  2  3
  2  3  2  0
 24 25  1  0
  1  2  1  0
 29 30  1  0
 31 32  1  0
 14 15  1  0
 29 28  2  0
 24 26  1  0
  9 10  1  0
  8  9  1  0
 12 13  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 10 45  1  0
  7 41  1  0
 12 46  1  6
  6 40  1  6
  5 39  1  6
 34 80  1  1
 35 81  1  0
  9 43  1  0
  9 44  1  0
  8 42  1  6
 31 75  1  0
 31 76  1  0
 28 71  1  0
 32 77  1  0
 32 78  1  0
 18 54  1  1
 17 52  1  0
 17 53  1  0
 16 50  1  0
 16 51  1  0
 19 55  1  1
 20 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 25 64  1  0
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 30 72  1  0
 30 73  1  0
 30 74  1  0
 15 47  1  0
 15 48  1  0
 15 49  1  0
 26 67  1  0
 26 68  1  0
 26 69  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       4.200   2.627  -3.188  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.230   1.700  -2.012  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.112   0.880  -1.796  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.147   1.913  -1.222  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.036   1.052  -0.063  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.019   1.480   1.040  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.823   2.874   1.324  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.763   0.625   2.291  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.655   1.034   3.465  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.426   0.153   4.566  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.400   0.765   2.735  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.459   0.312   1.764  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.121   0.507   2.244  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.426  -0.472   3.158  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.556  -0.796   4.299  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.653   0.215   3.790  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.731   0.553   2.765  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.231  -0.696   2.009  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.496  -0.312   1.164  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.282  -1.507   0.612  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.362   0.816   0.116  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.484   0.540  -1.102  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.643   1.619  -2.140  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.858   2.700  -2.321  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.685   3.065  -1.455  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.126   3.666  -3.445  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.017  -1.413   1.339  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.394  -2.670   0.597  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.205  -3.916   1.064  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.582  -5.129   0.263  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.576  -4.186   2.405  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.288  -2.935   3.243  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.876  -1.736   2.362  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.593   1.116   0.451  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.710   0.568  -0.544  0.00  0.00           O+0
HETATM   36  H   UNK     0       3.288   2.461  -3.767  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.256   3.663  -2.844  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.061   2.424  -3.831  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.241   0.020  -0.380  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.054   1.365   0.701  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.634   3.220   1.733  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.936  -0.437   2.073  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.714   0.974   3.198  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.431   2.048   3.812  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.463   0.190   4.728  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.623  -0.751   1.557  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.409  -1.381   3.940  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.078  -1.365   5.104  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.952   0.123   4.745  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.342   1.153   4.269  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.088  -0.414   4.577  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.566   1.033   3.290  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.338   1.292   2.058  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.617  -1.383   2.777  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.185   0.113   1.913  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.353  -2.310   1.352  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.859  -1.914  -0.307  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.307  -1.200   0.371  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.011   1.730   0.611  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.377   1.058  -0.234  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.436   0.455  -0.817  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.753  -0.413  -1.571  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.484   1.468  -2.816  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.750   2.929  -2.007  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.754   4.114  -1.147  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.630   2.474  -0.537  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.342   4.663  -3.046  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.252   3.735  -4.101  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.980   3.363  -4.060  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.577  -0.737   0.604  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.805  -2.536  -0.401  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.316  -5.730   0.808  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.699  -5.747   0.071  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.021  -4.864  -0.705  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.215  -4.861   2.988  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.630  -4.715   2.233  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.495  -3.193   3.953  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.170  -2.691   3.844  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.014  -2.075   1.771  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.289   2.159   0.599  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.186   0.685  -0.176  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   34    6    4   39                                             
CONECT    6    5    8    7   40                                             
CONECT    7    6   41                                                       
CONECT    8    6   11    9   42                                             
CONECT    9   10    8   43   44                                             
CONECT   10    9   45                                                       
CONECT   11    8   12                                                       
CONECT   12   34   11   13   46                                             
CONECT   13   14   12                                                       
CONECT   14   33   16   13   15                                             
CONECT   15   14   47   48   49                                             
CONECT   16   17   14   50   51                                             
CONECT   17   18   16   52   53                                             
CONECT   18   27   17   19   54                                             
CONECT   19   18   20   21   55                                             
CONECT   20   19   56   57   58                                             
CONECT   21   19   22   59   60                                             
CONECT   22   21   23   61   62                                             
CONECT   23   22   24   63                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   64   65   66                                             
CONECT   26   24   67   68   69                                             
CONECT   27   28   33   18   70                                             
CONECT   28   27   29   71                                                  
CONECT   29   31   30   28                                                  
CONECT   30   29   72   73   74                                             
CONECT   31   29   32   75   76                                             
CONECT   32   33   31   77   78                                             
CONECT   33   32   27   14   79                                             
CONECT   34   12    5   35   80                                             
CONECT   35   34   81                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   12                                                            
CONECT   47   15                                                            
CONECT   48   15                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  166    0
END

RDKit          3D

81 83  0  0  0  0  0  0  0  0999 V2000
    4.2002    2.6266   -3.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2300    1.7001   -2.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1119    0.8800   -1.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475    1.9128   -1.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362    1.0520   -0.0630 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0192    1.4803    1.0403 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8227    2.8737    1.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7630    0.6247    2.2912 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6553    1.0337    3.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257    0.1530    4.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    0.7646    2.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592    0.3120    1.7640 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1212    0.5074    2.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4261   -0.4724    3.1578 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5557   -0.7958    4.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529    0.2153    3.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7308    0.5530    2.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307   -0.6959    2.0094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4959   -0.3124    1.1643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2824   -1.5070    0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625    0.8162    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4843    0.5397   -1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6429    1.6195   -2.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584    2.7000   -2.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0172   -1.4125    1.3386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3939   -2.6700    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047   -3.9157    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817   -5.1290    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -4.1865    2.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877   -2.9354    3.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8760   -1.7361    2.3622 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5935    1.1157    0.4511 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.3377    1.2924    2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168   -1.3832    2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1848    0.1125    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3526   -2.3104    1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8586   -1.9140   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3071   -1.1999    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0108    1.7303    0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3766    1.0579   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7496    2.9291   -2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7541    4.1141   -1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9800    3.3626   -4.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765   -0.7368    0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2893    2.1592    0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856    0.6853   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₆O₇

Average Mass

494.6690 Da

Monoisotopic Mass

494.32435 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{[(1S,4S,4aR,8aS)-1,6-dimethyl-4-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl acetate

Traditional Name

(2S,3R,4S,5S,6R)-2-{[(1S,4S,4aR,8aS)-1,6-dimethyl-4-[(2R)-6-methylhept-5-en-2-yl]-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl acetate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C28H46O7/c1-16(2)8-7-9-18(4)20-12-13-28(6,22-11-10-17(3)14-21(20)22)35-27-25(32)26(33-19(5)30)24(31)23(15-29)34-27/h8,14,18,20-27,29,31-32H,7,9-13,15H2,1-6H3/t18-,20+,21+,22+,23-,24+,25-,26+,27+,28+/m1/s1

InChI Key

XTAQJIXEGQHTGP-LOCPLYNGSA-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
Lemnalia sp.	JEOL database	Yao, G., et al, J. Nat. Prod. 70, 901 (2007)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Biflorane diterpenoid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	3.69	ALOGPS
logP	3.87	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	12.26	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	134.8 m³·mol⁻¹	ChemAxon
Polarizability	56.34 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

20569241

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16737815

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yao, G., et al. (2007). Yao, G., et al, J. Nat. Prod. 70, 901 (2007). J. Nat. Prod..

Showing NP-Card for lemnaloside B (NP0032992)

MOL for NP0032992 (lemnaloside B)

3D MOL for NP0032992 (lemnaloside B)

3D SDF for NP0032992 (lemnaloside B)

3D-SDF for NP0032992 (lemnaloside B)

PDB for NP0032992 (lemnaloside B)

3D PDB for NP0032992 (lemnaloside B)

SMILES for NP0032992 (lemnaloside B)

INCHI for NP0032992 (lemnaloside B)

Structure for NP0032992 (lemnaloside B)

3D Structure for NP0032992 (lemnaloside B)