NP-MRD: Showing NP-Card for glutinolic acid (NP0040449)

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Record Information

Version

2.0

Created at

2021-06-20 22:36:40 UTC

Updated at

2021-06-30 00:14:22 UTC

NP-MRD ID

NP0040449

Secondary Accession Numbers

None

Natural Product Identification

Common Name

glutinolic acid

Provided By

JEOL Database JEOL Logo

Description

glutinolic acid is found in Rehmannia glutinosa. glutinolic acid was first documented in 2011 (Lee, S. Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100363D          

 85 89  0  0  0  0            999 V2000
   -0.7074    4.8228    2.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393    4.2515    2.3967 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6735    4.3832    3.5395 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7705    5.7338    3.9884 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246    2.7659    1.9187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0833    1.7987    3.0058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6735    0.5404    2.3635 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2959   -0.2379    1.4280 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3251   -0.9671    2.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273    0.7680    0.4608 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0207    0.0156   -0.4436 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4986   -1.2798   -0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832   -1.9313   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1287   -3.2213   -1.3138 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6934   -3.8618   -2.5133 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0598   -4.4534   -2.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339   -2.8523   -3.4907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867   -4.9581   -3.2374 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6196   -5.6124   -4.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217   -4.3997   -4.0067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0393   -3.3574   -4.9089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498   -6.0286   -2.2415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4130   -5.4303   -1.0632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6428   -4.3097   -0.3048 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4906   -4.9100    0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262   -4.3677    0.8883 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394   -6.1575    0.9859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465   -3.6727    0.6867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0628   -2.4749    1.4325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5131   -1.3382    0.5199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7422   -0.6922   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6012    2.1136    1.1006 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8798    1.8703    1.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0603    5.1168    1.1712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0378    5.2259    0.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640    5.9134    3.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    4.5919    2.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3612    5.7359    4.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4094    2.8415    1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8834    2.2620    3.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0495   -0.1164    3.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0271   -2.8404   -1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6476   -3.7589   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9915   -4.8848   -4.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759   -5.1961   -4.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1851   -3.9879   -3.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893   -3.2262   -5.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882   -6.7607   -2.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018   -6.6169   -1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659   -5.0292   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014   -6.2430   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -6.3740    1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589   -3.3651    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653   -4.4172    1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845   -2.8693    2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377   -2.0759    2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4735    0.1855   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380   -1.3800   -0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187   -0.3960    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779    1.0357    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709    1.6784    2.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656    2.7207    1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8924    2.7304   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    3.1030   -0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.1377   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1557    4.6016    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013    6.1376    1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157    5.8790   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 24  1  0  0  0  0
 14 24  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  2  5  1  0  0  0  0
 32 34  1  0  0  0  0
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 23 22  1  0  0  0  0
 22 18  1  0  0  0  0
 18 15  1  0  0  0  0
 36 37  1  0  0  0  0
 32  5  1  0  0  0  0
 32 33  1  1  0  0  0
  8  9  1  1  0  0  0
 10 11  1  0  0  0  0
 30 31  1  6  0  0  0
  8 30  1  0  0  0  0
  2  1  1  1  0  0  0
 13 12  2  0  0  0  0
  2  3  1  0  0  0  0
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 15 16  1  0  0  0  0
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  3  4  1  0  0  0  0
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M  END

     RDKit          3D

 85 89  0  0  0  0  0  0  0  0999 V2000
   -0.7074    4.8228    2.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393    4.2515    2.3967 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6735    4.3832    3.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705    5.7338    3.9884 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246    2.7659    1.9187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0833    1.7987    3.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6735    0.5404    2.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959   -0.2379    1.4280 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3251   -0.9671    2.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273    0.7680    0.4608 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.2018   -6.6169   -1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659   -5.0292   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014   -6.2430   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -6.3740    1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589   -3.3651    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653   -4.4172    1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845   -2.8693    2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377   -2.0759    2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4735    0.1855   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380   -1.3800   -0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187   -0.3960    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779    1.0357    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709    1.6784    2.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656    2.7207    1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8924    2.7304   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    3.1030   -0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.1377   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1557    4.6016    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013    6.1376    1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157    5.8790   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 24  1  0
 14 24  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
 10  8  1  0
  2  5  1  0
 32 34  1  0
 24 23  1  0
 23 22  1  0
 22 18  1  0
 18 15  1  0
 36 37  1  0
 32  5  1  0
 32 33  1  1
  8  9  1  1
 10 11  1  0
 30 31  1  6
  8 30  1  0
  2  1  1  1
 13 12  2  0
  2  3  1  0
 12 11  1  0
 18 20  1  0
 13 30  1  0
 24 25  1  1
 15 14  1  0
 35 36  1  0
 18 19  1  6
 35 34  1  0
 15 16  1  0
 36  2  1  0
 15 17  1  6
 32 10  1  0
 20 21  1  0
 13 14  1  0
 25 26  2  0
 30 29  1  0
 25 27  1  0
 29 28  1  0
  3  4  1  0
 37 85  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  1
 34 80  1  0
 34 81  1  0
  5 44  1  6
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
 10 52  1  6
 12 55  1  0
 11 53  1  0
 11 54  1  0
 29 72  1  0
 29 73  1  0
 28 70  1  0
 28 71  1  0
 14 56  1  6
 23 67  1  0
 23 68  1  0
 22 65  1  0
 22 66  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
 31 74  1  0
 31 75  1  0
 31 76  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
 20 62  1  0
 20 63  1  0
 19 61  1  0
 16 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 21 64  1  0
 27 69  1  0
  4 43  1  0
M  END


  Mrv1652306212100363D          

 85 89  0  0  0  0            999 V2000
   -0.7074    4.8228    2.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393    4.2515    2.3967 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6735    4.3832    3.5395 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7705    5.7338    3.9884 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246    2.7659    1.9187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0833    1.7987    3.0058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6735    0.5404    2.3635 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2959   -0.2379    1.4280 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3251   -0.9671    2.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273    0.7680    0.4608 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0207    0.0156   -0.4436 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4986   -1.2798   -0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832   -1.9313   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1287   -3.2213   -1.3138 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6934   -3.8618   -2.5133 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0598   -4.4534   -2.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339   -2.8523   -3.4907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867   -4.9581   -3.2374 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6196   -5.6124   -4.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217   -4.3997   -4.0067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0393   -3.3574   -4.9089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498   -6.0286   -2.2415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4130   -5.4303   -1.0632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6428   -4.3097   -0.3048 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4906   -4.9100    0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262   -4.3677    0.8883 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394   -6.1575    0.9859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465   -3.6727    0.6867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0628   -2.4749    1.4325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5131   -1.3382    0.5199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7422   -0.6922   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6012    2.1136    1.1006 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8798    1.8703    1.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915    3.0901   -0.0526 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2437    4.5340    0.4006 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0603    5.1168    1.1712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0378    5.2259    0.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640    5.9134    3.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    4.5919    2.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562    4.4191    3.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769    4.0933    3.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    3.7690    4.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3612    5.7359    4.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4094    2.8415    1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    1.5350    3.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834    2.2620    3.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0495   -0.1164    3.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547    0.8751    1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918   -0.2841    2.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292   -1.5244    3.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528   -1.6718    1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2487    1.1324   -0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571   -0.2122    0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    0.6495   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184   -1.6664   -1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271   -2.8404   -1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752   -4.6549   -2.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791   -5.3894   -1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6476   -3.7589   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368   -2.6659   -4.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915   -4.8848   -4.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759   -5.1961   -4.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1851   -3.9879   -3.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893   -3.2262   -5.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882   -6.7607   -2.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018   -6.6169   -1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659   -5.0292   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014   -6.2430   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -6.3740    1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589   -3.3651    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653   -4.4172    1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845   -2.8693    2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377   -2.0759    2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4735    0.1855   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380   -1.3800   -0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187   -0.3960    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779    1.0357    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709    1.6784    2.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656    2.7207    1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8924    2.7304   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    3.1030   -0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.1377   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1557    4.6016    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013    6.1376    1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157    5.8790   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 24  1  0  0  0  0
 14 24  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 10  8  1  0  0  0  0
  2  5  1  0  0  0  0
 32 34  1  0  0  0  0
 24 23  1  0  0  0  0
 23 22  1  0  0  0  0
 22 18  1  0  0  0  0
 18 15  1  0  0  0  0
 36 37  1  0  0  0  0
 32  5  1  0  0  0  0
 32 33  1  1  0  0  0
  8  9  1  1  0  0  0
 10 11  1  0  0  0  0
 30 31  1  6  0  0  0
  8 30  1  0  0  0  0
  2  1  1  1  0  0  0
 13 12  2  0  0  0  0
  2  3  1  0  0  0  0
 12 11  1  0  0  0  0
 18 20  1  0  0  0  0
 13 30  1  0  0  0  0
 24 25  1  1  0  0  0
 15 14  1  0  0  0  0
 35 36  1  0  0  0  0
 18 19  1  6  0  0  0
 35 34  1  0  0  0  0
 15 16  1  0  0  0  0
 36  2  1  0  0  0  0
 15 17  1  6  0  0  0
 32 10  1  0  0  0  0
 20 21  1  0  0  0  0
 13 14  1  0  0  0  0
 25 26  2  0  0  0  0
 30 29  1  0  0  0  0
 25 27  1  0  0  0  0
 29 28  1  0  0  0  0
  3  4  1  0  0  0  0
 37 85  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
 36 84  1  1  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
  5 44  1  6  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
 10 52  1  6  0  0  0
 12 55  1  0  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 14 56  1  6  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 19 61  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 60  1  0  0  0  0
 21 64  1  0  0  0  0
 27 69  1  0  0  0  0
  4 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040449

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]12C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@](O[H])(C([H])([H])[H])[C@]1([H])C1=C([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@](C([H])([H])[H])(C([H])([H])O[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O7/c1-24-10-9-21(33)25(2,16-31)19(24)8-11-27(4)20(24)7-6-18-22-28(5,36)30(37,17-32)15-14-29(22,23(34)35)13-12-26(18,27)3/h6,19-22,31-33,36-37H,7-17H2,1-5H3,(H,34,35)/t19-,20-,21-,22+,24+,25-,26-,27-,28+,29-,30-/m1/s1

> <INCHI_KEY>
HFMJCFIKZFVFQE-FLRDXAFOSA-N

> <FORMULA>
C30H48O7

> <MOLECULAR_WEIGHT>
520.707

> <EXACT_MASS>
520.340003886

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
58.04786714883915

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4aR,6aS,6bR,8aR,9S,10R,12aR,12bR,14bR)-1,2,10-trihydroxy-2,9-bis(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
1.8575710263333334

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.811597120813094

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.467094180064078

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854425934406057

> <JCHEM_POLAR_SURFACE_AREA>
138.45000000000002

> <JCHEM_REFRACTIVITY>
140.1496

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4aR,6aS,6bR,8aR,9S,10R,12aR,12bR,14bR)-1,2,10-trihydroxy-2,9-bis(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-4,5,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-3H-picene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 89  0  0  0  0  0  0  0  0999 V2000
   -0.7074    4.8228    2.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393    4.2515    2.3967 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6735    4.3832    3.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705    5.7338    3.9884 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246    2.7659    1.9187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0833    1.7987    3.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2959   -0.2379    1.4280 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3251   -0.9671    2.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273    0.7680    0.4608 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0207    0.0156   -0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986   -1.2798   -0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5131   -1.3382    0.5199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7422   -0.6922   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6012    2.1136    1.1006 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8798    1.8703    1.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915    3.0901   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437    4.5340    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0603    5.1168    1.1712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0378    5.2259    0.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640    5.9134    3.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    4.5919    2.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562    4.4191    3.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769    4.0933    3.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    3.7690    4.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3612    5.7359    4.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4094    2.8415    1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    1.5350    3.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834    2.2620    3.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0495   -0.1164    3.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547    0.8751    1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918   -0.2841    2.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292   -1.5244    3.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528   -1.6718    1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2487    1.1324   -0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571   -0.2122    0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    0.6495   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184   -1.6664   -1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271   -2.8404   -1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752   -4.6549   -2.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791   -5.3894   -1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6476   -3.7589   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368   -2.6659   -4.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915   -4.8848   -4.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759   -5.1961   -4.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1851   -3.9879   -3.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893   -3.2262   -5.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882   -6.7607   -2.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018   -6.6169   -1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659   -5.0292   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014   -6.2430   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -6.3740    1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589   -3.3651    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653   -4.4172    1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845   -2.8693    2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377   -2.0759    2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4735    0.1855   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380   -1.3800   -0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187   -0.3960    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779    1.0357    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709    1.6784    2.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656    2.7207    1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8924    2.7304   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    3.1030   -0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.1377   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1557    4.6016    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013    6.1376    1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157    5.8790   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 24  1  0
 14 24  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
 10  8  1  0
  2  5  1  0
 32 34  1  0
 24 23  1  0
 23 22  1  0
 22 18  1  0
 18 15  1  0
 36 37  1  0
 32  5  1  0
 32 33  1  1
  8  9  1  1
 10 11  1  0
 30 31  1  6
  8 30  1  0
  2  1  1  1
 13 12  2  0
  2  3  1  0
 12 11  1  0
 18 20  1  0
 13 30  1  0
 24 25  1  1
 15 14  1  0
 35 36  1  0
 18 19  1  6
 35 34  1  0
 15 16  1  0
 36  2  1  0
 15 17  1  6
 32 10  1  0
 20 21  1  0
 13 14  1  0
 25 26  2  0
 30 29  1  0
 25 27  1  0
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  3  4  1  0
 37 85  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  1
 34 80  1  0
 34 81  1  0
  5 44  1  6
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  6 46  1  0
  7 47  1  0
  7 48  1  0
 10 52  1  6
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 11 53  1  0
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 29 73  1  0
 28 70  1  0
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 14 56  1  6
 23 67  1  0
 23 68  1  0
 22 65  1  0
 22 66  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
  9 49  1  0
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 31 74  1  0
 31 75  1  0
 31 76  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
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 20 62  1  0
 20 63  1  0
 19 61  1  0
 16 57  1  0
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 16 59  1  0
 17 60  1  0
 21 64  1  0
 27 69  1  0
  4 43  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.707   4.823   2.931  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.639   4.252   2.397  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.674   4.383   3.539  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.771   5.734   3.988  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.425   2.766   1.919  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.083   1.799   3.006  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.674   0.540   2.364  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.296  -0.238   1.428  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.325  -0.967   2.344  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.027   0.768   0.461  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.021   0.016  -0.444  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.499  -1.280  -0.988  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.383  -1.931  -0.604  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.129  -3.221  -1.314  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.693  -3.862  -2.513  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.060  -4.453  -2.105  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.034  -2.852  -3.491  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.187  -4.958  -3.237  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.620  -5.612  -4.237  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.422  -4.400  -4.007  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.039  -3.357  -4.909  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.650  -6.029  -2.241  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.413  -5.430  -1.063  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.643  -4.310  -0.305  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.491  -4.910   0.543  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.526  -4.368   0.888  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.239  -6.157   0.986  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.647  -3.673   0.687  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.063  -2.475   1.433  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.513  -1.338   0.520  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.742  -0.692  -0.195  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.601   2.114   1.101  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.880   1.870   1.942  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.992   3.090  -0.053  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.244   4.534   0.401  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.060   5.117   1.171  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.038   5.226   0.253  0.00  0.00           O+0
HETATM   38  H   UNK     0      -0.664   5.913   3.034  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.542   4.592   2.259  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.956   4.419   3.918  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.677   4.093   3.236  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.386   3.769   4.399  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.361   5.736   4.761  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.409   2.841   1.201  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.697   1.535   3.724  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.883   2.262   3.592  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.050  -0.116   3.157  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.555   0.875   1.809  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.992  -0.284   2.864  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.829  -1.524   3.145  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.953  -1.672   1.791  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.249   1.132  -0.223  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.957  -0.212   0.072  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.280   0.650  -1.299  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.118  -1.666  -1.790  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.027  -2.840  -1.819  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.675  -4.655  -2.991  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.979  -5.389  -1.550  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.648  -3.759  -1.500  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.237  -2.666  -4.031  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.992  -4.885  -4.777  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.876  -5.196  -4.608  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.185  -3.988  -3.343  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.789  -3.226  -5.519  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.288  -6.761  -2.754  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.202  -6.617  -1.881  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.366  -5.029  -1.431  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.701  -6.243  -0.385  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.031  -6.374   1.524  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.559  -3.365   0.162  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.965  -4.417   1.429  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.285  -2.869   2.089  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.838  -2.076   2.099  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.474   0.186  -0.788  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.238  -1.380  -0.887  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.519  -0.396   0.517  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.478   1.036   1.573  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.671   1.678   2.996  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.566   2.721   1.921  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.892   2.730  -0.565  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.196   3.103  -0.809  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.425   5.138  -0.498  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.156   4.602   1.001  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.301   6.138   1.490  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.216   5.879  -0.421  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    5    1    3   36                                             
CONECT    3    2    4   41   42                                             
CONECT    4    3   43                                                       
CONECT    5    6    2   32   44                                             
CONECT    6    5    7   45   46                                             
CONECT    7    6    8   47   48                                             
CONECT    8    7   10    9   30                                             
CONECT    9    8   49   50   51                                             
CONECT   10    8   11   32   52                                             
CONECT   11   10   12   53   54                                             
CONECT   12   13   11   55                                                  
CONECT   13   12   30   14                                                  
CONECT   14   24   15   13   56                                             
CONECT   15   18   14   16   17                                             
CONECT   16   15   57   58   59                                             
CONECT   17   15   60                                                       
CONECT   18   22   15   20   19                                             
CONECT   19   18   61                                                       
CONECT   20   18   21   62   63                                             
CONECT   21   20   64                                                       
CONECT   22   23   18   65   66                                             
CONECT   23   24   22   67   68                                             
CONECT   24   28   14   23   25                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   69                                                       
CONECT   28   24   29   70   71                                             
CONECT   29   30   28   72   73                                             
CONECT   30   31    8   13   29                                             
CONECT   31   30   74   75   76                                             
CONECT   32   34    5   33   10                                             
CONECT   33   32   77   78   79                                             
CONECT   34   32   35   80   81                                             
CONECT   35   36   34   82   83                                             
CONECT   36   37   35    2   84                                             
CONECT   37   36   85                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   14                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  178    0
END

RDKit          3D

85 89  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₇

Average Mass

520.7070 Da

Monoisotopic Mass

520.34000 Da

IUPAC Name

(1S,2R,4aR,6aS,6bR,8aR,9S,10R,12aR,12bR,14bR)-1,2,10-trihydroxy-2,9-bis(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

(1S,2R,4aR,6aS,6bR,8aR,9S,10R,12aR,12bR,14bR)-1,2,10-trihydroxy-2,9-bis(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-4,5,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-3H-picene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]12C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@](O[H])(C([H])([H])[H])[C@]1([H])C1=C([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@](C([H])([H])[H])(C([H])([H])O[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C30H48O7/c1-24-10-9-21(33)25(2,16-31)19(24)8-11-27(4)20(24)7-6-18-22-28(5,36)30(37,17-32)15-14-29(22,23(34)35)13-12-26(18,27)3/h6,19-22,31-33,36-37H,7-17H2,1-5H3,(H,34,35)/t19-,20-,21-,22+,24+,25-,26-,27-,28+,29-,30-/m1/s1

InChI Key

HFMJCFIKZFVFQE-FLRDXAFOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Rehmannia glutinosa	JEOL database	Lee, S. Y., et al., Chem. Pharm. Bull., 59, 742 (2011)

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	2.76	ALOGPS
logP	1.86	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	4.47	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	138.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	140.15 m³·mol⁻¹	ChemAxon
Polarizability	58.05 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Lee, S. Y., et al. (2011). Lee, S. Y., et al., Chem. Pharm. Bull., 59, 742 (2011). Chem. Pharm. Bull..

Showing NP-Card for glutinolic acid (NP0040449)

MOL for NP0040449 (glutinolic acid)

3D MOL for NP0040449 (glutinolic acid)

3D SDF for NP0040449 (glutinolic acid)

3D-SDF for NP0040449 (glutinolic acid)

PDB for NP0040449 (glutinolic acid)

3D PDB for NP0040449 (glutinolic acid)

SMILES for NP0040449 (glutinolic acid)

INCHI for NP0040449 (glutinolic acid)

Structure for NP0040449 (glutinolic acid)

3D Structure for NP0040449 (glutinolic acid)