NP-MRD: Showing NP-Card for 2alpha,3beta,23-trihydroxy-30-noroleana-12,20(21)-dien-28-oic acid (NP0026199)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 18:07:28 UTC

Updated at

2021-06-29 23:51:36 UTC

NP-MRD ID

NP0026199

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2alpha,3beta,23-trihydroxy-30-noroleana-12,20(21)-dien-28-oic acid

Provided By

JEOL Database JEOL Logo

Description

2alpha,3beta,23-trihydroxy-30-noroleana-12,20(21)-dien-28-oic acid is found in Akebia trifoliata. 2alpha,3beta,23-trihydroxy-30-noroleana-12,20(21)-dien-28-oic acid was first documented in 2003 (Mimaki, Y., et al.). Based on a literature review very few articles have been published on 2alpha,3beta,23-Trihydroxy-30-noroleana-12,20-diene-28-oic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120073D          

 78 82  0  0  0  0            999 V2000
    1.0448    7.0734    1.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    5.6271    1.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693    5.2190    3.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4753    3.7886    3.6032 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2899    2.7411    2.4781 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8507    1.4736    3.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897    0.6225    3.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768    1.3662    3.4102 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257    2.4708    1.7504 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4919    1.3663    0.6947 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3511    1.5728   -0.3477 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9133    2.5679   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038    2.2538    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    2.0264   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503    1.1065   -1.3925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2287    0.4316   -2.0635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5955   -0.7443   -3.0754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3742   -1.8970   -2.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135   -0.1595   -4.1899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6981   -1.0758   -5.3974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4504   -0.3651   -6.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537   -1.4977   -6.0007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6029   -2.3293   -7.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213   -2.1720   -4.9916 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1667   -3.6014   -4.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082   -2.3041   -5.7024 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9518   -3.0954   -6.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7545   -1.2190   -3.7400 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7510   -1.6913   -2.6605 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1190   -0.5461   -1.7129 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9139    0.1462   -1.0164 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4132   -0.8317    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439    3.2160    1.4412 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4769    4.6662    0.9418 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4654    7.7146    2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293    7.4249    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520    7.2050    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    5.9455    3.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    3.5932    4.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853    3.6860    4.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5764    0.5249    3.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959    2.1624    2.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065    3.3860    1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544    1.2695    0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769    0.4251    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    3.4172   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313    2.9865   -2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682    2.1199   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870    2.5243    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981    1.6881   -2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534    0.3670   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831    1.2045   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9792   -1.5600   -1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259   -2.6925   -2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863   -2.3803   -3.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5037    0.0874   -3.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055    0.7972   -4.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989   -1.9550   -5.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654   -0.8012   -7.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254   -0.5974   -6.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346   -3.0936   -6.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705   -3.6439   -4.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339   -4.2816   -5.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935   -4.0301   -3.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449   -2.7861   -5.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032   -1.3198   -5.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860   -2.7832   -7.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039   -0.3031   -4.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712   -2.5458   -2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6853   -2.0315   -3.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6883    0.1683   -2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232   -0.9265   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036   -0.4204    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097   -1.1129    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643   -1.7797   -0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269    3.2538    1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532    4.6915    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836    5.0531    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  1  0  0  0
 22 23  1  0  0  0  0
 16 15  1  0  0  0  0
 24 25  1  1  0  0  0
 31 11  1  0  0  0  0
 24 26  1  0  0  0  0
 13 14  2  0  0  0  0
 11 12  1  6  0  0  0
 14 15  1  0  0  0  0
 19 20  1  0  0  0  0
 17 28  1  0  0  0  0
 20 22  1  0  0  0  0
 33  5  1  0  0  0  0
 10  9  1  0  0  0  0
  9  5  1  0  0  0  0
 16 31  1  0  0  0  0
 17 16  1  0  0  0  0
 28 29  1  0  0  0  0
 33 34  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  2  0  0  0  0
  2 34  1  0  0  0  0
 29 30  1  0  0  0  0
  2  1  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 13 11  1  0  0  0  0
  5  6  1  1  0  0  0
 13 33  1  0  0  0  0
 33 76  1  1  0  0  0
 22 24  1  0  0  0  0
 20 21  1  0  0  0  0
 24 28  1  0  0  0  0
  6  7  2  0  0  0  0
 17 19  1  0  0  0  0
  6  8  1  0  0  0  0
 11 10  1  0  0  0  0
 26 27  1  0  0  0  0
 23 61  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 16 52  1  6  0  0  0
 14 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 28 68  1  6  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 20 58  1  1  0  0  0
 22 60  1  6  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  3 38  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 21 59  1  0  0  0  0
  8 41  1  0  0  0  0
 27 67  1  0  0  0  0
M  END

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
    1.0448    7.0734    1.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    5.6271    1.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693    5.2190    3.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4753    3.7886    3.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899    2.7411    2.4781 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8507    1.4736    3.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897    0.6225    3.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768    1.3662    3.4102 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257    2.4708    1.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919    1.3663    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511    1.5728   -0.3477 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9133    2.5679   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038    2.2538    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    2.0264   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503    1.1065   -1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287    0.4316   -2.0635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5955   -0.7443   -3.0754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3742   -1.8970   -2.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135   -0.1595   -4.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981   -1.0758   -5.3974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4504   -0.3651   -6.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537   -1.4977   -6.0007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6029   -2.3293   -7.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213   -2.1720   -4.9916 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1667   -3.6014   -4.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082   -2.3041   -5.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518   -3.0954   -6.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7545   -1.2190   -3.7400 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7510   -1.6913   -2.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -0.5461   -1.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9139    0.1462   -1.0164 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4132   -0.8317    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439    3.2160    1.4412 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4769    4.6662    0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654    7.7146    2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293    7.4249    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520    7.2050    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    5.9455    3.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    3.5932    4.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853    3.6860    4.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5764    0.5249    3.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959    2.1624    2.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065    3.3860    1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544    1.2695    0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769    0.4251    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    3.4172   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313    2.9865   -2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682    2.1199   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870    2.5243    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981    1.6881   -2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534    0.3670   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831    1.2045   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9792   -1.5600   -1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259   -2.6925   -2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863   -2.3803   -3.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5037    0.0874   -3.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055    0.7972   -4.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989   -1.9550   -5.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654   -0.8012   -7.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254   -0.5974   -6.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346   -3.0936   -6.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705   -3.6439   -4.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339   -4.2816   -5.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935   -4.0301   -3.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449   -2.7861   -5.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032   -1.3198   -5.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860   -2.7832   -7.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039   -0.3031   -4.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712   -2.5458   -2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6853   -2.0315   -3.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6883    0.1683   -2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232   -0.9265   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036   -0.4204    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097   -1.1129    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643   -1.7797   -0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269    3.2538    1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532    4.6915    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836    5.0531    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  1
 22 23  1  0
 16 15  1  0
 24 25  1  1
 31 11  1  0
 24 26  1  0
 13 14  2  0
 11 12  1  6
 14 15  1  0
 19 20  1  0
 17 28  1  0
 20 22  1  0
 33  5  1  0
 10  9  1  0
  9  5  1  0
 16 31  1  0
 17 16  1  0
 28 29  1  0
 33 34  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  2 34  1  0
 29 30  1  0
  2  1  1  0
 30 31  1  0
 31 32  1  1
 13 11  1  0
  5  6  1  1
 13 33  1  0
 33 76  1  1
 22 24  1  0
 20 21  1  0
 24 28  1  0
  6  7  2  0
 17 19  1  0
  6  8  1  0
 11 10  1  0
 26 27  1  0
 23 61  1  0
 10 44  1  0
 10 45  1  0
  9 42  1  0
  9 43  1  0
 16 52  1  6
 14 49  1  0
 15 50  1  0
 15 51  1  0
 28 68  1  6
 29 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 19 56  1  0
 19 57  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 25 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 12 46  1  0
 12 47  1  0
 12 48  1  0
 20 58  1  1
 22 60  1  6
  4 39  1  0
  4 40  1  0
  3 38  1  0
 34 77  1  0
 34 78  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 32 73  1  0
 32 74  1  0
 32 75  1  0
 21 59  1  0
  8 41  1  0
 27 67  1  0
M  END


  Mrv1652306192120073D          

 78 82  0  0  0  0            999 V2000
    1.0448    7.0734    1.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    5.6271    1.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693    5.2190    3.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4753    3.7886    3.6032 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2899    2.7411    2.4781 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8507    1.4736    3.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897    0.6225    3.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768    1.3662    3.4102 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257    2.4708    1.7504 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4919    1.3663    0.6947 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3511    1.5728   -0.3477 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9133    2.5679   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038    2.2538    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    2.0264   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503    1.1065   -1.3925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2287    0.4316   -2.0635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5955   -0.7443   -3.0754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3742   -1.8970   -2.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135   -0.1595   -4.1899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6981   -1.0758   -5.3974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4504   -0.3651   -6.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537   -1.4977   -6.0007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6029   -2.3293   -7.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213   -2.1720   -4.9916 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1667   -3.6014   -4.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082   -2.3041   -5.7024 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9518   -3.0954   -6.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7545   -1.2190   -3.7400 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7510   -1.6913   -2.6605 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1190   -0.5461   -1.7129 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9139    0.1462   -1.0164 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4132   -0.8317    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439    3.2160    1.4412 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4769    4.6662    0.9418 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4654    7.7146    2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293    7.4249    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520    7.2050    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    5.9455    3.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    3.5932    4.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853    3.6860    4.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5764    0.5249    3.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959    2.1624    2.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065    3.3860    1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544    1.2695    0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769    0.4251    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    3.4172   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313    2.9865   -2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682    2.1199   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870    2.5243    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981    1.6881   -2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534    0.3670   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831    1.2045   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9792   -1.5600   -1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259   -2.6925   -2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863   -2.3803   -3.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5037    0.0874   -3.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055    0.7972   -4.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989   -1.9550   -5.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654   -0.8012   -7.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254   -0.5974   -6.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346   -3.0936   -6.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705   -3.6439   -4.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339   -4.2816   -5.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935   -4.0301   -3.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449   -2.7861   -5.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032   -1.3198   -5.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860   -2.7832   -7.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039   -0.3031   -4.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712   -2.5458   -2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6853   -2.0315   -3.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6883    0.1683   -2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232   -0.9265   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036   -0.4204    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097   -1.1129    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643   -1.7797   -0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269    3.2538    1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532    4.6915    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836    5.0531    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  1  0  0  0
 22 23  1  0  0  0  0
 16 15  1  0  0  0  0
 24 25  1  1  0  0  0
 31 11  1  0  0  0  0
 24 26  1  0  0  0  0
 13 14  2  0  0  0  0
 11 12  1  6  0  0  0
 14 15  1  0  0  0  0
 19 20  1  0  0  0  0
 17 28  1  0  0  0  0
 20 22  1  0  0  0  0
 33  5  1  0  0  0  0
 10  9  1  0  0  0  0
  9  5  1  0  0  0  0
 16 31  1  0  0  0  0
 17 16  1  0  0  0  0
 28 29  1  0  0  0  0
 33 34  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  2  0  0  0  0
  2 34  1  0  0  0  0
 29 30  1  0  0  0  0
  2  1  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 13 11  1  0  0  0  0
  5  6  1  1  0  0  0
 13 33  1  0  0  0  0
 33 76  1  1  0  0  0
 22 24  1  0  0  0  0
 20 21  1  0  0  0  0
 24 28  1  0  0  0  0
  6  7  2  0  0  0  0
 17 19  1  0  0  0  0
  6  8  1  0  0  0  0
 11 10  1  0  0  0  0
 26 27  1  0  0  0  0
 23 61  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 16 52  1  6  0  0  0
 14 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 28 68  1  6  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 20 58  1  1  0  0  0
 22 60  1  6  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  3 38  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 21 59  1  0  0  0  0
  8 41  1  0  0  0  0
 27 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026199

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]12C([H])([H])C([H])=C(C([H])([H])[H])C([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])(O[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/C29H44O5/c1-17-8-11-29(24(33)34)13-12-27(4)18(19(29)14-17)6-7-22-25(2)15-20(31)23(32)26(3,16-30)21(25)9-10-28(22,27)5/h6,8,19-23,30-32H,7,9-16H2,1-5H3,(H,33,34)/t19-,20+,21+,22+,23-,25-,26-,27+,28+,29-/m0/s1

> <INCHI_KEY>
KGULBZJMSIEKAP-SMWAXNCCSA-N

> <FORMULA>
C29H44O5

> <MOLECULAR_WEIGHT>
472.666

> <EXACT_MASS>
472.318874517

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
54.025849757616584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aR,6aS,6bR,8aR,9R,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
3.5335320683333347

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.553793907216573

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.686834412453615

> <JCHEM_PKA_STRONGEST_BASIC>
-2.787482617442854

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
133.13559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
    1.0448    7.0734    1.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    5.6271    1.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693    5.2190    3.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4753    3.7886    3.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899    2.7411    2.4781 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8507    1.4736    3.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897    0.6225    3.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768    1.3662    3.4102 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257    2.4708    1.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919    1.3663    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511    1.5728   -0.3477 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9133    2.5679   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038    2.2538    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    2.0264   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503    1.1065   -1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287    0.4316   -2.0635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5955   -0.7443   -3.0754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3742   -1.8970   -2.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135   -0.1595   -4.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981   -1.0758   -5.3974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4504   -0.3651   -6.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537   -1.4977   -6.0007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6029   -2.3293   -7.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213   -2.1720   -4.9916 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1667   -3.6014   -4.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082   -2.3041   -5.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518   -3.0954   -6.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7545   -1.2190   -3.7400 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7510   -1.6913   -2.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -0.5461   -1.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9139    0.1462   -1.0164 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4132   -0.8317    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439    3.2160    1.4412 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4769    4.6662    0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654    7.7146    2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293    7.4249    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520    7.2050    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    5.9455    3.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    3.5932    4.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853    3.6860    4.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5764    0.5249    3.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959    2.1624    2.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065    3.3860    1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544    1.2695    0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769    0.4251    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    3.4172   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313    2.9865   -2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682    2.1199   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870    2.5243    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981    1.6881   -2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534    0.3670   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831    1.2045   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9792   -1.5600   -1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259   -2.6925   -2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863   -2.3803   -3.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5037    0.0874   -3.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055    0.7972   -4.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989   -1.9550   -5.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654   -0.8012   -7.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254   -0.5974   -6.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346   -3.0936   -6.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705   -3.6439   -4.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339   -4.2816   -5.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935   -4.0301   -3.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449   -2.7861   -5.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032   -1.3198   -5.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860   -2.7832   -7.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039   -0.3031   -4.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712   -2.5458   -2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6853   -2.0315   -3.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6883    0.1683   -2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232   -0.9265   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036   -0.4204    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097   -1.1129    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643   -1.7797   -0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269    3.2538    1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532    4.6915    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836    5.0531    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  1
 22 23  1  0
 16 15  1  0
 24 25  1  1
 31 11  1  0
 24 26  1  0
 13 14  2  0
 11 12  1  6
 14 15  1  0
 19 20  1  0
 17 28  1  0
 20 22  1  0
 33  5  1  0
 10  9  1  0
  9  5  1  0
 16 31  1  0
 17 16  1  0
 28 29  1  0
 33 34  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  2 34  1  0
 29 30  1  0
  2  1  1  0
 30 31  1  0
 31 32  1  1
 13 11  1  0
  5  6  1  1
 13 33  1  0
 33 76  1  1
 22 24  1  0
 20 21  1  0
 24 28  1  0
  6  7  2  0
 17 19  1  0
  6  8  1  0
 11 10  1  0
 26 27  1  0
 23 61  1  0
 10 44  1  0
 10 45  1  0
  9 42  1  0
  9 43  1  0
 16 52  1  6
 14 49  1  0
 15 50  1  0
 15 51  1  0
 28 68  1  6
 29 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 19 56  1  0
 19 57  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 25 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 12 46  1  0
 12 47  1  0
 12 48  1  0
 20 58  1  1
 22 60  1  6
  4 39  1  0
  4 40  1  0
  3 38  1  0
 34 77  1  0
 34 78  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 32 73  1  0
 32 74  1  0
 32 75  1  0
 21 59  1  0
  8 41  1  0
 27 67  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.045   7.073   1.560  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.023   5.627   1.965  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.469   5.219   3.162  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.475   3.789   3.603  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.290   2.741   2.478  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.851   1.474   3.216  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.590   0.623   3.688  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.477   1.366   3.410  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.626   2.471   1.750  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.492   1.366   0.695  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.351   1.573  -0.348  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.913   2.568  -1.412  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.104   2.254   0.255  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.125   2.026  -0.252  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.450   1.107  -1.393  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.229   0.432  -2.063  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.596  -0.744  -3.075  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.374  -1.897  -2.391  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.514  -0.160  -4.190  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.698  -1.076  -5.397  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.450  -0.365  -6.388  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.354  -1.498  -6.001  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.603  -2.329  -7.147  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.621  -2.172  -4.992  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.167  -3.601  -4.627  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.008  -2.304  -5.702  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.952  -3.095  -6.886  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.755  -1.219  -3.740  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.751  -1.691  -2.660  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.119  -0.546  -1.713  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.914   0.146  -1.016  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.413  -0.832   0.094  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.244   3.216   1.441  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.477   4.666   0.942  0.00  0.00           C+0
HETATM   35  H   UNK     0       1.465   7.715   2.341  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.029   7.425   1.350  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.652   7.205   0.658  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.842   5.946   3.881  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.418   3.593   4.132  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.685   3.686   4.360  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.576   0.525   3.903  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.396   2.162   2.470  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.006   3.386   1.283  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.454   1.270   0.175  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.377   0.425   1.232  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.420   3.417  -0.944  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.131   2.986  -2.054  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.668   2.120  -2.060  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.987   2.524   0.191  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.998   1.688  -2.143  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.153   0.367  -1.002  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.183   1.204  -2.728  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.979  -1.560  -1.548  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.726  -2.692  -2.021  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.086  -2.380  -3.064  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.504   0.087  -3.785  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.105   0.797  -4.546  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.299  -1.955  -5.149  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.265  -0.801  -7.243  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.125  -0.597  -6.409  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.135  -3.094  -6.855  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.871  -3.644  -4.295  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.234  -4.282  -5.483  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.794  -4.030  -3.838  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.745  -2.786  -5.055  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.403  -1.320  -5.978  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.186  -2.783  -7.411  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.204  -0.303  -4.160  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.371  -2.546  -2.095  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.685  -2.031  -3.116  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.688   0.168  -2.311  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.823  -0.927  -0.962  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.404  -0.420   0.693  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.210  -1.113   0.789  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.064  -1.780  -0.310  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.727   3.254   1.959  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.153   4.691   0.085  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.484   5.053   0.574  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    3   34    1                                                  
CONECT    3    4    2   38                                                  
CONECT    4    5    3   39   40                                             
CONECT    5   33    9    4    6                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6   41                                                       
CONECT    9   10    5   42   43                                             
CONECT   10    9   11   44   45                                             
CONECT   11   31   12   13   10                                             
CONECT   12   11   46   47   48                                             
CONECT   13   14   11   33                                                  
CONECT   14   13   15   49                                                  
CONECT   15   16   14   50   51                                             
CONECT   16   15   31   17   52                                             
CONECT   17   18   28   16   19                                             
CONECT   18   17   53   54   55                                             
CONECT   19   20   17   56   57                                             
CONECT   20   19   22   21   58                                             
CONECT   21   20   59                                                       
CONECT   22   23   20   24   60                                             
CONECT   23   22   61                                                       
CONECT   24   25   26   22   28                                             
CONECT   25   24   62   63   64                                             
CONECT   26   24   27   65   66                                             
CONECT   27   26   67                                                       
CONECT   28   17   29   24   68                                             
CONECT   29   28   30   69   70                                             
CONECT   30   29   31   71   72                                             
CONECT   31   11   16   30   32                                             
CONECT   32   31   73   74   75                                             
CONECT   33    5   34   13   76                                             
CONECT   34   33    2   77   78                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   30                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  164    0
END

RDKit          3D

78 82  0  0  0  0  0  0  0  0999 V2000
    1.0448    7.0734    1.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    5.6271    1.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693    5.2190    3.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4753    3.7886    3.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899    2.7411    2.4781 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8507    1.4736    3.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897    0.6225    3.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768    1.3662    3.4102 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257    2.4708    1.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919    1.3663    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511    1.5728   -0.3477 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9133    2.5679   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038    2.2538    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    2.0264   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503    1.1065   -1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287    0.4316   -2.0635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5955   -0.7443   -3.0754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3742   -1.8970   -2.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135   -0.1595   -4.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981   -1.0758   -5.3974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4504   -0.3651   -6.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537   -1.4977   -6.0007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6029   -2.3293   -7.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213   -2.1720   -4.9916 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1667   -3.6014   -4.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082   -2.3041   -5.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518   -3.0954   -6.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7545   -1.2190   -3.7400 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7510   -1.6913   -2.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -0.5461   -1.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9139    0.1462   -1.0164 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4132   -0.8317    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439    3.2160    1.4412 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4769    4.6662    0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654    7.7146    2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293    7.4249    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520    7.2050    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    5.9455    3.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    3.5932    4.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853    3.6860    4.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5764    0.5249    3.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959    2.1624    2.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065    3.3860    1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544    1.2695    0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769    0.4251    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    3.4172   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313    2.9865   -2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682    2.1199   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870    2.5243    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981    1.6881   -2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534    0.3670   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831    1.2045   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9792   -1.5600   -1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259   -2.6925   -2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863   -2.3803   -3.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5037    0.0874   -3.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055    0.7972   -4.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989   -1.9550   -5.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654   -0.8012   -7.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254   -0.5974   -6.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346   -3.0936   -6.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705   -3.6439   -4.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339   -4.2816   -5.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935   -4.0301   -3.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449   -2.7861   -5.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032   -1.3198   -5.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860   -2.7832   -7.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039   -0.3031   -4.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712   -2.5458   -2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6853   -2.0315   -3.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6883    0.1683   -2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232   -0.9265   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036   -0.4204    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097   -1.1129    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643   -1.7797   -0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269    3.2538    1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532    4.6915    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836    5.0531    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  1
 22 23  1  0
 16 15  1  0
 24 25  1  1
 31 11  1  0
 24 26  1  0
 13 14  2  0
 11 12  1  6
 14 15  1  0
 19 20  1  0
 17 28  1  0
 20 22  1  0
 33  5  1  0
 10  9  1  0
  9  5  1  0
 16 31  1  0
 17 16  1  0
 28 29  1  0
 33 34  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  2 34  1  0
 29 30  1  0
  2  1  1  0
 30 31  1  0
 31 32  1  1
 13 11  1  0
  5  6  1  1
 13 33  1  0
 33 76  1  1
 22 24  1  0
 20 21  1  0
 24 28  1  0
  6  7  2  0
 17 19  1  0
  6  8  1  0
 11 10  1  0
 26 27  1  0
 23 61  1  0
 10 44  1  0
 10 45  1  0
  9 42  1  0
  9 43  1  0
 16 52  1  6
 14 49  1  0
 15 50  1  0
 15 51  1  0
 28 68  1  6
 29 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 19 56  1  0
 19 57  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 25 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 12 46  1  0
 12 47  1  0
 12 48  1  0
 20 58  1  1
 22 60  1  6
  4 39  1  0
  4 40  1  0
  3 38  1  0
 34 77  1  0
 34 78  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 32 73  1  0
 32 74  1  0
 32 75  1  0
 21 59  1  0
  8 41  1  0
 27 67  1  0
M  END

View in JSmol

Synonyms

Value	Source
2a,3b,23-Trihydroxy-30-noroleana-12,20-diene-28-Oate	Generator
2a,3b,23-Trihydroxy-30-noroleana-12,20-diene-28-Oic acid	Generator
2alpha,3beta,23-Trihydroxy-30-noroleana-12,20-diene-28-Oate	Generator
2Α,3β,23-trihydroxy-30-noroleana-12,20-diene-28-Oate	Generator
2Α,3β,23-trihydroxy-30-noroleana-12,20-diene-28-Oic acid	Generator

Chemical Formula

C₂₉H₄₄O₅

Average Mass

472.6660 Da

Monoisotopic Mass

472.31887 Da

IUPAC Name

(4aR,6aS,6bR,8aR,9R,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a-carboxylic acid

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]12C([H])([H])C([H])=C(C([H])([H])[H])C([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])(O[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/C29H44O5/c1-17-8-11-29(24(33)34)13-12-27(4)18(19(29)14-17)6-7-22-25(2)15-20(31)23(32)26(3,16-30)21(25)9-10-28(22,27)5/h6,8,19-23,30-32H,7,9-16H2,1-5H3,(H,33,34)/t19-,20+,21+,22+,23-,25-,26-,27+,28+,29-/m0/s1

InChI Key

KGULBZJMSIEKAP-SMWAXNCCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Akebia trifoliata	JEOL database	Mimaki, Y., et al, Chem. Pharm. Bull. 51, 960 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 12-beta-hydroxysteroids. These are hydroxysteroids carrying a beta-hydroxyl group at the 12-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

12-beta-hydroxysteroids

Alternative Parents

Substituents

12-beta-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.64	ALOGPS
logP	3.53	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.69	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	133.14 m³·mol⁻¹	ChemAxon
Polarizability	54.03 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12067090

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mimaki, Y., et al. (2003). Mimaki, Y., et al, Chem. Pharm. Bull. 51, 960 (2003). Chem. Pharm. Bull..

Showing NP-Card for 2alpha,3beta,23-trihydroxy-30-noroleana-12,20(21)-dien-28-oic acid (NP0026199)

MOL for NP0026199 (2alpha,3beta,23-trihydroxy-30-noroleana-12,20(21)-dien-28-oic acid)

3D MOL for NP0026199 (2alpha,3beta,23-trihydroxy-30-noroleana-12,20(21)-dien-28-oic acid)

3D SDF for NP0026199 (2alpha,3beta,23-trihydroxy-30-noroleana-12,20(21)-dien-28-oic acid)

3D-SDF for NP0026199 (2alpha,3beta,23-trihydroxy-30-noroleana-12,20(21)-dien-28-oic acid)

PDB for NP0026199 (2alpha,3beta,23-trihydroxy-30-noroleana-12,20(21)-dien-28-oic acid)

3D PDB for NP0026199 (2alpha,3beta,23-trihydroxy-30-noroleana-12,20(21)-dien-28-oic acid)

SMILES for NP0026199 (2alpha,3beta,23-trihydroxy-30-noroleana-12,20(21)-dien-28-oic acid)

INCHI for NP0026199 (2alpha,3beta,23-trihydroxy-30-noroleana-12,20(21)-dien-28-oic acid)

Structure for NP0026199 (2alpha,3beta,23-trihydroxy-30-noroleana-12,20(21)-dien-28-oic acid)

3D Structure for NP0026199 (2alpha,3beta,23-trihydroxy-30-noroleana-12,20(21)-dien-28-oic acid)