NP-MRD: Showing NP-Card for Poricoic acid G (NP0004126)

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Record Information

Version

1.0

Created at

2020-12-09 01:37:26 UTC

Updated at

2021-07-15 16:48:18 UTC

NP-MRD ID

NP0004126

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Poricoic acid G

Provided By

NPAtlas

Description

Poricoic acid G, also known as poricoate g, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Poricoic acid G is found in Poria and Poria cocos . It was first documented in 2002 (PMID: 11975480). Based on a literature review very few articles have been published on poricoic acid G (PMID: 21250700).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117503D          

 81 83  0  0  0  0            999 V2000
   -6.1070    1.5948    1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5596    1.2980    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4706    1.1790   -0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0836    1.1971    0.4379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6105    2.2269   -0.6219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1520    2.3936   -0.6157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4002    1.2041   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668    0.1527    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -0.8012    1.3020 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2443   -0.7993    1.1021 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5790   -0.1972   -0.2031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0606   -0.9159   -1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090    0.0349   -0.5175 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9048   -1.1179   -0.7256 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3285   -0.7225   -1.0554 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0015    0.0950    0.0069 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3964    0.4015   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4631    0.0168    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3293   -0.7350    1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8276    0.3246   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858   -1.9763    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143   -3.2327    0.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496   -1.4872    1.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562    0.8885   -1.7872 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9627    1.6785   -1.9548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929    1.6991   -1.5497 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0627    1.2431   -0.2393 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6974    2.1135    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499   -0.0742    0.0921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5012   -0.2893   -1.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8661   -1.3409    0.7247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2754   -1.7927    0.5711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4268   -3.1343    1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0215   -4.2058    0.7626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0428   -3.1631    2.4946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1733    1.7382    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5303    1.7046    2.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7488    0.1406   -0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4442    1.7149   -0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0500    1.6404   -1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606    1.5841    1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1261    3.1755   -0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0646    2.0134   -1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042    3.2879    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113    2.6632   -1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895   -1.8381    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983   -0.5424    2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -1.8636    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851   -0.3031    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809   -0.2481   -2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490   -1.6398   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618   -1.4824   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904    0.6680    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905   -1.7905   -1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9327   -1.6706   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4115   -0.2224   -2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643    1.0178    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285   -0.4547    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5284    0.9484   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7416   -0.1106    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8528   -1.7300    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3151   -0.9112    1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0613   -0.3828   -1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8155    1.3634   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5867    0.2609    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8485   -1.9639    2.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    0.2689   -2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364    2.5688   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123    1.6755   -2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117    2.7825   -1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279    3.0269    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6884    1.7041    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    2.5097    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159   -1.3017   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5524   -0.2263   -1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451    0.4394   -1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5112   -1.4417    1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684   -2.1687    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5467   -1.9657   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0349   -1.1012    0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7934   -2.4862    2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  3  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
  8 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 29  4  1  0  0  0  0
 27  7  1  0  0  0  0
 27 11  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 41  1  1  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13 53  1  1  0  0  0
 14 54  1  6  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  6  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 35 81  1  0  0  0  0
M  END

     RDKit          3D

 81 83  0  0  0  0  0  0  0  0999 V2000
   -6.1070    1.5948    1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5596    1.2980    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4706    1.1790   -0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0836    1.1971    0.4379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6105    2.2269   -0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520    2.3936   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002    1.2041   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668    0.1527    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -0.8012    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2443   -0.7993    1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790   -0.1972   -0.2031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0606   -0.9159   -1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090    0.0349   -0.5175 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9048   -1.1179   -0.7256 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3285   -0.7225   -1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015    0.0950    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3964    0.4015   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4631    0.0168    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3293   -0.7350    1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8276    0.3246   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858   -1.9763    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143   -3.2327    0.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496   -1.4872    1.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562    0.8885   -1.7872 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9627    1.6785   -1.9548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929    1.6991   -1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    1.2431   -0.2393 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6974    2.1135    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499   -0.0742    0.0921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5012   -0.2893   -1.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8661   -1.3409    0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2754   -1.7927    0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4268   -3.1343    1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0215   -4.2058    0.7626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0428   -3.1631    2.4946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1733    1.7382    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5303    1.7046    2.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7488    0.1406   -0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4442    1.7149   -0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0500    1.6404   -1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606    1.5841    1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1261    3.1755   -0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0646    2.0134   -1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042    3.2879    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113    2.6632   -1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895   -1.8381    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983   -0.5424    2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -1.8636    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851   -0.3031    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809   -0.2481   -2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490   -1.6398   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618   -1.4824   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904    0.6680    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905   -1.7905   -1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9327   -1.6706   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4115   -0.2224   -2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643    1.0178    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285   -0.4547    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5284    0.9484   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7416   -0.1106    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8528   -1.7300    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3151   -0.9112    1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0613   -0.3828   -1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8155    1.3634   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5867    0.2609    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8485   -1.9639    2.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    0.2689   -2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364    2.5688   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123    1.6755   -2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117    2.7825   -1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279    3.0269    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6884    1.7041    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    2.5097    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159   -1.3017   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5524   -0.2263   -1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451    0.4394   -1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5112   -1.4417    1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684   -2.1687    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5467   -1.9657   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0349   -1.1012    0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7934   -2.4862    2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 14 21  1  0
 21 22  2  0
 21 23  1  0
 13 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  1
  8 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 29  4  1  0
 27  7  1  0
 27 11  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  1
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  1
 14 54  1  6
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 20 65  1  0
 23 66  1  0
 24 67  1  6
 25 68  1  0
 26 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 32 80  1  0
 35 81  1  0
M  END


  Mrv1652307012117503D          

 81 83  0  0  0  0            999 V2000
   -6.1070    1.5948    1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5596    1.2980    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4706    1.1790   -0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0836    1.1971    0.4379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6105    2.2269   -0.6219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1520    2.3936   -0.6157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4002    1.2041   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668    0.1527    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -0.8012    1.3020 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2443   -0.7993    1.1021 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5790   -0.1972   -0.2031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0606   -0.9159   -1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090    0.0349   -0.5175 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9048   -1.1179   -0.7256 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3285   -0.7225   -1.0554 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0015    0.0950    0.0069 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3964    0.4015   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4631    0.0168    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3293   -0.7350    1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8276    0.3246   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858   -1.9763    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143   -3.2327    0.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496   -1.4872    1.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562    0.8885   -1.7872 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9627    1.6785   -1.9548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929    1.6991   -1.5497 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0627    1.2431   -0.2393 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6974    2.1135    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499   -0.0742    0.0921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5012   -0.2893   -1.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8661   -1.3409    0.7247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2754   -1.7927    0.5711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4268   -3.1343    1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0215   -4.2058    0.7626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0428   -3.1631    2.4946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1733    1.7382    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5303    1.7046    2.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7488    0.1406   -0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4442    1.7149   -0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0500    1.6404   -1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606    1.5841    1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1261    3.1755   -0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0646    2.0134   -1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042    3.2879    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113    2.6632   -1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895   -1.8381    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983   -0.5424    2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -1.8636    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851   -0.3031    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809   -0.2481   -2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490   -1.6398   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618   -1.4824   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904    0.6680    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905   -1.7905   -1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9327   -1.6706   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4115   -0.2224   -2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643    1.0178    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285   -0.4547    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5284    0.9484   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7416   -0.1106    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8528   -1.7300    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3151   -0.9112    1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0613   -0.3828   -1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8155    1.3634   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5867    0.2609    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8485   -1.9639    2.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    0.2689   -2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364    2.5688   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123    1.6755   -2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117    2.7825   -1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279    3.0269    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6884    1.7041    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    2.5097    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159   -1.3017   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5524   -0.2263   -1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451    0.4394   -1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5112   -1.4417    1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684   -2.1687    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5467   -1.9657   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0349   -1.1012    0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7934   -2.4862    2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  3  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
  8 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 29  4  1  0  0  0  0
 27  7  1  0  0  0  0
 27 11  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 41  1  1  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13 53  1  1  0  0  0
 14 54  1  6  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  6  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 35 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004126

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]1(C2=C(C([H])([H])C([H])([H])[C@@]1([H])C(=C([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])([C@]([H])(C(=O)O[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O5/c1-18(2)9-8-10-20(27(34)35)26-24(31)17-30(7)23-12-11-21(19(3)4)28(5,15-14-25(32)33)22(23)13-16-29(26,30)6/h9,20-21,24,26,31H,3,8,10-17H2,1-2,4-7H3,(H,32,33)(H,34,35)/t20-,21+,24-,26+,28+,29-,30+/m1/s1

> <INCHI_KEY>
VPTZOSBKEDUOFE-KXGBKNTBSA-N

> <FORMULA>
C30H46O5

> <MOLECULAR_WEIGHT>
486.693

> <EXACT_MASS>
486.334524581

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
57.278303069936456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,9bH-cyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid

> <ALOGPS_LOGP>
4.89

> <JCHEM_LOGP>
5.504804079666667

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.074448743376338

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.472384664136898

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8541809967803946

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
139.684

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,4H,5H,7H,8H,9H-cyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 83  0  0  0  0  0  0  0  0999 V2000
   -6.1070    1.5948    1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5596    1.2980    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4706    1.1790   -0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0836    1.1971    0.4379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6105    2.2269   -0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520    2.3936   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002    1.2041   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668    0.1527    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -0.8012    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2443   -0.7993    1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790   -0.1972   -0.2031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0606   -0.9159   -1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090    0.0349   -0.5175 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9048   -1.1179   -0.7256 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3285   -0.7225   -1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015    0.0950    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3964    0.4015   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4631    0.0168    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3293   -0.7350    1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8276    0.3246   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858   -1.9763    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143   -3.2327    0.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496   -1.4872    1.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562    0.8885   -1.7872 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9627    1.6785   -1.9548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929    1.6991   -1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    1.2431   -0.2393 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6974    2.1135    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499   -0.0742    0.0921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5012   -0.2893   -1.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8661   -1.3409    0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2754   -1.7927    0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4268   -3.1343    1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0215   -4.2058    0.7626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0428   -3.1631    2.4946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1733    1.7382    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5303    1.7046    2.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7488    0.1406   -0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4442    1.7149   -0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0500    1.6404   -1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606    1.5841    1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1261    3.1755   -0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0646    2.0134   -1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042    3.2879    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113    2.6632   -1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895   -1.8381    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983   -0.5424    2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -1.8636    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851   -0.3031    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809   -0.2481   -2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490   -1.6398   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618   -1.4824   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904    0.6680    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905   -1.7905   -1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9327   -1.6706   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4115   -0.2224   -2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643    1.0178    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285   -0.4547    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5284    0.9484   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7416   -0.1106    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8528   -1.7300    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3151   -0.9112    1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0613   -0.3828   -1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8155    1.3634   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5867    0.2609    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8485   -1.9639    2.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    0.2689   -2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364    2.5688   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123    1.6755   -2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117    2.7825   -1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279    3.0269    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6884    1.7041    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    2.5097    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159   -1.3017   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5524   -0.2263   -1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451    0.4394   -1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5112   -1.4417    1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684   -2.1687    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5467   -1.9657   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0349   -1.1012    0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7934   -2.4862    2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 14 21  1  0
 21 22  2  0
 21 23  1  0
 13 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  1
  8 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 29  4  1  0
 27  7  1  0
 27 11  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  1
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  1
 14 54  1  6
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 20 65  1  0
 23 66  1  0
 24 67  1  6
 25 68  1  0
 26 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 32 80  1  0
 35 81  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.107   1.595   1.687  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.560   1.298   0.503  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.471   1.179  -0.662  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.084   1.197   0.438  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.611   2.227  -0.622  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.152   2.394  -0.616  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.400   1.204  -0.127  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.967   0.153   0.407  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.256  -0.801   1.302  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.244  -0.799   1.102  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.579  -0.197  -0.203  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.061  -0.916  -1.374  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.009   0.035  -0.518  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.905  -1.118  -0.726  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.329  -0.723  -1.055  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.002   0.095   0.007  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.396   0.402  -0.498  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.463   0.017   0.166  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.329  -0.735   1.437  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.828   0.325  -0.340  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.986  -1.976   0.477  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.814  -3.233   0.387  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.250  -1.487   1.750  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.856   0.889  -1.787  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.963   1.679  -1.955  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.593   1.699  -1.550  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.063   1.243  -0.239  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.697   2.114   0.824  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.450  -0.074   0.092  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.501  -0.289  -1.418  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.866  -1.341   0.725  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.275  -1.793   0.571  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.427  -3.134   1.260  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.021  -4.206   0.763  0.00  0.00           O+0
HETATM   35  O   UNK     0      -6.043  -3.163   2.495  0.00  0.00           O+0
HETATM   36  H   UNK     0      -7.173   1.738   1.770  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.530   1.705   2.600  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.749   0.141  -0.839  0.00  0.00           H+0
HETATM   39  H   UNK     0      -7.444   1.715  -0.467  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.050   1.640  -1.589  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.661   1.584   1.383  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.126   3.176  -0.283  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.065   2.013  -1.604  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.904   3.288   0.031  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.811   2.663  -1.651  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.589  -1.838   1.193  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.498  -0.542   2.379  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.631  -1.864   1.110  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.785  -0.303   1.907  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.581  -0.248  -2.084  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.849  -1.640  -1.008  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.662  -1.482  -1.994  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.490   0.668   0.288  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.591  -1.791  -1.563  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.933  -1.671  -1.157  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.412  -0.222  -2.030  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.464   1.018   0.227  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.128  -0.455   0.962  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.528   0.948  -1.423  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.742  -0.111   2.158  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.853  -1.730   1.292  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.315  -0.911   1.919  0.00  0.00           H+0
HETATM   63  H   UNK     0       9.061  -0.383  -1.164  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.816   1.363  -0.780  0.00  0.00           H+0
HETATM   65  H   UNK     0       9.587   0.261   0.476  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.849  -1.964   2.412  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.688   0.269  -2.666  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.936   2.569  -1.558  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.112   1.676  -2.399  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.912   2.783  -1.469  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.028   3.027   0.866  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.688   1.704   1.828  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.658   2.510   0.469  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.116  -1.302  -1.694  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.552  -0.226  -1.775  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.845   0.439  -1.930  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.511  -1.442   1.789  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.268  -2.169   0.201  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.547  -1.966  -0.486  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.035  -1.101   0.994  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.793  -2.486   2.658  0.00  0.00           H+0
CONECT    1    2   36   37                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   38   39   40                                             
CONECT    4    2    5   29   41                                             
CONECT    5    4    6   42   43                                             
CONECT    6    5    7   44   45                                             
CONECT    7    6    8   27                                                  
CONECT    8    7    9   29                                                  
CONECT    9    8   10   46   47                                             
CONECT   10    9   11   48   49                                             
CONECT   11   10   12   13   27                                             
CONECT   12   11   50   51   52                                             
CONECT   13   11   14   24   53                                             
CONECT   14   13   15   21   54                                             
CONECT   15   14   16   55   56                                             
CONECT   16   15   17   57   58                                             
CONECT   17   16   18   59                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   60   61   62                                             
CONECT   20   18   63   64   65                                             
CONECT   21   14   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   66                                                       
CONECT   24   13   25   26   67                                             
CONECT   25   24   68                                                       
CONECT   26   24   27   69   70                                             
CONECT   27   26   28    7   11                                             
CONECT   28   27   71   72   73                                             
CONECT   29    8   30   31    4                                             
CONECT   30   29   74   75   76                                             
CONECT   31   29   32   77   78                                             
CONECT   32   31   33   79   80                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   81                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   35                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  166    0
END

RDKit          3D

81 83  0  0  0  0  0  0  0  0999 V2000
   -6.1070    1.5948    1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5596    1.2980    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4706    1.1790   -0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0836    1.1971    0.4379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6105    2.2269   -0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520    2.3936   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002    1.2041   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668    0.1527    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -0.8012    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2443   -0.7993    1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790   -0.1972   -0.2031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0606   -0.9159   -1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090    0.0349   -0.5175 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9048   -1.1179   -0.7256 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3285   -0.7225   -1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015    0.0950    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3964    0.4015   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4631    0.0168    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3293   -0.7350    1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8276    0.3246   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858   -1.9763    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143   -3.2327    0.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496   -1.4872    1.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562    0.8885   -1.7872 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9627    1.6785   -1.9548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929    1.6991   -1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    1.2431   -0.2393 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6974    2.1135    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499   -0.0742    0.0921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5012   -0.2893   -1.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8661   -1.3409    0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2754   -1.7927    0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4268   -3.1343    1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0215   -4.2058    0.7626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0428   -3.1631    2.4946 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5303    1.7046    2.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7488    0.1406   -0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4442    1.7149   -0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0500    1.6404   -1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606    1.5841    1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1261    3.1755   -0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0646    2.0134   -1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4983   -0.5424    2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -1.8636    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851   -0.3031    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809   -0.2481   -2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490   -1.6398   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618   -1.4824   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904    0.6680    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905   -1.7905   -1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9327   -1.6706   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4115   -0.2224   -2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643    1.0178    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285   -0.4547    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5284    0.9484   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7416   -0.1106    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8528   -1.7300    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3151   -0.9112    1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8155    1.3634   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5867    0.2609    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8485   -1.9639    2.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    0.2689   -2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364    2.5688   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123    1.6755   -2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117    2.7825   -1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279    3.0269    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6884    1.7041    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    2.5097    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159   -1.3017   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5524   -0.2263   -1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451    0.4394   -1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5112   -1.4417    1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684   -2.1687    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5467   -1.9657   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0349   -1.1012    0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7934   -2.4862    2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
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 35 81  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
16alpha-Hydroxy-3,4-seco-lanosta-4(28),8,24-triene-3,21-dioic acid	ChEBI
16a-Hydroxy-3,4-seco-lanosta-4(28),8,24-triene-3,21-dioate	Generator
16a-Hydroxy-3,4-seco-lanosta-4(28),8,24-triene-3,21-dioic acid	Generator
16alpha-Hydroxy-3,4-seco-lanosta-4(28),8,24-triene-3,21-dioate	Generator
16Α-hydroxy-3,4-seco-lanosta-4(28),8,24-triene-3,21-dioate	Generator
16Α-hydroxy-3,4-seco-lanosta-4(28),8,24-triene-3,21-dioic acid	Generator
Poricoate g	Generator

Chemical Formula

C₃₀H₄₆O₅

Average Mass

486.6930 Da

Monoisotopic Mass

486.33452 Da

IUPAC Name

(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,9bH-cyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid

Traditional Name

(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,4H,5H,7H,8H,9H-cyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCC[C@H]([C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@](C)(CCC(O)=O)[C@@H](CC3)C(C)=C)C(O)=O

InChI Identifier

InChI=1S/C30H46O5/c1-18(2)9-8-10-20(27(34)35)26-24(31)17-30(7)23-12-11-21(19(3)4)28(5,15-14-25(32)33)22(23)13-16-29(26,30)6/h9,20-21,24,26,31H,3,8,10-17H2,1-2,4-7H3,(H,32,33)(H,34,35)/t20-,21+,24-,26+,28+,29-,30+/m1/s1

InChI Key

VPTZOSBKEDUOFE-KXGBKNTBSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Poria	NPAtlas	11975480
Wolfiporia cocos	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Carbocyclic fatty acid
Medium-chain fatty acid
Branched fatty acid
Methyl-branched fatty acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

secondary alcohol (CHEBI:68355 )
dicarboxylic acid (CHEBI:68355 )
tricyclic triterpenoid (CHEBI:68355 )

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	4.89	ALOGPS
logP	5.5	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.47	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	139.68 m³·mol⁻¹	ChemAxon
Polarizability	57.28 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA009590

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00043841

Chemspider ID

4582012

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

68355

Good Scents ID

Not Available

References

General References

Ukiya M, Akihisa T, Tokuda H, Hirano M, Oshikubo M, Nobukuni Y, Kimura Y, Tai T, Kondo S, Nishino H: Inhibition of tumor-promoting effects by poricoic acids G and H and other lanostane-type triterpenes and cytotoxic activity of poricoic acids A and G from Poria cocos. J Nat Prod. 2002 Apr;65(4):462-5. doi: 10.1021/np0103721. [PubMed:11975480 ]
Kikuchi T, Uchiyama E, Ukiya M, Tabata K, Kimura Y, Suzuki T, Akihisa T: Cytotoxic and apoptosis-inducing activities of triterpene acids from Poria cocos. J Nat Prod. 2011 Feb 25;74(2):137-44. doi: 10.1021/np100402b. Epub 2011 Jan 20. [PubMed:21250700 ]

Showing NP-Card for Poricoic acid G (NP0004126)

MOL for NP0004126 (Poricoic acid G)

3D MOL for NP0004126 (Poricoic acid G)

3D SDF for NP0004126 (Poricoic acid G)

3D-SDF for NP0004126 (Poricoic acid G)

PDB for NP0004126 (Poricoic acid G)

3D PDB for NP0004126 (Poricoic acid G)

SMILES for NP0004126 (Poricoic acid G)

INCHI for NP0004126 (Poricoic acid G)

Structure for NP0004126 (Poricoic acid G)

3D Structure for NP0004126 (Poricoic acid G)