NP-MRD: Showing NP-Card for 20-hydroxylucidenic acid P (NP0005828)

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Record Information

Version

2.0

Created at

2020-12-09 02:58:37 UTC

Updated at

2021-07-15 16:53:05 UTC

NP-MRD ID

NP0005828

Secondary Accession Numbers

None

Natural Product Identification

Common Name

20-hydroxylucidenic acid P

Provided By

NPAtlas

Description

20-hydroxylucidenic acid P is found in Ganoderma lucidum. 20-hydroxylucidenic acid P was first documented in 2005 (PMID: 15844948). Based on a literature review very few articles have been published on 20-hydroxylucidenic acid P.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118053D          

 80 83  0  0  0  0            999 V2000
    2.5359   -2.5320    4.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350   -1.5621    3.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -0.4272    3.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604   -1.8370    1.9503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8087   -0.8600    1.2253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5804   -1.2470    0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -2.2286    1.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275   -0.4591   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178    0.4983   -0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805    1.2199   -1.8875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1614    0.5845   -3.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410    1.4885   -1.6326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3763    0.6847   -0.4603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8458    0.7888   -0.3233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6464    0.5842   -1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1518    2.2176    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3702   -0.1294    0.7341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7540   -0.0954    0.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9070   -1.5370    0.4411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4087   -1.5415    0.6566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7735   -0.6900   -0.4118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8931   -1.4504   -1.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6530    0.8220   -0.4376 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5639    1.8242    0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273    1.3867   -1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793    1.7370   -2.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504    1.4561   -0.7077 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8374    0.1707    0.0816 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0177   -0.6859   -0.0868 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3713   -1.1666   -1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7174   -1.8973    0.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2151   -0.1338    0.6241 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6948    1.2060    0.2309 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9134    1.4974    1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3716    0.7117    1.9229 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5371    2.7141    0.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807   -0.4156   -0.0397 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3863   -1.4264   -1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   -2.5127    4.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000   -2.3960    5.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456   -3.5500    3.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889    0.0506    1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029    2.2389   -2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207    1.1904   -3.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    1.2084   -2.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464    2.5617   -1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610    1.1873    0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6630   -0.4805   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4130    1.2482   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7197    0.7970   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4765    2.4286    1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1880    2.2832    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189    2.9530   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9974    0.1227    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1645   -0.8321    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3617   -2.2165    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2104   -1.9142   -0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1867   -1.2445    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219   -2.6148    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792   -0.9042   -2.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9262   -1.8358   -2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222   -2.3818   -1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828    1.6750    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4112    1.8786    1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911    2.8348    0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748    1.5851   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447    2.3694   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025    0.5193    1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747   -2.1653   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4936   -1.3356   -1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084   -0.4615   -2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820   -2.3628    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.1364    1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1103   -0.8253    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    2.0439    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0069    1.3045   -0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1416    3.4823    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616   -1.6429   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919   -2.4082   -0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992   -1.0121   -2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
  9 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  1  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37  5  1  0  0  0  0
 21  8  1  0  0  0  0
 37 23  1  0  0  0  0
 21 13  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  5 42  1  1  0  0  0
 10 43  1  6  0  0  0
 11 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 47  1  1  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 54  1  1  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  1  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 36 77  1  0  0  0  0
 38 78  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
M  END

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
    2.5359   -2.5320    4.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350   -1.5621    3.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -0.4272    3.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604   -1.8370    1.9503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8087   -0.8600    1.2253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5804   -1.2470    0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -2.2286    1.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275   -0.4591   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178    0.4983   -0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805    1.2199   -1.8875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1614    0.5845   -3.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410    1.4885   -1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3763    0.6847   -0.4603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8458    0.7888   -0.3233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6464    0.5842   -1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1518    2.2176    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3702   -0.1294    0.7341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7540   -0.0954    0.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9070   -1.5370    0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087   -1.5415    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7735   -0.6900   -0.4118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8931   -1.4504   -1.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6530    0.8220   -0.4376 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5639    1.8242    0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273    1.3867   -1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793    1.7370   -2.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504    1.4561   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374    0.1707    0.0816 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0177   -0.6859   -0.0868 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3713   -1.1666   -1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7174   -1.8973    0.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2151   -0.1338    0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6948    1.2060    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9134    1.4974    1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3716    0.7117    1.9229 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5371    2.7141    0.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807   -0.4156   -0.0397 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3863   -1.4264   -1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   -2.5127    4.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000   -2.3960    5.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456   -3.5500    3.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889    0.0506    1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029    2.2389   -2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207    1.1904   -3.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    1.2084   -2.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464    2.5617   -1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610    1.1873    0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6630   -0.4805   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4130    1.2482   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7197    0.7970   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4765    2.4286    1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1880    2.2832    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189    2.9530   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9974    0.1227    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1645   -0.8321    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3617   -2.2165    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2104   -1.9142   -0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1867   -1.2445    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219   -2.6148    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792   -0.9042   -2.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9262   -1.8358   -2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222   -2.3818   -1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828    1.6750    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4112    1.8786    1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911    2.8348    0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748    1.5851   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447    2.3694   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025    0.5193    1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747   -2.1653   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4936   -1.3356   -1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084   -0.4615   -2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820   -2.3628    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.1364    1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1103   -0.8253    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    2.0439    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0069    1.3045   -0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1416    3.4823    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616   -1.6429   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919   -2.4082   -0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992   -1.0121   -2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
  9 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  1
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 28 37  1  0
 37 38  1  6
 37  5  1  0
 21  8  1  0
 37 23  1  0
 21 13  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  1
 10 43  1  6
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  1
 15 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  1
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  1
 30 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 36 77  1  0
 38 78  1  0
 38 79  1  0
 38 80  1  0
M  END


  Mrv1652307012118053D          

 80 83  0  0  0  0            999 V2000
    2.5359   -2.5320    4.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350   -1.5621    3.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -0.4272    3.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604   -1.8370    1.9503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8087   -0.8600    1.2253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5804   -1.2470    0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -2.2286    1.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275   -0.4591   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178    0.4983   -0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805    1.2199   -1.8875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1614    0.5845   -3.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410    1.4885   -1.6326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3763    0.6847   -0.4603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8458    0.7888   -0.3233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6464    0.5842   -1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1518    2.2176    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3702   -0.1294    0.7341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7540   -0.0954    0.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9070   -1.5370    0.4411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4087   -1.5415    0.6566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7735   -0.6900   -0.4118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8931   -1.4504   -1.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6530    0.8220   -0.4376 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5639    1.8242    0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273    1.3867   -1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793    1.7370   -2.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504    1.4561   -0.7077 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8374    0.1707    0.0816 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0177   -0.6859   -0.0868 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3713   -1.1666   -1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7174   -1.8973    0.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2151   -0.1338    0.6241 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6948    1.2060    0.2309 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9134    1.4974    1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3716    0.7117    1.9229 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5371    2.7141    0.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807   -0.4156   -0.0397 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3863   -1.4264   -1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   -2.5127    4.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000   -2.3960    5.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456   -3.5500    3.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889    0.0506    1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029    2.2389   -2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207    1.1904   -3.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    1.2084   -2.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464    2.5617   -1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610    1.1873    0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6630   -0.4805   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4130    1.2482   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7197    0.7970   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4765    2.4286    1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1880    2.2832    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189    2.9530   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9974    0.1227    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1645   -0.8321    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3617   -2.2165    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2104   -1.9142   -0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1867   -1.2445    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219   -2.6148    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792   -0.9042   -2.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9262   -1.8358   -2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222   -2.3818   -1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828    1.6750    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4112    1.8786    1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911    2.8348    0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748    1.5851   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447    2.3694   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025    0.5193    1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747   -2.1653   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4936   -1.3356   -1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084   -0.4615   -2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820   -2.3628    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.1364    1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1103   -0.8253    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    2.0439    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0069    1.3045   -0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1416    3.4823    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616   -1.6429   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919   -2.4082   -0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992   -1.0121   -2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
  9 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  1  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37  5  1  0  0  0  0
 21  8  1  0  0  0  0
 37 23  1  0  0  0  0
 21 13  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  5 42  1  1  0  0  0
 10 43  1  6  0  0  0
 11 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 47  1  1  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 54  1  1  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  1  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 36 77  1  0  0  0  0
 38 78  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005828

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C(=O)[C@]2(C3=C(C(=O)[C@@]([H])(OC(=O)C([H])([H])[H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@]3([H])O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O9/c1-14(30)38-24-23(36)22-21(15(31)12-16-25(2,3)18(32)8-10-26(16,22)4)29(7)19(33)13-17(28(24,29)6)27(5,37)11-9-20(34)35/h15-18,24,31-32,37H,8-13H2,1-7H3,(H,34,35)/t15-,16-,17+,18-,24+,26-,27+,28-,29-/m0/s1

> <INCHI_KEY>
FFMHRFMHJKVBHE-OOLUJHIHSA-N

> <FORMULA>
C29H42O9

> <MOLECULAR_WEIGHT>
534.646

> <EXACT_MASS>
534.282882932

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
56.97262223715495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-[(2S,5S,7R,9S,11R,14S,15R,16S)-16-(acetyloxy)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-4-hydroxypentanoic acid

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
1.4612357460000003

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.272625919667544

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9071010819281153

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8070131852090584

> <JCHEM_POLAR_SURFACE_AREA>
158.43

> <JCHEM_REFRACTIVITY>
136.6832

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(2S,5S,7R,9S,11R,14S,15R,16S)-16-(acetyloxy)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-4-hydroxypentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
    2.5359   -2.5320    4.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350   -1.5621    3.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -0.4272    3.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604   -1.8370    1.9503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8087   -0.8600    1.2253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5804   -1.2470    0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -2.2286    1.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275   -0.4591   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178    0.4983   -0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805    1.2199   -1.8875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1614    0.5845   -3.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410    1.4885   -1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3763    0.6847   -0.4603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8458    0.7888   -0.3233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6464    0.5842   -1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1518    2.2176    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3702   -0.1294    0.7341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7540   -0.0954    0.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9070   -1.5370    0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087   -1.5415    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7735   -0.6900   -0.4118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8931   -1.4504   -1.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6530    0.8220   -0.4376 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5639    1.8242    0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273    1.3867   -1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793    1.7370   -2.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504    1.4561   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374    0.1707    0.0816 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0177   -0.6859   -0.0868 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3713   -1.1666   -1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7174   -1.8973    0.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2151   -0.1338    0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6948    1.2060    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9134    1.4974    1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3716    0.7117    1.9229 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5371    2.7141    0.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807   -0.4156   -0.0397 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3863   -1.4264   -1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   -2.5127    4.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000   -2.3960    5.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456   -3.5500    3.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889    0.0506    1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029    2.2389   -2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207    1.1904   -3.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    1.2084   -2.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464    2.5617   -1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610    1.1873    0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6630   -0.4805   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4130    1.2482   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7197    0.7970   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4765    2.4286    1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1880    2.2832    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189    2.9530   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9974    0.1227    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1645   -0.8321    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3617   -2.2165    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2104   -1.9142   -0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1867   -1.2445    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219   -2.6148    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792   -0.9042   -2.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9262   -1.8358   -2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222   -2.3818   -1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828    1.6750    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4112    1.8786    1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911    2.8348    0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748    1.5851   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447    2.3694   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025    0.5193    1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747   -2.1653   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4936   -1.3356   -1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084   -0.4615   -2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820   -2.3628    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.1364    1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1103   -0.8253    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    2.0439    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0069    1.3045   -0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1416    3.4823    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616   -1.6429   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919   -2.4082   -0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992   -1.0121   -2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
  9 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  1
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 28 37  1  0
 37 38  1  6
 37  5  1  0
 21  8  1  0
 37 23  1  0
 21 13  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  1
 10 43  1  6
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  1
 15 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  1
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  1
 30 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 36 77  1  0
 38 78  1  0
 38 79  1  0
 38 80  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       2.536  -2.532   4.122  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.835  -1.562   3.256  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.584  -0.427   3.783  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.460  -1.837   1.950  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.809  -0.860   1.225  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.580  -1.247   0.856  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.092  -2.229   1.387  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.327  -0.459  -0.134  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.718   0.498  -0.813  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.381   1.220  -1.888  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.161   0.585  -3.105  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.841   1.488  -1.633  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.376   0.685  -0.460  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.846   0.789  -0.323  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.646   0.584  -1.566  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.152   2.218   0.158  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.370  -0.129   0.734  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.754  -0.095   0.693  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.907  -1.537   0.441  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.409  -1.542   0.657  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.773  -0.690  -0.412  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.893  -1.450  -1.699  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.653   0.822  -0.438  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.564   1.824   0.686  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.527   1.387  -1.463  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.379   1.737  -2.599  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.850   1.456  -0.708  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.837   0.171   0.082  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.018  -0.686  -0.087  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.371  -1.167  -1.453  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.717  -1.897   0.635  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.215  -0.134   0.624  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.695   1.206   0.231  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.913   1.497   1.075  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.372   0.712   1.923  0.00  0.00           O+0
HETATM   36  O   UNK     0       7.537   2.714   0.876  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.481  -0.416  -0.040  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.386  -1.426  -1.141  0.00  0.00           C+0
HETATM   39  H   UNK     0       3.637  -2.513   4.009  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.200  -2.396   5.170  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.146  -3.550   3.827  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.689   0.051   1.860  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.903   2.239  -2.020  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.121   1.190  -3.867  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.381   1.208  -2.555  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.046   2.562  -1.473  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.961   1.187   0.447  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.663  -0.481  -1.913  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.413   1.248  -2.394  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.720   0.797  -1.290  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.476   2.429   1.012  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.188   2.283   0.542  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.919   2.953  -0.628  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.997   0.123   1.750  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.165  -0.832   1.174  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.362  -2.216   1.212  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.210  -1.914  -0.534  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.187  -1.244   1.678  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.122  -2.615   0.420  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.379  -0.904  -2.514  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.926  -1.836  -2.073  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.522  -2.382  -1.575  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.383   1.675   1.256  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.411   1.879   1.354  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.491   2.835   0.184  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.675   1.585  -1.399  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.745   2.369  -0.095  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.902   0.519   1.170  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.975  -2.165  -1.726  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.494  -1.336  -1.448  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.208  -0.462  -2.268  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.582  -2.363   0.787  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.050  -0.136   1.746  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.110  -0.825   0.523  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.014   2.044   0.477  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.007   1.305  -0.824  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.142   3.482   0.383  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.362  -1.643  -1.469  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.792  -2.408  -0.801  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.899  -1.012  -2.032  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   37   42                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   21                                                  
CONECT    9    8   10   23                                                  
CONECT   10    9   11   12   43                                             
CONECT   11   10   44                                                       
CONECT   12   10   13   45   46                                             
CONECT   13   12   14   21   47                                             
CONECT   14   13   15   16   17                                             
CONECT   15   14   48   49   50                                             
CONECT   16   14   51   52   53                                             
CONECT   17   14   18   19   54                                             
CONECT   18   17   55                                                       
CONECT   19   17   20   56   57                                             
CONECT   20   19   21   58   59                                             
CONECT   21   20   22    8   13                                             
CONECT   22   21   60   61   62                                             
CONECT   23    9   24   25   37                                             
CONECT   24   23   63   64   65                                             
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   66   67                                             
CONECT   28   27   29   37   68                                             
CONECT   29   28   30   31   32                                             
CONECT   30   29   69   70   71                                             
CONECT   31   29   72                                                       
CONECT   32   29   33   73   74                                             
CONECT   33   32   34   75   76                                             
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   77                                                       
CONECT   37   28   38    5   23                                             
CONECT   38   37   78   79   80                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    5                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   15                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   30                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   33                                                            
CONECT   77   36                                                            
CONECT   78   38                                                            
CONECT   79   38                                                            
CONECT   80   38                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  166    0
END

RDKit          3D

80 83  0  0  0  0  0  0  0  0999 V2000
    2.5359   -2.5320    4.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350   -1.5621    3.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -0.4272    3.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604   -1.8370    1.9503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8087   -0.8600    1.2253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5804   -1.2470    0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -2.2286    1.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275   -0.4591   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178    0.4983   -0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805    1.2199   -1.8875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1614    0.5845   -3.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410    1.4885   -1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3763    0.6847   -0.4603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8458    0.7888   -0.3233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6464    0.5842   -1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1518    2.2176    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3702   -0.1294    0.7341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7540   -0.0954    0.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9070   -1.5370    0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087   -1.5415    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7735   -0.6900   -0.4118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8931   -1.4504   -1.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6530    0.8220   -0.4376 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5639    1.8242    0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273    1.3867   -1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793    1.7370   -2.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504    1.4561   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374    0.1707    0.0816 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0177   -0.6859   -0.0868 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3713   -1.1666   -1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7174   -1.8973    0.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2151   -0.1338    0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6948    1.2060    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9134    1.4974    1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3716    0.7117    1.9229 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5371    2.7141    0.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807   -0.4156   -0.0397 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3863   -1.4264   -1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   -2.5127    4.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000   -2.3960    5.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456   -3.5500    3.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889    0.0506    1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029    2.2389   -2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207    1.1904   -3.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    1.2084   -2.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464    2.5617   -1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9610    1.1873    0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6630   -0.4805   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4130    1.2482   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7197    0.7970   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4765    2.4286    1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1880    2.2832    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189    2.9530   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9974    0.1227    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1645   -0.8321    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3617   -2.2165    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2104   -1.9142   -0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1867   -1.2445    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219   -2.6148    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792   -0.9042   -2.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9262   -1.8358   -2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222   -2.3818   -1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828    1.6750    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4112    1.8786    1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911    2.8348    0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748    1.5851   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447    2.3694   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025    0.5193    1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747   -2.1653   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4936   -1.3356   -1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084   -0.4615   -2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820   -2.3628    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -0.1364    1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1103   -0.8253    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    2.0439    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0069    1.3045   -0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1416    3.4823    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616   -1.6429   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919   -2.4082   -0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992   -1.0121   -2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
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  9 23  1  0
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 28 37  1  0
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 21  8  1  0
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  1 39  1  0
  1 40  1  0
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 36 77  1  0
 38 78  1  0
 38 79  1  0
 38 80  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
20-Hydroxylucidenate p	Generator
4-[(2S,5S,7R,9S,11R,14S,15R,16S)-16-(Acetyloxy)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-4-hydroxypentanoate	Generator

Chemical Formula

C₂₉H₄₂O₉

Average Mass

534.6460 Da

Monoisotopic Mass

534.28288 Da

IUPAC Name

(4R)-4-[(2S,5S,7R,9S,11R,14S,15R,16S)-16-(acetyloxy)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-4-hydroxypentanoic acid

Traditional Name

(4R)-4-[(2S,5S,7R,9S,11R,14S,15R,16S)-16-(acetyloxy)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-4-hydroxypentanoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1C(=O)C2=C([C@@H](O)C[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@]2(C)C(=O)C[C@H](C(C)(O)CCC(O)=O)[C@@]12C

InChI Identifier

InChI=1S/C29H42O9/c1-14(30)38-24-23(36)22-21(15(31)12-16-25(2,3)18(32)8-10-26(16,22)4)29(7)19(33)13-17(28(24,29)6)27(5,37)11-9-20(34)35/h15-18,24,31-32,37H,8-13H2,1-7H3,(H,34,35)/t15-,16-,17+,18-,24+,26-,27?,28-,29-/m0/s1

InChI Key

FFMHRFMHJKVBHE-OOLUJHIHSA-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
Ganoderma lucidum	NPAtlas	15844948

Species Where Detected

Species Name	Source	Reference
Ganoderma ludicum	KNApSAcK Database	22123792

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.36	ALOGPS
logP	1.46	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.91	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	158.43 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	136.68 m³·mol⁻¹	ChemAxon
Polarizability	56.97 Å³	ChemAxon
Number of Rings	4	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

NPA011831

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00042077

Chemspider ID

9366927

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11191849

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Akihisa T, Tagata M, Ukiya M, Tokuda H, Suzuki T, Kimura Y: Oxygenated lanostane-type triterpenoids from the fungus ganodermalucidum. J Nat Prod. 2005 Apr;68(4):559-63. doi: 10.1021/np040230h. [PubMed:15844948 ]

Showing NP-Card for 20-hydroxylucidenic acid P (NP0005828)

MOL for NP0005828 (20-hydroxylucidenic acid P)

3D MOL for NP0005828 (20-hydroxylucidenic acid P)

3D SDF for NP0005828 (20-hydroxylucidenic acid P)

3D-SDF for NP0005828 (20-hydroxylucidenic acid P)

PDB for NP0005828 (20-hydroxylucidenic acid P)

3D PDB for NP0005828 (20-hydroxylucidenic acid P)

SMILES for NP0005828 (20-hydroxylucidenic acid P)

INCHI for NP0005828 (20-hydroxylucidenic acid P)

Structure for NP0005828 (20-hydroxylucidenic acid P)

3D Structure for NP0005828 (20-hydroxylucidenic acid P)