NP-MRD: Showing NP-Card for 20-hydroxylucidenic acid E2 (NP0005825)

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Record Information

Version

2.0

Created at

2020-12-09 02:58:30 UTC

Updated at

2021-07-15 16:53:05 UTC

NP-MRD ID

NP0005825

Secondary Accession Numbers

None

Natural Product Identification

Common Name

20-hydroxylucidenic acid E2

Provided By

NPAtlas

Description

4-[(2S,5S,7R,11R,14S,15R,16S)-16-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-4-hydroxypentanoic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 20-hydroxylucidenic acid E2 is found in Ganoderma lucidum. Based on a literature review very few articles have been published on 4-[(2S,5S,7R,11R,14S,15R,16S)-16-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-4-hydroxypentanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652307012118053D          

 78 81  0  0  0  0            999 V2000
    1.9901    4.7274    1.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    3.8560    0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528    4.4194   -0.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256    2.5056    1.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978    1.6941   -0.0029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5825    1.3145    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754    2.0793    1.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601    0.0932    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401   -0.7575   -0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055   -2.1177   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260   -3.0224   -1.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579   -2.4112   -0.6520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3195   -1.1540   -0.3246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7124   -1.5269    0.0650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8414   -2.5502    1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3380   -2.1433   -1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5232   -0.2997    0.4283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9771   -0.3395    1.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8153    0.9650    0.1078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4105    1.0812    0.5727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6297   -0.2197    0.5906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4813   -0.7195    2.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548   -0.2279   -1.3556 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0187    0.8370   -2.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3629   -1.2001   -2.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0094   -1.8828   -3.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191   -1.1566   -1.3956 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7413    0.3038   -0.9704 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9939    0.8391   -0.4966 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0422    0.7290   -1.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076    2.2510   -0.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    0.3998    0.7318 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1093   -0.9701    0.9737 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1232   -1.5380    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760   -2.1328   -0.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4899   -1.4647    0.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581    0.3998   -0.2611 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2930   -0.4639    0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833    4.5104    1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5279    4.4092    2.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177    5.7985    1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602    2.3275   -0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631   -3.2190    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9040   -2.8430   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156   -0.6054   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306   -2.8580    1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3311   -3.5082    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5379   -2.1991    1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4503   -2.1784   -1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9112   -3.1453   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0888   -1.4317   -2.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4809   -0.2882   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8389    0.5586    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9090    1.1630   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3998    1.8020    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9186    1.8030   -0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4161    1.4745    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8944   -1.6529    2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060    0.0358    2.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939   -0.7275    2.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    1.5124   -2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711    1.3470   -1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631    0.2433   -3.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -1.8421   -0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375   -1.4340   -2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282    0.8197   -1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0485    0.6444   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7921   -0.0135   -2.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0616    1.7008   -2.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7852    2.6109   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052    1.0384    0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1299    0.7478    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6197   -0.9403    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815   -1.7161    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.1647   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6241    0.0612    1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140   -0.6332    1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467   -1.4040    0.7410 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  2  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  1  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  1  0  0  0
  9 23  1  0  0  0  0
 23 24  1  6  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  1  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  6  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  6  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  6  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  6  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 31 70  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 36 75  1  0  0  0  0
 38 76  1  0  0  0  0
 38 77  1  0  0  0  0
 38 78  1  0  0  0  0
M  END

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
    1.9901    4.7274    1.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    3.8560    0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528    4.4194   -0.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256    2.5056    1.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978    1.6941   -0.0029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5825    1.3145    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754    2.0793    1.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601    0.0932    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401   -0.7575   -0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055   -2.1177   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260   -3.0224   -1.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579   -2.4112   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3195   -1.1540   -0.3246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7124   -1.5269    0.0650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8414   -2.5502    1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3380   -2.1433   -1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5232   -0.2997    0.4283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9771   -0.3395    1.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8153    0.9650    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    1.0812    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297   -0.2197    0.5906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4813   -0.7195    2.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548   -0.2279   -1.3556 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0187    0.8370   -2.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3629   -1.2001   -2.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0094   -1.8828   -3.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191   -1.1566   -1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413    0.3038   -0.9704 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9939    0.8391   -0.4966 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0422    0.7290   -1.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076    2.2510   -0.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    0.3998    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1093   -0.9701    0.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1232   -1.5380    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760   -2.1328   -0.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4899   -1.4647    0.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581    0.3998   -0.2611 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2930   -0.4639    0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833    4.5104    1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5279    4.4092    2.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177    5.7985    1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602    2.3275   -0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631   -3.2190    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9040   -2.8430   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156   -0.6054   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306   -2.8580    1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3311   -3.5082    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5379   -2.1991    1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4503   -2.1784   -1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9112   -3.1453   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0888   -1.4317   -2.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4809   -0.2882   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8389    0.5586    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9090    1.1630   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3998    1.8020    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9186    1.8030   -0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4161    1.4745    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8944   -1.6529    2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060    0.0358    2.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939   -0.7275    2.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    1.5124   -2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711    1.3470   -1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631    0.2433   -3.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -1.8421   -0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375   -1.4340   -2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282    0.8197   -1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0485    0.6444   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7921   -0.0135   -2.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0616    1.7008   -2.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7852    2.6109   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052    1.0384    0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1299    0.7478    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6197   -0.9403    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815   -1.7161    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.1647   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6241    0.0612    1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140   -0.6332    1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467   -1.4040    0.7410 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  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 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  1
  9 23  1  0
 23 24  1  6
 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  1
 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  6
 12 43  1  0
 12 44  1  0
 13 45  1  6
 15 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  6
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  6
 30 67  1  0
 30 68  1  0
 30 69  1  0
 31 70  1  0
 32 71  1  0
 32 72  1  0
 33 73  1  0
 33 74  1  0
 36 75  1  0
 38 76  1  0
 38 77  1  0
 38 78  1  0
M  END

  Mrv1652307012118053D          

 78 81  0  0  0  0            999 V2000
    1.9901    4.7274    1.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    3.8560    0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528    4.4194   -0.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256    2.5056    1.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978    1.6941   -0.0029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5825    1.3145    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754    2.0793    1.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601    0.0932    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401   -0.7575   -0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055   -2.1177   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260   -3.0224   -1.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579   -2.4112   -0.6520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3195   -1.1540   -0.3246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7124   -1.5269    0.0650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8414   -2.5502    1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3380   -2.1433   -1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5232   -0.2997    0.4283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9771   -0.3395    1.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8153    0.9650    0.1078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4105    1.0812    0.5727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6297   -0.2197    0.5906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4813   -0.7195    2.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548   -0.2279   -1.3556 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0187    0.8370   -2.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3629   -1.2001   -2.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0094   -1.8828   -3.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191   -1.1566   -1.3956 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7413    0.3038   -0.9704 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9939    0.8391   -0.4966 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0422    0.7290   -1.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076    2.2510   -0.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    0.3998    0.7318 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1093   -0.9701    0.9737 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1232   -1.5380    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760   -2.1328   -0.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4899   -1.4647    0.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581    0.3998   -0.2611 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2930   -0.4639    0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833    4.5104    1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5279    4.4092    2.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177    5.7985    1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602    2.3275   -0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631   -3.2190    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9040   -2.8430   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156   -0.6054   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306   -2.8580    1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3311   -3.5082    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5379   -2.1991    1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4503   -2.1784   -1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9112   -3.1453   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0888   -1.4317   -2.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4809   -0.2882   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8389    0.5586    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9090    1.1630   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3998    1.8020    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9186    1.8030   -0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4161    1.4745    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8944   -1.6529    2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060    0.0358    2.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939   -0.7275    2.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    1.5124   -2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711    1.3470   -1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631    0.2433   -3.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -1.8421   -0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375   -1.4340   -2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282    0.8197   -1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0485    0.6444   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7921   -0.0135   -2.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0616    1.7008   -2.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7852    2.6109   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052    1.0384    0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1299    0.7478    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6197   -0.9403    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815   -1.7161    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.1647   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6241    0.0612    1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140   -0.6332    1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467   -1.4040    0.7410 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  2  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  1  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  1  0  0  0
  9 23  1  0  0  0  0
 23 24  1  6  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  1  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  6  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  6  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  6  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  6  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 31 70  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 36 75  1  0  0  0  0
 38 76  1  0  0  0  0
 38 77  1  0  0  0  0
 38 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005825

> <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])C3=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O9/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/h16-18,24,32,37H,8-13H2,1-7H3,(H,34,35)/t16-,17+,18-,24+,26-,27-,28-,29-/m0/s1

> <INCHI_KEY>
JZZMIFMLEGZFJO-TYVNISONSA-N

> <FORMULA>
C29H40O9

> <MOLECULAR_WEIGHT>
532.63

> <EXACT_MASS>
532.267232868

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
56.12690768987497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.0247634516666664

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.713430877413579

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8796440943157515

> <JCHEM_PKA_STRONGEST_BASIC>
-0.778584987037335

> <JCHEM_POLAR_SURFACE_AREA>
155.27

> <JCHEM_REFRACTIVITY>
135.8609

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.39e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
    1.9901    4.7274    1.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    3.8560    0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528    4.4194   -0.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256    2.5056    1.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978    1.6941   -0.0029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5825    1.3145    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754    2.0793    1.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601    0.0932    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401   -0.7575   -0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055   -2.1177   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260   -3.0224   -1.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579   -2.4112   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3195   -1.1540   -0.3246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7124   -1.5269    0.0650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8414   -2.5502    1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3380   -2.1433   -1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5232   -0.2997    0.4283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9771   -0.3395    1.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8153    0.9650    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    1.0812    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297   -0.2197    0.5906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4813   -0.7195    2.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548   -0.2279   -1.3556 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0187    0.8370   -2.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3629   -1.2001   -2.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0094   -1.8828   -3.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191   -1.1566   -1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413    0.3038   -0.9704 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9939    0.8391   -0.4966 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0422    0.7290   -1.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076    2.2510   -0.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    0.3998    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1093   -0.9701    0.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1232   -1.5380    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760   -2.1328   -0.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4899   -1.4647    0.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581    0.3998   -0.2611 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2930   -0.4639    0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833    4.5104    1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5279    4.4092    2.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177    5.7985    1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602    2.3275   -0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631   -3.2190    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9040   -2.8430   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156   -0.6054   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306   -2.8580    1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3311   -3.5082    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5379   -2.1991    1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4503   -2.1784   -1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9112   -3.1453   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0888   -1.4317   -2.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4809   -0.2882   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8389    0.5586    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9090    1.1630   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3998    1.8020    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9186    1.8030   -0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4161    1.4745    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8944   -1.6529    2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060    0.0358    2.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939   -0.7275    2.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    1.5124   -2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711    1.3470   -1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631    0.2433   -3.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -1.8421   -0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375   -1.4340   -2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282    0.8197   -1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0485    0.6444   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7921   -0.0135   -2.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0616    1.7008   -2.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7852    2.6109   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052    1.0384    0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1299    0.7478    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6197   -0.9403    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815   -1.7161    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.1647   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6241    0.0612    1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140   -0.6332    1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467   -1.4040    0.7410 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  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 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  1
  9 23  1  0
 23 24  1  6
 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  1
 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  6
 12 43  1  0
 12 44  1  0
 13 45  1  6
 15 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  6
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  6
 30 67  1  0
 30 68  1  0
 30 69  1  0
 31 70  1  0
 32 71  1  0
 32 72  1  0
 33 73  1  0
 33 74  1  0
 36 75  1  0
 38 76  1  0
 38 77  1  0
 38 78  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       1.990   4.727   1.910  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.429   3.856   0.839  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.053   4.419  -0.230  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.326   2.506   1.007  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.798   1.694  -0.003  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.583   1.315   0.533  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.175   2.079   1.359  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.260   0.093   0.133  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.640  -0.758  -0.656  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.105  -2.118  -0.831  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.326  -3.022  -1.121  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.558  -2.411  -0.652  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.320  -1.154  -0.325  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.712  -1.527   0.065  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.841  -2.550   1.139  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.338  -2.143  -1.200  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.523  -0.300   0.428  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.977  -0.340   1.761  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.815   0.965   0.108  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.410   1.081   0.573  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.630  -0.220   0.591  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.481  -0.720   2.008  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.555  -0.228  -1.356  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.019   0.837  -2.294  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.363  -1.200  -2.073  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.009  -1.883  -3.005  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.719  -1.157  -1.396  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.741   0.304  -0.970  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.994   0.839  -0.497  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.042   0.729  -1.623  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.908   2.251  -0.333  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.654   0.400   0.732  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.109  -0.970   0.974  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.123  -1.538   0.087  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.776  -2.133  -0.956  0.00  0.00           O+0
HETATM   36  O   UNK     0       7.490  -1.465   0.323  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.458   0.400  -0.261  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.293  -0.464   0.950  0.00  0.00           C+0
HETATM   39  H   UNK     0       3.083   4.510   1.957  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.528   4.409   2.868  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.818   5.798   1.691  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.560   2.328  -0.870  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.663  -3.219   0.099  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.904  -2.843  -1.618  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.416  -0.605  -1.313  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.931  -2.858   1.643  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.331  -3.508   0.790  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.538  -2.199   1.957  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.450  -2.178  -1.056  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.911  -3.145  -1.391  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.089  -1.432  -2.025  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.481  -0.288  -0.175  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.839   0.559   2.167  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.909   1.163  -0.984  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.400   1.802   0.592  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.919   1.803  -0.148  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.416   1.474   1.607  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.894  -1.653   2.010  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.806   0.036   2.515  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.394  -0.728   2.596  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.755   1.512  -2.707  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.871   1.347  -1.911  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.363   0.243  -3.181  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.624  -1.842  -0.540  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.438  -1.434  -2.149  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.528   0.820  -1.976  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.048   0.644  -1.195  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.792  -0.014  -2.374  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.062   1.701  -2.196  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.785   2.611  -0.034  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.605   1.038   0.796  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.130   0.748   1.675  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.620  -0.940   1.994  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.282  -1.716   1.193  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.130  -2.165  -0.025  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.624   0.061   1.699  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.214  -0.633   1.538  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.747  -1.404   0.741  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                                                  
CONECT   11   10                                                            
CONECT   12   10   13   43   44                                             
CONECT   13   12   14   21   45                                             
CONECT   14   13   15   16   17                                             
CONECT   15   14   46   47   48                                             
CONECT   16   14   49   50   51                                             
CONECT   17   14   18   19   52                                             
CONECT   18   17   53                                                       
CONECT   19   17   20   54   55                                             
CONECT   20   19   21   56   57                                             
CONECT   21   20   22    8   13                                             
CONECT   22   21   58   59   60                                             
CONECT   23    9   24   25   37                                             
CONECT   24   23   61   62   63                                             
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   64   65                                             
CONECT   28   27   29   37   66                                             
CONECT   29   28   30   31   32                                             
CONECT   30   29   67   68   69                                             
CONECT   31   29   70                                                       
CONECT   32   29   33   71   72                                             
CONECT   33   32   34   73   74                                             
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   75                                                       
CONECT   37   28   38    5   23                                             
CONECT   38   37   76   77   78                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    5                                                            
CONECT   43   12                                                            
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   15                                                            
CONECT   47   15                                                            
CONECT   48   15                                                            
CONECT   49   16                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   19                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   22                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   24                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   30                                                            
CONECT   68   30                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   32                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   33                                                            
CONECT   75   36                                                            
CONECT   76   38                                                            
CONECT   77   38                                                            
CONECT   78   38                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  162    0
END

RDKit          3D

78 81  0  0  0  0  0  0  0  0999 V2000
    1.9901    4.7274    1.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    3.8560    0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528    4.4194   -0.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256    2.5056    1.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978    1.6941   -0.0029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5825    1.3145    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754    2.0793    1.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601    0.0932    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401   -0.7575   -0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055   -2.1177   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260   -3.0224   -1.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579   -2.4112   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3195   -1.1540   -0.3246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7124   -1.5269    0.0650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8414   -2.5502    1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3380   -2.1433   -1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5232   -0.2997    0.4283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9771   -0.3395    1.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8153    0.9650    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    1.0812    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297   -0.2197    0.5906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4813   -0.7195    2.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548   -0.2279   -1.3556 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0187    0.8370   -2.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3629   -1.2001   -2.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0094   -1.8828   -3.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191   -1.1566   -1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413    0.3038   -0.9704 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9939    0.8391   -0.4966 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0422    0.7290   -1.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076    2.2510   -0.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    0.3998    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1093   -0.9701    0.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1232   -1.5380    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760   -2.1328   -0.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4899   -1.4647    0.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581    0.3998   -0.2611 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2930   -0.4639    0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833    4.5104    1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5279    4.4092    2.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177    5.7985    1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602    2.3275   -0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631   -3.2190    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9040   -2.8430   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156   -0.6054   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306   -2.8580    1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3311   -3.5082    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5379   -2.1991    1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4503   -2.1784   -1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9112   -3.1453   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0888   -1.4317   -2.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4809   -0.2882   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8389    0.5586    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9090    1.1630   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3998    1.8020    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9186    1.8030   -0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4161    1.4745    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8944   -1.6529    2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060    0.0358    2.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939   -0.7275    2.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    1.5124   -2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711    1.3470   -1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631    0.2433   -3.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -1.8421   -0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375   -1.4340   -2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282    0.8197   -1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0485    0.6444   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7921   -0.0135   -2.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0616    1.7008   -2.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7852    2.6109   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052    1.0384    0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1299    0.7478    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6197   -0.9403    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815   -1.7161    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.1647   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6241    0.0612    1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140   -0.6332    1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467   -1.4040    0.7410 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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  1 39  1  0
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 38 78  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
4-[(2S,5S,7R,11R,14S,15R,16S)-16-(Acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-4-hydroxypentanoate	Generator
20-Hydroxylucidenate e2	Generator

Chemical Formula

C₂₉H₄₀O₉

Average Mass

532.6300 Da

Monoisotopic Mass

532.26723 Da

IUPAC Name

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

Traditional Name

(4S)-4-[(2S,5S,7R,11R,14S,15R,16S)-16-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[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(=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/C29H40O9/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/h16-18,24,32,37H,8-13H2,1-7H3,(H,34,35)/t16-,17+,18-,24+,26-,27?,28-,29-/m0/s1

InChI Key

JZZMIFMLEGZFJO-TYVNISONSA-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

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
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
20-hydroxysteroid
Steroid ester
3-hydroxysteroid
14-alpha-methylsteroid
Hydroxysteroid
11-oxosteroid
15-oxosteroid
Oxosteroid
3-beta-hydroxysteroid
7-oxosteroid
Steroid
Alpha-acyloxy ketone
Short-chain hydroxy acid
Cyclohexenone
Dicarboxylic acid or derivatives
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Ketone
Carboxylic acid
Carboxylic acid derivative
Alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.83	ALOGPS
logP	2.02	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.88	ChemAxon
pKa (Strongest Basic)	-0.78	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	155.27 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	135.86 m³·mol⁻¹	ChemAxon
Polarizability	56.13 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

NPA005189

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9618843

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11443981

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 20-hydroxylucidenic acid E2 (NP0005825)

MOL for NP0005825 (20-hydroxylucidenic acid E2)

3D MOL for NP0005825 (20-hydroxylucidenic acid E2)

3D SDF for NP0005825 (20-hydroxylucidenic acid E2)

3D-SDF for NP0005825 (20-hydroxylucidenic acid E2)

PDB for NP0005825 (20-hydroxylucidenic acid E2)

3D PDB for NP0005825 (20-hydroxylucidenic acid E2)

SMILES for NP0005825 (20-hydroxylucidenic acid E2)

INCHI for NP0005825 (20-hydroxylucidenic acid E2)

Structure for NP0005825 (20-hydroxylucidenic acid E2)

3D Structure for NP0005825 (20-hydroxylucidenic acid E2)