NP-MRD: Showing NP-Card for 25-hydroxyporicoic acid H (NP0007058)

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Record Information

Version

1.0

Created at

2020-12-09 03:57:18 UTC

Updated at

2021-07-15 16:56:32 UTC

NP-MRD ID

NP0007058

Secondary Accession Numbers

None

Natural Product Identification

Common Name

25-hydroxyporicoic acid H

Provided By

NPAtlas

Description

25-HYDROXYPORICOIC ACID H, also known as 25-hydroxyporicoate H, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 25-hydroxyporicoic acid H is found in Poria. It was first documented in 2007 (PMID: 17488130). Based on a literature review very few articles have been published on 25-HYDROXYPORICOIC ACID H.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119083D          

 85 87  0  0  0  0            999 V2000
   -6.4900   -0.5827    1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7336   -1.3237    1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2779   -2.7274    0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4682   -1.0359    0.3919 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5305   -2.1281    0.9551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3269   -2.3264    0.0897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8105   -0.9993   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    0.1489    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6381    1.4279   -0.1358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1498    1.3042   -0.0388 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4127   -0.0563   -0.0752 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3640   -0.6278    1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760   -0.2755   -0.7901 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9359    0.3394   -0.3081 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4092    0.0075    1.0486 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7157    0.6807    1.3320 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7774    0.1184    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6330   -1.0029   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0725    0.8712    0.2899 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6781    0.9729    1.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0404    0.1572   -0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8632    2.1409   -0.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005    1.8333   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858    2.5784    0.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    2.4248   -1.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266   -1.7546   -0.9792 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4490   -2.0496   -2.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -2.1546   -1.1146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5165   -0.9019   -0.9711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7717   -0.2836   -2.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526    0.3122    0.4533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7133    0.8656    1.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740    1.2297   -0.5945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7418    1.6536   -0.7595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3923    2.4906    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5110    2.3310    0.7647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6689    3.6105    0.7099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4566   -0.9583    2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1999    0.4131    2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0097   -3.3242    1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3925   -2.6664    0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8499   -3.1536   -0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5071   -1.3020   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832   -1.9377    2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1198   -3.0651    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6553   -3.0153    0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988   -2.8333   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173    1.8166   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0546    2.1577    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2781    2.0306   -0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145    1.7417    0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346   -1.1017    1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728    0.2403    2.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168   -1.3795    1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5279    0.1424   -1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114    0.0929   -1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175    0.3671    1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591   -1.0741    1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749    0.4623    2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6984    1.7915    1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4642   -1.3564   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975   -1.6835   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8962   -0.0388    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5647    1.6335    1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9052    1.4159    2.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0020    0.7174   -0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3234   -0.8543   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6505    0.0472   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4132    2.6723    0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    3.2341   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151   -2.3204   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622   -2.8070   -1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1388   -2.5168   -2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029   -2.9890   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4418   -0.9962   -3.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687   -0.1618   -2.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3091    0.6755   -2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408    1.0395    2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2963    1.7372    2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9962    0.0191    2.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7495    2.1865   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0033    0.8399   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7529    2.3163   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4471    0.8296   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6553    3.6469    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  3  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  6  0  0  0
 14 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
  8 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 31  4  1  0  0  0  0
 29  7  1  0  0  0  0
 29 11  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 43  1  6  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13 55  1  6  0  0  0
 14 56  1  6  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 21 66  1  0  0  0  0
 21 67  1  0  0  0  0
 21 68  1  0  0  0  0
 22 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 71  1  1  0  0  0
 27 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
 37 85  1  0  0  0  0
M  END

     RDKit          3D

 85 87  0  0  0  0  0  0  0  0999 V2000
   -6.4900   -0.5827    1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7336   -1.3237    1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2779   -2.7274    0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4682   -1.0359    0.3919 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5305   -2.1281    0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269   -2.3264    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105   -0.9993   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    0.1489    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6381    1.4279   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498    1.3042   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127   -0.0563   -0.0752 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3640   -0.6278    1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760   -0.2755   -0.7901 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9359    0.3394   -0.3081 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4092    0.0075    1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7157    0.6807    1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774    0.1184    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6330   -1.0029   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0725    0.8712    0.2899 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6781    0.9729    1.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0404    0.1572   -0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8632    2.1409   -0.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005    1.8333   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858    2.5784    0.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4490   -2.0496   -2.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -2.1546   -1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165   -0.9019   -0.9711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7717   -0.2836   -2.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526    0.3122    0.4533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7133    0.8656    1.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740    1.2297   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7418    1.6536   -0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6984    1.7915    1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4642   -1.3564   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975   -1.6835   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8962   -0.0388    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5647    1.6335    1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9052    1.4159    2.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0020    0.7174   -0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3234   -0.8543   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6505    0.0472   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4132    2.6723    0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    3.2341   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151   -2.3204   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622   -2.8070   -1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1388   -2.5168   -2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029   -2.9890   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4418   -0.9962   -3.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687   -0.1618   -2.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3091    0.6755   -2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408    1.0395    2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2963    1.7372    2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9962    0.0191    2.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7495    2.1865   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0033    0.8399   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7529    2.3163   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4471    0.8296   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6553    3.6469    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 17 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  6
 14 23  1  0
 23 24  2  0
 23 25  1  0
 13 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  6
  8 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 31  4  1  0
 29  7  1  0
 29 11  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  6
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 12 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  6
 14 56  1  6
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 18 61  1  0
 18 62  1  0
 20 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 25 70  1  0
 26 71  1  1
 27 72  1  0
 28 73  1  0
 28 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 34 83  1  0
 34 84  1  0
 37 85  1  0
M  END


  Mrv1652307012119083D          

 85 87  0  0  0  0            999 V2000
   -6.4900   -0.5827    1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7336   -1.3237    1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2779   -2.7274    0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4682   -1.0359    0.3919 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5305   -2.1281    0.9551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3269   -2.3264    0.0897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8105   -0.9993   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    0.1489    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6381    1.4279   -0.1358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1498    1.3042   -0.0388 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4127   -0.0563   -0.0752 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3640   -0.6278    1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760   -0.2755   -0.7901 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9359    0.3394   -0.3081 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4092    0.0075    1.0486 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7157    0.6807    1.3320 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7774    0.1184    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6330   -1.0029   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0725    0.8712    0.2899 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6781    0.9729    1.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0404    0.1572   -0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8632    2.1409   -0.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005    1.8333   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858    2.5784    0.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    2.4248   -1.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266   -1.7546   -0.9792 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4490   -2.0496   -2.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -2.1546   -1.1146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5165   -0.9019   -0.9711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7717   -0.2836   -2.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526    0.3122    0.4533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7133    0.8656    1.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740    1.2297   -0.5945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7418    1.6536   -0.7595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3923    2.4906    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5110    2.3310    0.7647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6689    3.6105    0.7099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4566   -0.9583    2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1999    0.4131    2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0097   -3.3242    1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3925   -2.6664    0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8499   -3.1536   -0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5071   -1.3020   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832   -1.9377    2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1198   -3.0651    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6553   -3.0153    0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988   -2.8333   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173    1.8166   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0546    2.1577    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2781    2.0306   -0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145    1.7417    0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346   -1.1017    1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728    0.2403    2.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168   -1.3795    1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7114    0.0929   -1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175    0.3671    1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591   -1.0741    1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749    0.4623    2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6984    1.7915    1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4642   -1.3564   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975   -1.6835   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8962   -0.0388    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5647    1.6335    1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9052    1.4159    2.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0020    0.7174   -0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3234   -0.8543   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6505    0.0472   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4132    2.6723    0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    3.2341   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151   -2.3204   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622   -2.8070   -1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1388   -2.5168   -2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029   -2.9890   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4418   -0.9962   -3.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687   -0.1618   -2.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3091    0.6755   -2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408    1.0395    2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2963    1.7372    2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9962    0.0191    2.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7495    2.1865   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0033    0.8399   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7529    2.3163   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4471    0.8296   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6553    3.6469    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  3  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  6  0  0  0
 14 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
  8 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 31  4  1  0  0  0  0
 29  7  1  0  0  0  0
 29 11  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 43  1  6  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13 55  1  6  0  0  0
 14 56  1  6  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 21 66  1  0  0  0  0
 21 67  1  0  0  0  0
 21 68  1  0  0  0  0
 22 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 71  1  1  0  0  0
 27 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
 37 85  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007058

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O6/c1-18(2)21-11-12-23-22(29(21,6)15-14-25(33)34)13-16-30(7)26(24(32)17-31(23,30)8)20(27(35)36)10-9-19(3)28(4,5)37/h20-21,24,26,32,37H,1,3,9-17H2,2,4-8H3,(H,33,34)(H,35,36)/t20-,21-,24+,26-,29-,30+,31-/m0/s1

> <INCHI_KEY>
ZUQVIKQNZXSXML-OHUXFVNZSA-N

> <FORMULA>
C31H48O6

> <MOLECULAR_WEIGHT>
516.719

> <EXACT_MASS>
516.345089266

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
59.45362095421965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
4.534549621333335

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.041348351256655

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.436780556719089

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3406975559041383

> <JCHEM_POLAR_SURFACE_AREA>
115.06000000000002

> <JCHEM_REFRACTIVITY>
144.84220000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.96e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 87  0  0  0  0  0  0  0  0999 V2000
   -6.4900   -0.5827    1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7336   -1.3237    1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2779   -2.7274    0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4682   -1.0359    0.3919 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5305   -2.1281    0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269   -2.3264    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105   -0.9993   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    0.1489    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6381    1.4279   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498    1.3042   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127   -0.0563   -0.0752 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3640   -0.6278    1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760   -0.2755   -0.7901 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9359    0.3394   -0.3081 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4092    0.0075    1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7157    0.6807    1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774    0.1184    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6330   -1.0029   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0725    0.8712    0.2899 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6781    0.9729    1.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0404    0.1572   -0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8632    2.1409   -0.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005    1.8333   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858    2.5784    0.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    2.4248   -1.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266   -1.7546   -0.9792 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4490   -2.0496   -2.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -2.1546   -1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165   -0.9019   -0.9711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7717   -0.2836   -2.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526    0.3122    0.4533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7133    0.8656    1.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740    1.2297   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7418    1.6536   -0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3923    2.4906    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5110    2.3310    0.7647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6689    3.6105    0.7099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4566   -0.9583    2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1999    0.4131    2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0097   -3.3242    1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3925   -2.6664    0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8499   -3.1536   -0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5071   -1.3020   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832   -1.9377    2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1198   -3.0651    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6553   -3.0153    0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988   -2.8333   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173    1.8166   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0546    2.1577    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2781    2.0306   -0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145    1.7417    0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346   -1.1017    1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728    0.2403    2.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168   -1.3795    1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5279    0.1424   -1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114    0.0929   -1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175    0.3671    1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591   -1.0741    1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749    0.4623    2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6984    1.7915    1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4642   -1.3564   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975   -1.6835   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8962   -0.0388    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5647    1.6335    1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9052    1.4159    2.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0020    0.7174   -0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3234   -0.8543   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6505    0.0472   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4132    2.6723    0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    3.2341   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151   -2.3204   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622   -2.8070   -1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1388   -2.5168   -2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029   -2.9890   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4418   -0.9962   -3.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687   -0.1618   -2.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3091    0.6755   -2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408    1.0395    2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2963    1.7372    2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9962    0.0191    2.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7495    2.1865   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0033    0.8399   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7529    2.3163   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4471    0.8296   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6553    3.6469    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 17 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  6
 14 23  1  0
 23 24  2  0
 23 25  1  0
 13 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  6
  8 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 31  4  1  0
 29  7  1  0
 29 11  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  6
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 12 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  6
 14 56  1  6
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 18 61  1  0
 18 62  1  0
 20 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 25 70  1  0
 26 71  1  1
 27 72  1  0
 28 73  1  0
 28 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 34 83  1  0
 34 84  1  0
 37 85  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.490  -0.583   1.763  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.734  -1.324   1.026  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.278  -2.727   0.746  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.468  -1.036   0.392  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.531  -2.128   0.955  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.327  -2.326   0.090  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.811  -0.999  -0.252  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.389   0.149   0.010  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.638   1.428  -0.136  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.150   1.304  -0.039  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.413  -0.056  -0.075  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.364  -0.628   1.325  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.676  -0.276  -0.790  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.936   0.339  -0.308  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.409   0.008   1.049  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.716   0.681   1.332  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.777   0.118   0.448  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.633  -1.003  -0.198  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.072   0.871   0.290  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.678   0.973   1.672  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.040   0.157  -0.621  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.863   2.141  -0.227  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.801   1.833  -0.426  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.686   2.578   0.563  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.799   2.425  -1.676  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.727  -1.755  -0.979  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.449  -2.050  -2.122  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.247  -2.155  -1.115  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.517  -0.902  -0.971  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.772  -0.284  -2.299  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.853   0.312   0.453  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.713   0.866   1.834  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.374   1.230  -0.595  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.742   1.654  -0.760  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.392   2.491   0.256  0.00  0.00           C+0
HETATM   36  O   UNK     0      -7.511   2.331   0.765  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.669   3.611   0.710  0.00  0.00           O+0
HETATM   38  H   UNK     0      -7.457  -0.958   2.149  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.200   0.413   2.049  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.010  -3.324   1.628  0.00  0.00           H+0
HETATM   41  H   UNK     0      -7.393  -2.666   0.712  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.850  -3.154  -0.162  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.507  -1.302  -0.712  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.283  -1.938   2.010  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.120  -3.065   0.912  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.655  -3.015   0.594  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.599  -2.833  -0.883  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.917   1.817  -1.163  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.055   2.158   0.577  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.278   2.031  -0.757  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.115   1.742   0.972  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.635  -1.102   1.518  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.373   0.240   2.033  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.117  -1.379   1.544  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.528   0.142  -1.836  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.711   0.093  -1.054  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.717   0.367   1.860  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.559  -1.074   1.243  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.075   0.462   2.377  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.698   1.792   1.228  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.464  -1.356  -0.838  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.798  -1.684  -0.189  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.896  -0.039   2.076  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.565   1.634   1.708  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.905   1.416   2.337  0.00  0.00           H+0
HETATM   66  H   UNK     0       9.002   0.717  -0.705  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.323  -0.854  -0.265  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.651   0.047  -1.651  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.413   2.672   0.489  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.408   3.234  -1.851  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.115  -2.320  -0.140  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.062  -2.807  -1.998  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.139  -2.517  -2.175  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.003  -2.989  -0.470  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.442  -0.996  -3.112  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.869  -0.162  -2.505  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.309   0.676  -2.504  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.641   1.040   2.097  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.296   1.737   2.089  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.996   0.019   2.538  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.749   2.187  -0.484  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.003   0.840  -1.586  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.753   2.316  -1.696  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.447   0.830  -1.107  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.655   3.647   0.663  0.00  0.00           H+0
CONECT    1    2   38   39                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   40   41   42                                             
CONECT    4    2    5   31   43                                             
CONECT    5    4    6   44   45                                             
CONECT    6    5    7   46   47                                             
CONECT    7    6    8   29                                                  
CONECT    8    7    9   31                                                  
CONECT    9    8   10   48   49                                             
CONECT   10    9   11   50   51                                             
CONECT   11   10   12   13   29                                             
CONECT   12   11   52   53   54                                             
CONECT   13   11   14   26   55                                             
CONECT   14   13   15   23   56                                             
CONECT   15   14   16   57   58                                             
CONECT   16   15   17   59   60                                             
CONECT   17   16   18   19                                                  
CONECT   18   17   61   62                                                  
CONECT   19   17   20   21   22                                             
CONECT   20   19   63   64   65                                             
CONECT   21   19   66   67   68                                             
CONECT   22   19   69                                                       
CONECT   23   14   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   70                                                       
CONECT   26   13   27   28   71                                             
CONECT   27   26   72                                                       
CONECT   28   26   29   73   74                                             
CONECT   29   28   30    7   11                                             
CONECT   30   29   75   76   77                                             
CONECT   31    8   32   33    4                                             
CONECT   32   31   78   79   80                                             
CONECT   33   31   34   81   82                                             
CONECT   34   33   35   83   84                                             
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   85                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   10                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   21                                                            
CONECT   68   21                                                            
CONECT   69   22                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   34                                                            
CONECT   84   34                                                            
CONECT   85   37                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  174    0
END

RDKit          3D

85 87  0  0  0  0  0  0  0  0999 V2000
   -6.4900   -0.5827    1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7336   -1.3237    1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2779   -2.7274    0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4682   -1.0359    0.3919 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5305   -2.1281    0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269   -2.3264    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105   -0.9993   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    0.1489    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6381    1.4279   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498    1.3042   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127   -0.0563   -0.0752 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3640   -0.6278    1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760   -0.2755   -0.7901 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9359    0.3394   -0.3081 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4092    0.0075    1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7157    0.6807    1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774    0.1184    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6330   -1.0029   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0725    0.8712    0.2899 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6781    0.9729    1.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0404    0.1572   -0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8632    2.1409   -0.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005    1.8333   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858    2.5784    0.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    2.4248   -1.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266   -1.7546   -0.9792 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4490   -2.0496   -2.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -2.1546   -1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165   -0.9019   -0.9711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7717   -0.2836   -2.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526    0.3122    0.4533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7133    0.8656    1.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740    1.2297   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3923    2.4906    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5110    2.3310    0.7647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6689    3.6105    0.7099 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0097   -3.3242    1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1168   -1.3795    1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5279    0.1424   -1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114    0.0929   -1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175    0.3671    1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591   -1.0741    1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749    0.4623    2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6984    1.7915    1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4642   -1.3564   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975   -1.6835   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8962   -0.0388    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5647    1.6335    1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9052    1.4159    2.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0020    0.7174   -0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3234   -0.8543   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6505    0.0472   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4132    2.6723    0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    3.2341   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151   -2.3204   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622   -2.8070   -1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1388   -2.5168   -2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029   -2.9890   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4418   -0.9962   -3.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687   -0.1618   -2.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3091    0.6755   -2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408    1.0395    2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2963    1.7372    2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9962    0.0191    2.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7495    2.1865   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0033    0.8399   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7529    2.3163   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4471    0.8296   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6553    3.6469    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
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 13 14  1  0
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 15 16  1  0
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 19 22  1  6
 14 23  1  0
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 13 26  1  0
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  8 31  1  0
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 31  4  1  0
 29  7  1  0
 29 11  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  6
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  9 48  1  0
  9 49  1  0
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 30 75  1  0
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 34 83  1  0
 34 84  1  0
 37 85  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
25-HYDROXYPORICOate H	Generator
2-[(2R,3R,3AR,6S,7S,9BR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3ah,4H,5H,6H,7H,8H,9H,9BH-cyclopenta[a]naphthalen-3-yl]-6-hydroxy-6-methyl-5-methylideneheptanoate	Generator

Chemical Formula

C₃₁H₄₈O₆

Average Mass

516.7190 Da

Monoisotopic Mass

516.34509 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(=C)[C@@H]1CCC2=C(CC[C@]3(C)[C@@H](C(CCC(=C)C(C)(C)O)C(O)=O)[C@H](O)C[C@@]23C)[C@@]1(C)CCC(O)=O

InChI Identifier

InChI=1S/C31H48O6/c1-18(2)21-11-12-23-22(29(21,6)15-14-25(33)34)13-16-30(7)26(24(32)17-31(23,30)8)20(27(35)36)10-9-19(3)28(4,5)37/h20-21,24,26,32,37H,1,3,9-17H2,2,4-8H3,(H,33,34)(H,35,36)/t20?,21-,24+,26-,29-,30+,31-/m0/s1

InChI Key

ZUQVIKQNZXSXML-OHUXFVNZSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Poria	NPAtlas	17488130

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

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	3.9	ALOGPS
logP	4.53	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.44	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	144.84 m³·mol⁻¹	ChemAxon
Polarizability	59.45 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA017468

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

20568306

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16736865

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Akihisa T, Nakamura Y, Tokuda H, Uchiyama E, Suzuki T, Kimura Y, Uchikura K, Nishino H: Triterpene acids from Poria cocos and their anti-tumor-promoting effects. J Nat Prod. 2007 Jun;70(6):948-53. doi: 10.1021/np0780001. Epub 2007 May 9. [PubMed:17488130 ]

Showing NP-Card for 25-hydroxyporicoic acid H (NP0007058)

MOL for NP0007058 (25-hydroxyporicoic acid H)

3D MOL for NP0007058 (25-hydroxyporicoic acid H)

3D SDF for NP0007058 (25-hydroxyporicoic acid H)

3D-SDF for NP0007058 (25-hydroxyporicoic acid H)

PDB for NP0007058 (25-hydroxyporicoic acid H)

3D PDB for NP0007058 (25-hydroxyporicoic acid H)

SMILES for NP0007058 (25-hydroxyporicoic acid H)

INCHI for NP0007058 (25-hydroxyporicoic acid H)

Structure for NP0007058 (25-hydroxyporicoic acid H)

3D Structure for NP0007058 (25-hydroxyporicoic acid H)