NP-MRD: Showing NP-Card for Saponaceoic acid I (NP0004449)

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Record Information

Version

2.0

Created at

2020-12-09 01:55:19 UTC

Updated at

2021-07-15 16:49:13 UTC

NP-MRD ID

NP0004449

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Saponaceoic acid I

Provided By

NPAtlas

Description

(2R)-6-hydroxy-2-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-6-methylhept-4-enoic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Saponaceoic acid I is found in Tricholoma saponaceum. Based on a literature review very few articles have been published on (2R)-6-hydroxy-2-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-6-methylhept-4-enoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117523D          

 82 85  0  0  0  0            999 V2000
   -8.0251    1.2408   -1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8834   -0.1463   -0.4969 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1878   -1.2273   -1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8601   -0.2446    0.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5688   -0.3414    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6737    0.6203    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3661    0.3237    0.9972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1984    0.6266    0.0782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2707    2.0696   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3870    2.3913   -1.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168    3.0798    0.6751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395    0.2721    0.7851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9788   -1.2052    1.1154 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7243   -1.7500    0.4569 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1903   -0.5993    0.6407 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4697   -0.4053    2.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140   -0.6120   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735    0.5409   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223    1.8483   -0.0719 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0474    1.7955    0.4866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6738    0.5418    0.0708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7242    0.4790   -1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.4815   -0.5193 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7433    0.6077   -1.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    1.6166    0.2378 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6855    1.5231    0.3124 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1567    0.1888    0.8390 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5349    0.1090    0.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178   -0.9657    0.1004 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8201   -2.2174    0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1840   -1.1274   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0390   -0.8073    0.0761 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3491   -2.0259   -0.4684 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9370   -1.8020   -0.8898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1734    1.4421   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0113    1.2718   -1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0546    1.9452   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5458   -2.1143   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0851   -0.8155   -2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2326   -1.5772   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7084   -1.0256    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3313   -1.3392    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9114    1.6289   -0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490    0.9969    1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3930   -0.6940    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3731   -0.0091   -0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064    2.9627    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243    0.8861    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8270   -1.7417    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154   -1.3669    2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817   -2.6872    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840   -1.9168   -0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876   -0.0576    2.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835    0.3695    2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898   -1.3603    2.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605    2.3616   -1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502    2.5030    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324    2.6530    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167    1.9650    1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423   -0.1372   -1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202    0.0394   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455    1.5258   -1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.3329   -2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6431    1.2542   -2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887    1.2038   -2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8003    1.7093    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9424    2.5647   -0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0129    2.2861    1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2014    1.7665   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9488    0.0616    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527    0.5098    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -2.2393    1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6175   -3.0759    0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1418   -2.2840    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5074   -0.1689   -1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6493   -1.6940   -1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1520   -1.6860   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7257   -0.7471    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293   -2.8305    0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8883   -2.4936   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260   -1.7314   -1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745   -2.6600   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 18 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 21 12  1  0  0  0  0
 32 23  1  0  0  0  0
 21 15  1  0  0  0  0
 34 17  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8 46  1  6  0  0  0
 11 47  1  0  0  0  0
 12 48  1  1  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 70  1  1  0  0  0
 28 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 32 78  1  1  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
M  END

     RDKit          3D

 82 85  0  0  0  0  0  0  0  0999 V2000
   -8.0251    1.2408   -1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8834   -0.1463   -0.4969 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1878   -1.2273   -1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8601   -0.2446    0.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5688   -0.3414    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6737    0.6203    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3661    0.3237    0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1984    0.6266    0.0782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2707    2.0696   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3870    2.3913   -1.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168    3.0798    0.6751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395    0.2721    0.7851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9788   -1.2052    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -1.7500    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903   -0.5993    0.6407 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4697   -0.4053    2.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140   -0.6120   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735    0.5409   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223    1.8483   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474    1.7955    0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738    0.5418    0.0708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7242    0.4790   -1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.4815   -0.5193 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7433    0.6077   -1.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    1.6166    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6855    1.5231    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567    0.1888    0.8390 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5349    0.1090    0.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178   -0.9657    0.1004 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8201   -2.2174    0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1840   -1.1274   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0390   -0.8073    0.0761 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3491   -2.0259   -0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -1.8020   -0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1734    1.4421   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0113    1.2718   -1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0546    1.9452   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5458   -2.1143   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0851   -0.8155   -2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2326   -1.5772   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7084   -1.0256    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3313   -1.3392    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9114    1.6289   -0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490    0.9969    1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3930   -0.6940    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3731   -0.0091   -0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064    2.9627    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243    0.8861    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8270   -1.7417    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154   -1.3669    2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817   -2.6872    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840   -1.9168   -0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876   -0.0576    2.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835    0.3695    2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898   -1.3603    2.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605    2.3616   -1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502    2.5030    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324    2.6530    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167    1.9650    1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423   -0.1372   -1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202    0.0394   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455    1.5258   -1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.3329   -2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6431    1.2542   -2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887    1.2038   -2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8003    1.7093    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9424    2.5647   -0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0129    2.2861    1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2014    1.7665   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9488    0.0616    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527    0.5098    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -2.2393    1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6175   -3.0759    0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1418   -2.2840    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5074   -0.1689   -1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6493   -1.6940   -1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1520   -1.6860   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7257   -0.7471    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293   -2.8305    0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8883   -2.4936   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260   -1.7314   -1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745   -2.6600   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  1
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 18 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  1
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 21 12  1  0
 32 23  1  0
 21 15  1  0
 34 17  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  6
 11 47  1  0
 12 48  1  1
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  1
 28 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  1
 33 79  1  0
 33 80  1  0
 34 81  1  0
 34 82  1  0
M  END


  Mrv1652307012117523D          

 82 85  0  0  0  0            999 V2000
   -8.0251    1.2408   -1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8834   -0.1463   -0.4969 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1878   -1.2273   -1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8601   -0.2446    0.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5688   -0.3414    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6737    0.6203    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3661    0.3237    0.9972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1984    0.6266    0.0782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2707    2.0696   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3870    2.3913   -1.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168    3.0798    0.6751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395    0.2721    0.7851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9788   -1.2052    1.1154 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7243   -1.7500    0.4569 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1903   -0.5993    0.6407 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4697   -0.4053    2.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140   -0.6120   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735    0.5409   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223    1.8483   -0.0719 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0474    1.7955    0.4866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6738    0.5418    0.0708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7242    0.4790   -1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.4815   -0.5193 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7433    0.6077   -1.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    1.6166    0.2378 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6855    1.5231    0.3124 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1567    0.1888    0.8390 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5349    0.1090    0.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178   -0.9657    0.1004 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8201   -2.2174    0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1840   -1.1274   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0390   -0.8073    0.0761 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3491   -2.0259   -0.4684 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9370   -1.8020   -0.8898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1734    1.4421   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0113    1.2718   -1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0546    1.9452   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5458   -2.1143   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0851   -0.8155   -2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2326   -1.5772   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7084   -1.0256    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3313   -1.3392    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9114    1.6289   -0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490    0.9969    1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3930   -0.6940    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3731   -0.0091   -0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064    2.9627    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243    0.8861    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8270   -1.7417    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154   -1.3669    2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817   -2.6872    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840   -1.9168   -0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876   -0.0576    2.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835    0.3695    2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898   -1.3603    2.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605    2.3616   -1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502    2.5030    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324    2.6530    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167    1.9650    1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423   -0.1372   -1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202    0.0394   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455    1.5258   -1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.3329   -2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6431    1.2542   -2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887    1.2038   -2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8003    1.7093    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9424    2.5647   -0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0129    2.2861    1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2014    1.7665   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9488    0.0616    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527    0.5098    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -2.2393    1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6175   -3.0759    0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1418   -2.2840    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5074   -0.1689   -1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6493   -1.6940   -1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1520   -1.6860   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7257   -0.7471    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293   -2.8305    0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8883   -2.4936   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260   -1.7314   -1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745   -2.6600   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 18 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 21 12  1  0  0  0  0
 32 23  1  0  0  0  0
 21 15  1  0  0  0  0
 34 17  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8 46  1  6  0  0  0
 11 47  1  0  0  0  0
 12 48  1  1  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 70  1  1  0  0  0
 28 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 32 78  1  1  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004449

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O4/c1-26(2,34)15-8-9-19(25(32)33)20-12-17-30(7)22-10-11-23-27(3,4)24(31)14-16-28(23,5)21(22)13-18-29(20,30)6/h8,15,19-20,23-24,31,34H,9-14,16-18H2,1-7H3,(H,32,33)/b15-8+/t19-,20-,23+,24+,28-,29-,30+/m1/s1

> <INCHI_KEY>
IUSXZNXAUQWXDI-BYVBCEIGSA-N

> <FORMULA>
C30H48O4

> <MOLECULAR_WEIGHT>
472.71

> <EXACT_MASS>
472.355260026

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
56.946280983132375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4E)-6-hydroxy-2-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methylhept-4-enoic acid

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
5.370848537666667

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.78130874618327

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.745652881379067

> <JCHEM_PKA_STRONGEST_BASIC>
-0.739617032566306

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
138.1847

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4E)-6-hydroxy-2-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methylhept-4-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 85  0  0  0  0  0  0  0  0999 V2000
   -8.0251    1.2408   -1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8834   -0.1463   -0.4969 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1878   -1.2273   -1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8601   -0.2446    0.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5688   -0.3414    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6737    0.6203    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3661    0.3237    0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1984    0.6266    0.0782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2707    2.0696   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3870    2.3913   -1.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168    3.0798    0.6751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395    0.2721    0.7851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9788   -1.2052    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -1.7500    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903   -0.5993    0.6407 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4697   -0.4053    2.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140   -0.6120   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735    0.5409   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223    1.8483   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474    1.7955    0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738    0.5418    0.0708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7242    0.4790   -1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.4815   -0.5193 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7433    0.6077   -1.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    1.6166    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6855    1.5231    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567    0.1888    0.8390 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5349    0.1090    0.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178   -0.9657    0.1004 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8201   -2.2174    0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1840   -1.1274   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0390   -0.8073    0.0761 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3491   -2.0259   -0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -1.8020   -0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1734    1.4421   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0113    1.2718   -1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0546    1.9452   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5458   -2.1143   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0851   -0.8155   -2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2326   -1.5772   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7084   -1.0256    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3313   -1.3392    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9114    1.6289   -0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490    0.9969    1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3930   -0.6940    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3731   -0.0091   -0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064    2.9627    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243    0.8861    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8270   -1.7417    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154   -1.3669    2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817   -2.6872    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840   -1.9168   -0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876   -0.0576    2.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835    0.3695    2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898   -1.3603    2.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605    2.3616   -1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502    2.5030    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324    2.6530    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167    1.9650    1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423   -0.1372   -1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202    0.0394   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455    1.5258   -1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.3329   -2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6431    1.2542   -2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887    1.2038   -2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8003    1.7093    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9424    2.5647   -0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0129    2.2861    1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2014    1.7665   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9488    0.0616    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527    0.5098    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -2.2393    1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6175   -3.0759    0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1418   -2.2840    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5074   -0.1689   -1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6493   -1.6940   -1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1520   -1.6860   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7257   -0.7471    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293   -2.8305    0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8883   -2.4936   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260   -1.7314   -1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745   -2.6600   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  1
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 18 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  1
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 21 12  1  0
 32 23  1  0
 21 15  1  0
 34 17  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  6
 11 47  1  0
 12 48  1  1
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  1
 28 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  1
 33 79  1  0
 33 80  1  0
 34 81  1  0
 34 82  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      -8.025   1.241  -1.082  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.883  -0.146  -0.497  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.188  -1.227  -1.512  0.00  0.00           C+0
HETATM    4  O   UNK     0      -8.860  -0.245   0.520  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.569  -0.341   0.152  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.674   0.620   0.327  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.366   0.324   0.997  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.198   0.627   0.078  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.271   2.070  -0.265  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.387   2.391  -1.471  0.00  0.00           O+0
HETATM   11  O   UNK     0      -3.217   3.080   0.675  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.940   0.272   0.785  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.979  -1.205   1.115  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.724  -1.750   0.457  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.190  -0.599   0.641  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.470  -0.405   2.101  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.414  -0.612  -0.171  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.074   0.541  -0.245  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.422   1.848  -0.072  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.047   1.796   0.487  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.674   0.542   0.071  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.724   0.479  -1.408  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.553   0.482  -0.519  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.743   0.608  -1.983  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.188   1.617   0.238  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.686   1.523   0.312  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.157   0.189   0.839  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.535   0.109   0.650  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.518  -0.966   0.100  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.820  -2.217   0.937  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.184  -1.127  -1.207  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.039  -0.807   0.076  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.349  -2.026  -0.468  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.937  -1.802  -0.890  0.00  0.00           C+0
HETATM   35  H   UNK     0      -7.173   1.442  -1.749  0.00  0.00           H+0
HETATM   36  H   UNK     0      -9.011   1.272  -1.604  0.00  0.00           H+0
HETATM   37  H   UNK     0      -8.055   1.945  -0.206  0.00  0.00           H+0
HETATM   38  H   UNK     0      -7.546  -2.114  -1.336  0.00  0.00           H+0
HETATM   39  H   UNK     0      -8.085  -0.816  -2.529  0.00  0.00           H+0
HETATM   40  H   UNK     0      -9.233  -1.577  -1.399  0.00  0.00           H+0
HETATM   41  H   UNK     0      -8.708  -1.026   1.092  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.331  -1.339   0.503  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.911   1.629  -0.027  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.349   0.997   1.899  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.393  -0.694   1.382  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.373  -0.009  -0.827  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.406   2.963   1.655  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.924   0.886   1.732  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.827  -1.742   0.651  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.915  -1.367   2.210  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.382  -2.687   0.940  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.984  -1.917  -0.619  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.388  -0.058   2.677  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.284   0.370   2.174  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.890  -1.360   2.480  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.460   2.362  -1.076  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.050   2.503   0.588  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.532   2.653   0.035  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.017   1.965   1.579  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.542  -0.137  -1.822  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.220   0.039  -1.790  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.746   1.526  -1.826  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.760  -0.333  -2.547  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.643   1.254  -2.184  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.889   1.204  -2.422  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.800   1.709   1.273  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.942   2.565  -0.289  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.013   2.286   1.069  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.201   1.767  -0.623  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.949   0.062   1.920  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.053   0.510   1.388  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.886  -2.239   1.191  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.617  -3.076   0.263  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.142  -2.284   1.811  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.507  -0.169  -1.678  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.649  -1.694  -1.967  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.152  -1.686  -1.031  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.726  -0.747   1.165  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.329  -2.830   0.326  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.888  -2.494  -1.321  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.826  -1.731  -1.990  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.274  -2.660  -0.586  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    1    3    4    5                                             
CONECT    3    2   38   39   40                                             
CONECT    4    2   41                                                       
CONECT    5    2    6   42                                                  
CONECT    6    5    7   43                                                  
CONECT    7    6    8   44   45                                             
CONECT    8    7    9   12   46                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   47                                                       
CONECT   12    8   13   21   48                                             
CONECT   13   12   14   49   50                                             
CONECT   14   13   15   51   52                                             
CONECT   15   14   16   17   21                                             
CONECT   16   15   53   54   55                                             
CONECT   17   15   18   34                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20   56   57                                             
CONECT   20   19   21   58   59                                             
CONECT   21   20   22   12   15                                             
CONECT   22   21   60   61   62                                             
CONECT   23   18   24   25   32                                             
CONECT   24   23   63   64   65                                             
CONECT   25   23   26   66   67                                             
CONECT   26   25   27   68   69                                             
CONECT   27   26   28   29   70                                             
CONECT   28   27   71                                                       
CONECT   29   27   30   31   32                                             
CONECT   30   29   72   73   74                                             
CONECT   31   29   75   76   77                                             
CONECT   32   29   33   23   78                                             
CONECT   33   32   34   79   80                                             
CONECT   34   33   17   81   82                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  170    0
END

RDKit          3D

82 85  0  0  0  0  0  0  0  0999 V2000
   -8.0251    1.2408   -1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8834   -0.1463   -0.4969 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1878   -1.2273   -1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8601   -0.2446    0.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5688   -0.3414    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6737    0.6203    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3661    0.3237    0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1984    0.6266    0.0782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2707    2.0696   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3870    2.3913   -1.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168    3.0798    0.6751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395    0.2721    0.7851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9788   -1.2052    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -1.7500    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903   -0.5993    0.6407 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4697   -0.4053    2.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140   -0.6120   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735    0.5409   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223    1.8483   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474    1.7955    0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738    0.5418    0.0708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7242    0.4790   -1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.4815   -0.5193 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7433    0.6077   -1.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    1.6166    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6855    1.5231    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567    0.1888    0.8390 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5349    0.1090    0.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178   -0.9657    0.1004 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8201   -2.2174    0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1840   -1.1274   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0390   -0.8073    0.0761 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3491   -2.0259   -0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -1.8020   -0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1734    1.4421   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0113    1.2718   -1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0546    1.9452   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5458   -2.1143   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0851   -0.8155   -2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2326   -1.5772   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7084   -1.0256    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3313   -1.3392    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9114    1.6289   -0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490    0.9969    1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3930   -0.6940    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3731   -0.0091   -0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064    2.9627    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243    0.8861    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8270   -1.7417    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154   -1.3669    2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817   -2.6872    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840   -1.9168   -0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876   -0.0576    2.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835    0.3695    2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898   -1.3603    2.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605    2.3616   -1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502    2.5030    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324    2.6530    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167    1.9650    1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423   -0.1372   -1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202    0.0394   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455    1.5258   -1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.3329   -2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6431    1.2542   -2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887    1.2038   -2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8003    1.7093    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9424    2.5647   -0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0129    2.2861    1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2014    1.7665   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9488    0.0616    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527    0.5098    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -2.2393    1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6175   -3.0759    0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1418   -2.2840    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5074   -0.1689   -1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6493   -1.6940   -1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1520   -1.6860   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7257   -0.7471    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293   -2.8305    0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8883   -2.4936   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260   -1.7314   -1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745   -2.6600   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  1
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 18 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  1
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 21 12  1  0
 32 23  1  0
 21 15  1  0
 34 17  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  6
 11 47  1  0
 12 48  1  1
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  1
 28 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  1
 33 79  1  0
 33 80  1  0
 34 81  1  0
 34 82  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R)-6-Hydroxy-2-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-6-methylhept-4-enoate	Generator
Saponaceoate I	Generator

Chemical Formula

C₃₀H₄₈O₄

Average Mass

472.7100 Da

Monoisotopic Mass

472.35526 Da

IUPAC Name

(2R,4E)-6-hydroxy-2-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methylhept-4-enoic acid

Traditional Name

(2R,4E)-6-hydroxy-2-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methylhept-4-enoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C30H48O4/c1-26(2,34)15-8-9-19(25(32)33)20-12-17-30(7)22-10-11-23-27(3,4)24(31)14-16-28(23,5)21(22)13-18-29(20,30)6/h8,15,19-20,23-24,31,34H,9-14,16-18H2,1-7H3,(H,32,33)/b15-8+/t19-,20-,23+,24+,28-,29-,30+/m1/s1

InChI Key

IUSXZNXAUQWXDI-BYVBCEIGSA-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
Tricholoma saponaceum	NPAtlas	12499599

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
25-hydroxysteroid
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid acid
3-hydroxysteroid
14-alpha-methylsteroid
Hydroxysteroid
3-beta-hydroxysteroid
Steroid
Medium-chain hydroxy acid
Medium-chain fatty acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
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	5.89	ALOGPS
logP	5.37	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.75	ChemAxon
pKa (Strongest Basic)	-0.74	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	138.18 m³·mol⁻¹	ChemAxon
Polarizability	56.95 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	No	ChemAxon

External Links

NPAtlas ID

NPA004719

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436797

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12047370

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Saponaceoic acid I (NP0004449)

MOL for NP0004449 (Saponaceoic acid I)

3D MOL for NP0004449 (Saponaceoic acid I)

3D SDF for NP0004449 (Saponaceoic acid I)

3D-SDF for NP0004449 (Saponaceoic acid I)

PDB for NP0004449 (Saponaceoic acid I)

3D PDB for NP0004449 (Saponaceoic acid I)

SMILES for NP0004449 (Saponaceoic acid I)

INCHI for NP0004449 (Saponaceoic acid I)

Structure for NP0004449 (Saponaceoic acid I)

3D Structure for NP0004449 (Saponaceoic acid I)