NP-MRD: Showing NP-Card for ptilosteroid B (NP0034338)

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Record Information

Version

2.0

Created at

2021-06-20 18:05:48 UTC

Updated at

2021-06-30 00:04:40 UTC

NP-MRD ID

NP0034338

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ptilosteroid B

Provided By

JEOL Database JEOL Logo

Description

Sodium (1S,2R,4S,5R,6R,7R,10R,11S,13S,14R,15S)-14-ethenyl-5,6,13-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-4-yl sulfate belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. ptilosteroid B is found in Ptilocaulis spiculifer. ptilosteroid B was first documented in 2009 (Gabant, M., et al.). Based on a literature review very few articles have been published on sodium (1S,2R,4S,5R,6R,7R,10R,11S,13S,14R,15S)-14-ethenyl-5,6,13-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-4-yl sulfate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120053D          

 63 65  0  0  0  0            999 V2000
    0.1051    1.9070    6.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4269    0.8630    5.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300    0.1634    4.3758 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5545   -1.3506    4.5871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3241   -2.0051    5.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238   -2.0143    3.1997 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3017   -0.8369    2.2361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2294   -1.0854    0.8191 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5886   -2.1637    0.0941 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1852   -2.3204   -1.3710 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2643   -0.9756   -2.1058 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1060   -1.1344   -3.6273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1244   -1.7686   -3.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768    0.2160   -4.3471 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0783   -0.0075   -5.7488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5975    1.3430   -3.7687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9613    1.1677   -4.1232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5689    2.1211   -5.2950 S   0  0  2  0  0  6  0  0  0  0  0  0
   -1.6374    1.8890   -6.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031    3.4584   -4.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    1.5975   -5.5069 O   0  5  0  0  0  1  0  0  0  0  0  0
   -0.4762    1.4377   -2.2384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6757    0.0990   -1.4625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1732   -0.2958   -1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2091    0.2699    0.0380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9399    1.3965    0.8158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4718    1.5314    2.2764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5413    0.1907    3.0246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0248   -0.2213    3.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7204    3.7070    0.1782 Na  0  3  0  0  0 15  0  0  0  0  0  0
    1.0656    2.3274    5.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237    2.3746    7.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993    0.4920    5.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    0.6539    4.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748   -1.4663    4.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141   -1.5689    6.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4472   -2.6771    3.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3092   -2.6188    2.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218   -0.4334    2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567   -1.4562    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564   -1.9147    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   -3.1296    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628   -3.0421   -1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204   -2.7498   -1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2953   -0.6119   -1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855   -1.8113   -3.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3773   -1.3974   -4.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238    0.5232   -4.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785    0.7292   -6.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339    2.2933   -4.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005    2.1807   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229    1.8307   -2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5290   -0.5242   -2.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8067    0.5182   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3955   -1.1764   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458    0.5862   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0215    1.2328    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682    2.3605    0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775    2.2904    2.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590    1.9090    2.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5415   -0.3763    2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813    0.5595    3.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383   -1.1460    3.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  6  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3 28  1  0  0  0  0
 10  9  1  0  0  0  0
 16 17  1  0  0  0  0
  9  8  1  0  0  0  0
 14 15  1  0  0  0  0
 25  8  1  0  0  0  0
 12 13  1  0  0  0  0
 12 11  1  0  0  0  0
 23 24  1  1  0  0  0
 23 22  1  0  0  0  0
  8 40  1  1  0  0  0
 23 11  1  0  0  0  0
 28 29  1  1  0  0  0
  3  2  1  0  0  0  0
 25 26  1  0  0  0  0
  4  5  1  0  0  0  0
  8  7  1  0  0  0  0
 11 45  1  6  0  0  0
 28 27  1  0  0  0  0
 25 56  1  6  0  0  0
 27 26  1  0  0  0  0
  7 39  1  6  0  0  0
 28  7  1  0  0  0  0
 17 18  1  0  0  0  0
 16 14  1  0  0  0  0
 18 21  1  6  0  0  0
 16 22  1  0  0  0  0
 14 12  1  0  0  0  0
 18 19  2  0  0  0  0
 23 25  1  0  0  0  0
 18 20  2  0  0  0  0
 11 10  1  0  0  0  0
  2  1  2  3  0  0  0
 16 50  1  6  0  0  0
 14 48  1  6  0  0  0
 12 46  1  6  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  4 35  1  1  0  0  0
  3 34  1  6  0  0  0
 15 49  1  0  0  0  0
 13 47  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
  2 33  1  0  0  0  0
  5 36  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
M  CHG  2  21  -1  30   1
M  END

     RDKit          3D

 63 65  0  0  0  0  0  0  0  0999 V2000
    0.1051    1.9070    6.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4269    0.8630    5.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300    0.1634    4.3758 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5545   -1.3506    4.5871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3241   -2.0051    5.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238   -2.0143    3.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017   -0.8369    2.2361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2294   -1.0854    0.8191 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5886   -2.1637    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852   -2.3204   -1.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   -0.9756   -2.1058 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1060   -1.1344   -3.6273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1244   -1.7686   -3.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768    0.2160   -4.3471 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0783   -0.0075   -5.7488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5975    1.3430   -3.7687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9613    1.1677   -4.1232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5689    2.1211   -5.2950 S   0  0  2  0  0  6  0  0  0  0  0  0
   -1.6374    1.8890   -6.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031    3.4584   -4.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    1.5975   -5.5069 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.4762    1.4377   -2.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757    0.0990   -1.4625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1732   -0.2958   -1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2091    0.2699    0.0380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9399    1.3965    0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718    1.5314    2.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    0.1907    3.0246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0248   -0.2213    3.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7204    3.7070    0.1782 Na  0  0  0  0  0 15  0  0  0  0  0  0
    1.0656    2.3274    5.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237    2.3746    7.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993    0.4920    5.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    0.6539    4.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748   -1.4663    4.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141   -1.5689    6.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4472   -2.6771    3.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3092   -2.6188    2.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218   -0.4334    2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567   -1.4562    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564   -1.9147    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   -3.1296    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628   -3.0421   -1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204   -2.7498   -1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2953   -0.6119   -1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855   -1.8113   -3.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3773   -1.3974   -4.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238    0.5232   -4.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785    0.7292   -6.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339    2.2933   -4.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005    2.1807   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229    1.8307   -2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5290   -0.5242   -2.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8067    0.5182   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3955   -1.1764   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458    0.5862   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0215    1.2328    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682    2.3605    0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775    2.2904    2.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590    1.9090    2.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5415   -0.3763    2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813    0.5595    3.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383   -1.1460    3.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  4  1  0
  4  3  1  0
  3 28  1  0
 10  9  1  0
 16 17  1  0
  9  8  1  0
 14 15  1  0
 25  8  1  0
 12 13  1  0
 12 11  1  0
 23 24  1  1
 23 22  1  0
  8 40  1  1
 23 11  1  0
 28 29  1  1
  3  2  1  0
 25 26  1  0
  4  5  1  0
  8  7  1  0
 11 45  1  6
 28 27  1  0
 25 56  1  6
 27 26  1  0
  7 39  1  6
 28  7  1  0
 17 18  1  0
 16 14  1  0
 18 21  1  6
 16 22  1  0
 14 12  1  0
 18 19  2  0
 23 25  1  0
 18 20  2  0
 11 10  1  0
  2  1  2  3
 16 50  1  6
 14 48  1  6
 12 46  1  6
 22 51  1  0
 22 52  1  0
 10 43  1  0
 10 44  1  0
  9 41  1  0
  9 42  1  0
 27 59  1  0
 27 60  1  0
 26 57  1  0
 26 58  1  0
  6 37  1  0
  6 38  1  0
  4 35  1  1
  3 34  1  6
 15 49  1  0
 13 47  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
  2 33  1  0
  5 36  1  0
  1 31  1  0
  1 32  1  0
M  CHG  2  21  -1  30   1
M  END


  Mrv1652306202120053D          

 63 65  0  0  0  0            999 V2000
    0.1051    1.9070    6.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4269    0.8630    5.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300    0.1634    4.3758 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5545   -1.3506    4.5871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3241   -2.0051    5.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238   -2.0143    3.1997 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3017   -0.8369    2.2361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2294   -1.0854    0.8191 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5886   -2.1637    0.0941 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1852   -2.3204   -1.3710 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2643   -0.9756   -2.1058 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1060   -1.1344   -3.6273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1244   -1.7686   -3.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768    0.2160   -4.3471 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0783   -0.0075   -5.7488 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8628   -3.0421   -1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204   -2.7498   -1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2953   -0.6119   -1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855   -1.8113   -3.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3773   -1.3974   -4.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8 40  1  1  0  0  0
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 28 29  1  1  0  0  0
  3  2  1  0  0  0  0
 25 26  1  0  0  0  0
  4  5  1  0  0  0  0
  8  7  1  0  0  0  0
 11 45  1  6  0  0  0
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  7 39  1  6  0  0  0
 28  7  1  0  0  0  0
 17 18  1  0  0  0  0
 16 14  1  0  0  0  0
 18 21  1  6  0  0  0
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 23 25  1  0  0  0  0
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  2 33  1  0  0  0  0
  5 36  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
M  CHG  2  21  -1  30   1
M  END
> <DATABASE_ID>
NP0034338

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].[H]O[C@@]1([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])C([H])=C([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O7S.Na/c1-4-12-16(22)9-15-11-5-6-14-18(23)19(24)17(28-29(25,26)27)10-21(14,3)13(11)7-8-20(12,15)2;/h4,11-19,22-24H,1,5-10H2,2-3H3,(H,25,26,27);/q;+1/p-1/t11-,12+,13+,14+,15+,16+,17+,18-,19+,20-,21-;/m1./s1

> <INCHI_KEY>
NRSCRCBQDPZRDP-QQCSVRBVSA-M

> <FORMULA>
C21H33NaO7S

> <MOLECULAR_WEIGHT>
452.54

> <EXACT_MASS>
452.18446886

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
44.981901399959185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium (1S,2R,4S,5R,6R,7R,10R,11S,13S,14R,15S)-14-ethenyl-5,6,13-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-4-yl sulfate

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.0645712731834716

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.102271653421905

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5706980468114358

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7789798372807794

> <JCHEM_POLAR_SURFACE_AREA>
127.12

> <JCHEM_REFRACTIVITY>
105.41799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (1S,2R,4S,5R,6R,7R,10R,11S,13S,14R,15S)-14-ethenyl-5,6,13-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-4-yl sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 63 65  0  0  0  0  0  0  0  0999 V2000
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  7  6  1  0
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 10  9  1  0
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 16 14  1  0
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 16 22  1  0
 14 12  1  0
 18 19  2  0
 23 25  1  0
 18 20  2  0
 11 10  1  0
  2  1  2  3
 16 50  1  6
 14 48  1  6
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 22 51  1  0
 22 52  1  0
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  9 41  1  0
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 27 59  1  0
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 26 58  1  0
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  4 35  1  1
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 13 47  1  0
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 29 61  1  0
 29 62  1  0
 29 63  1  0
  2 33  1  0
  5 36  1  0
  1 31  1  0
  1 32  1  0
M  CHG  2  21  -1  30   1
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.105   1.907   6.188  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.427   0.863   5.539  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.230   0.163   4.376  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.555  -1.351   4.587  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.324  -2.005   5.495  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.424  -2.014   3.200  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.302  -0.837   2.236  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.229  -1.085   0.819  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.589  -2.164   0.094  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.185  -2.320  -1.371  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.264  -0.976  -2.106  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.106  -1.134  -3.627  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.124  -1.769  -3.965  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.277   0.216  -4.347  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.078  -0.008  -5.749  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.598   1.343  -3.769  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.961   1.168  -4.123  0.00  0.00           O+0
HETATM   18  S   UNK     0      -2.569   2.121  -5.295  0.00  0.00           S+0
HETATM   19  O   UNK     0      -1.637   1.889  -6.399  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.503   3.458  -4.717  0.00  0.00           O+0
HETATM   21  O   UNK     0      -3.911   1.597  -5.507  0.00  0.00           O-1
HETATM   22  C   UNK     0      -0.476   1.438  -2.238  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.676   0.099  -1.462  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.173  -0.296  -1.503  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.209   0.270   0.038  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.940   1.397   0.816  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.472   1.531   2.276  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.541   0.191   3.025  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.025  -0.221   3.208  0.00  0.00           C+0
HETATM   30 Na   UNK     0      -2.720   3.707   0.178  0.00  0.00          Na+1
HETATM   31  H   UNK     0       1.066   2.327   5.907  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.424   2.375   7.013  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.399   0.492   5.859  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.200   0.654   4.197  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.575  -1.466   4.971  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.214  -1.569   6.357  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.447  -2.677   3.145  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.309  -2.619   2.975  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.322  -0.433   2.120  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.257  -1.456   0.889  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.656  -1.915   0.145  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.468  -3.130   0.599  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.863  -3.042  -1.843  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.820  -2.750  -1.438  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.295  -0.612  -1.967  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.886  -1.811  -3.999  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.377  -1.397  -4.837  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.324   0.523  -4.229  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.479   0.729  -6.109  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.234   2.293  -4.182  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.200   2.181  -1.882  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.523   1.831  -2.007  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.529  -0.524  -2.508  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.807   0.518  -1.135  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.396  -1.176  -0.896  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.846   0.586  -0.002  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.022   1.233   0.802  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.768   2.361   0.324  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.077   2.290   2.786  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.559   1.909   2.276  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.542  -0.376   2.257  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.581   0.560   3.739  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.138  -1.146   3.781  0.00  0.00           H+0
CONECT    1    2   31   32                                                  
CONECT    2    3    1   33                                                  
CONECT    3    4   28    2   34                                             
CONECT    4    6    3    5   35                                             
CONECT    5    4   36                                                       
CONECT    6    7    4   37   38                                             
CONECT    7    6    8   39   28                                             
CONECT    8    9   25   40    7                                             
CONECT    9   10    8   41   42                                             
CONECT   10    9   11   43   44                                             
CONECT   11   12   23   45   10                                             
CONECT   12   13   11   14   46                                             
CONECT   13   12   47                                                       
CONECT   14   15   16   12   48                                             
CONECT   15   14   49                                                       
CONECT   16   17   14   22   50                                             
CONECT   17   16   18                                                       
CONECT   18   17   21   19   20                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   23   16   51   52                                             
CONECT   23   24   22   11   25                                             
CONECT   24   23   53   54   55                                             
CONECT   25    8   26   56   23                                             
CONECT   26   25   27   57   58                                             
CONECT   27   28   26   59   60                                             
CONECT   28    3   29   27    7                                             
CONECT   29   28   61   62   63                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    2                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   22                                                            
CONECT   52   22                                                            
CONECT   53   24                                                            
CONECT   54   24                                                            
CONECT   55   24                                                            
CONECT   56   25                                                            
CONECT   57   26                                                            
CONECT   58   26                                                            
CONECT   59   27                                                            
CONECT   60   27                                                            
CONECT   61   29                                                            
CONECT   62   29                                                            
CONECT   63   29                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  130    0
END

RDKit          3D

63 65  0  0  0  0  0  0  0  0999 V2000
    0.1051    1.9070    6.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4269    0.8630    5.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300    0.1634    4.3758 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5545   -1.3506    4.5871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3241   -2.0051    5.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238   -2.0143    3.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017   -0.8369    2.2361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2294   -1.0854    0.8191 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5886   -2.1637    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852   -2.3204   -1.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   -0.9756   -2.1058 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1060   -1.1344   -3.6273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1244   -1.7686   -3.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768    0.2160   -4.3471 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0783   -0.0075   -5.7488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5975    1.3430   -3.7687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9613    1.1677   -4.1232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5689    2.1211   -5.2950 S   0  0  2  0  0  6  0  0  0  0  0  0
   -1.6374    1.8890   -6.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031    3.4584   -4.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    1.5975   -5.5069 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.4762    1.4377   -2.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757    0.0990   -1.4625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1732   -0.2958   -1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2091    0.2699    0.0380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9399    1.3965    0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718    1.5314    2.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    0.1907    3.0246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0248   -0.2213    3.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7204    3.7070    0.1782 Na  0  0  0  0  0 15  0  0  0  0  0  0
    1.0656    2.3274    5.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237    2.3746    7.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993    0.4920    5.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    0.6539    4.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748   -1.4663    4.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141   -1.5689    6.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4472   -2.6771    3.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3092   -2.6188    2.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218   -0.4334    2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567   -1.4562    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564   -1.9147    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   -3.1296    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628   -3.0421   -1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204   -2.7498   -1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2953   -0.6119   -1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855   -1.8113   -3.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3773   -1.3974   -4.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238    0.5232   -4.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785    0.7292   -6.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339    2.2933   -4.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005    2.1807   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229    1.8307   -2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5290   -0.5242   -2.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8067    0.5182   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3955   -1.1764   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458    0.5862   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0215    1.2328    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682    2.3605    0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775    2.2904    2.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590    1.9090    2.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5415   -0.3763    2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813    0.5595    3.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383   -1.1460    3.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  4  1  0
  4  3  1  0
  3 28  1  0
 10  9  1  0
 16 17  1  0
  9  8  1  0
 14 15  1  0
 25  8  1  0
 12 13  1  0
 12 11  1  0
 23 24  1  1
 23 22  1  0
  8 40  1  1
 23 11  1  0
 28 29  1  1
  3  2  1  0
 25 26  1  0
  4  5  1  0
  8  7  1  0
 11 45  1  6
 28 27  1  0
 25 56  1  6
 27 26  1  0
  7 39  1  6
 28  7  1  0
 17 18  1  0
 16 14  1  0
 18 21  1  6
 16 22  1  0
 14 12  1  0
 18 19  2  0
 23 25  1  0
 18 20  2  0
 11 10  1  0
  2  1  2  3
 16 50  1  6
 14 48  1  6
 12 46  1  6
 22 51  1  0
 22 52  1  0
 10 43  1  0
 10 44  1  0
  9 41  1  0
  9 42  1  0
 27 59  1  0
 27 60  1  0
 26 57  1  0
 26 58  1  0
  6 37  1  0
  6 38  1  0
  4 35  1  1
  3 34  1  6
 15 49  1  0
 13 47  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
  2 33  1  0
  5 36  1  0
  1 31  1  0
  1 32  1  0
M  CHG  2  21  -1  30   1
M  END

View in JSmol

Synonyms

Value	Source
Sodium (1S,2R,4S,5R,6R,7R,10R,11S,13S,14R,15S)-14-ethenyl-5,6,13-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-4-yl sulfuric acid	Generator
Sodium (1S,2R,4S,5R,6R,7R,10R,11S,13S,14R,15S)-14-ethenyl-5,6,13-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-4-yl sulphate	Generator
Sodium (1S,2R,4S,5R,6R,7R,10R,11S,13S,14R,15S)-14-ethenyl-5,6,13-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-4-yl sulphuric acid	Generator

Chemical Formula

C₂₁H₃₃NaO₇S

Average Mass

452.5400 Da

Monoisotopic Mass

452.18447 Da

IUPAC Name

sodium (1S,2R,4S,5R,6R,7R,10R,11S,13S,14R,15S)-14-ethenyl-5,6,13-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-4-yl sulfate

Traditional Name

sodium (1S,2R,4S,5R,6R,7R,10R,11S,13S,14R,15S)-14-ethenyl-5,6,13-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-4-yl sulfate

CAS Registry Number

Not Available

SMILES

[Na+].[H]O[C@@]1([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])C([H])=C([H])[H]

InChI Identifier

InChI=1S/C21H34O7S.Na/c1-4-12-16(22)9-15-11-5-6-14-18(23)19(24)17(28-29(25,26)27)10-21(14,3)13(11)7-8-20(12,15)2;/h4,11-19,22-24H,1,5-10H2,2-3H3,(H,25,26,27);/q;+1/p-1/t11-,12+,13+,14+,15+,16+,17+,18-,19+,20-,21-;/m1./s1

InChI Key

NRSCRCBQDPZRDP-QQCSVRBVSA-M

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ptilocaulis spiculifer	JEOL database	Gabant, M., et al, J. Nat. Prod. 72, 760 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Sulfated steroids

Direct Parent

Sulfated steroids

Alternative Parents

Substituents

Progestogin-skeleton
Sulfated steroid skeleton
Pregnane-skeleton
3-hydroxysteroid
4-hydroxysteroid
Hydroxysteroid
16-beta-hydroxysteroid
16-hydroxysteroid
3-beta-hydroxysteroid
Cyclitol or derivatives
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Cyclic alcohol
Secondary alcohol
Polyol
Organic alkali metal salt
Organic sodium salt
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organic salt
Organic oxygen 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	0.72	ALOGPS
logP	0.065	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	-0.78	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	127.12 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	105.42 m³·mol⁻¹	ChemAxon
Polarizability	44.98 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24618090

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42640654

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gabant, M., et al. (2009). Gabant, M., et al, J. Nat. Prod. 72, 760 (2009). J. Nat. Prod..

Showing NP-Card for ptilosteroid B (NP0034338)

MOL for NP0034338 (ptilosteroid B)

3D MOL for NP0034338 (ptilosteroid B)

3D SDF for NP0034338 (ptilosteroid B)

3D-SDF for NP0034338 (ptilosteroid B)

PDB for NP0034338 (ptilosteroid B)

3D PDB for NP0034338 (ptilosteroid B)

SMILES for NP0034338 (ptilosteroid B)

INCHI for NP0034338 (ptilosteroid B)

Structure for NP0034338 (ptilosteroid B)

3D Structure for NP0034338 (ptilosteroid B)