NP-MRD: Showing NP-Card for strongylodiol H (NP0028226)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 20:10:45 UTC

Updated at

2021-06-29 23:54:52 UTC

NP-MRD ID

NP0028226

Secondary Accession Numbers

None

Natural Product Identification

Common Name

strongylodiol H

Provided By

JEOL Database JEOL Logo

Description

strongylodiol H is found in Petrosia (Strongylophora) and Petrosia sp.. strongylodiol H was first documented in 2005 (Watanabe, K., et al.). Based on a literature review very few articles have been published on Strogylodiol H.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122103D          

 67 66  0  0  0  0            999 V2000
   -1.6174   -4.1444   -1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014   -2.9610   -0.6738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7167   -1.9820   -1.8295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4311   -1.2734   -2.2613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7172   -0.1824   -3.2947 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4518    0.4937   -3.8314 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4487    1.1563   -2.7832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2496    2.2635   -1.9883 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7176    2.9446   -1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6573    3.0273    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046    2.4814    1.1920 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1172    1.3958    2.1379 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4785    0.0953    1.4140 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9048   -0.9890    2.4063 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2606   -2.2957    1.6897 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6163   -3.4376    2.6532 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4341   -4.3396    3.0354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6420   -3.6274    3.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8900   -3.4462    3.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0096   -2.6791    3.9852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6005   -2.1416    5.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138   -1.5835    3.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7033   -0.6939    2.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243    0.4320    1.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2508    1.3034    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5093    2.3624   -0.4213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7124    1.7988   -1.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923   -3.8286   -1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077   -4.6751   -1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769   -4.8507   -0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782   -3.3395   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0665   -2.4322    0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514   -1.2327   -1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547   -2.5099   -2.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9541   -0.8339   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284   -1.9982   -2.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880    0.5699   -2.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544   -0.6235   -4.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491    1.2473   -4.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -0.2517   -4.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480    0.3980   -2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    1.5780   -3.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6503    3.0156   -2.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    1.8496   -1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643    3.4242   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602    3.5655    0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659    2.0994    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815    3.3165    1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888    1.7669    2.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623    1.1861    2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883    0.2727    0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907   -0.2554    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960   -1.1482    3.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738   -0.6413    2.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486   -2.6019    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327   -2.1018    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022   -3.0429    3.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588   -4.0764    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258   -4.8007    2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8061   -5.1629    3.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -3.2323    4.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -3.8722    2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8504   -3.3551    4.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289   -1.4694    5.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3995    2.9389   -0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629    3.0525   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3927    1.1111   -1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0  0  0  0
 19 18  2  0  0  0  0
 14 13  1  0  0  0  0
 24 25  3  0  0  0  0
 11 10  1  0  0  0  0
 18 17  1  0  0  0  0
 10  9  2  0  0  0  0
 25 26  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 20 19  1  0  0  0  0
  9  8  1  0  0  0  0
 26 27  1  0  0  0  0
  8  7  1  0  0  0  0
 23 24  1  0  0  0  0
  7  6  1  0  0  0  0
 22 23  3  0  0  0  0
  6  5  1  0  0  0  0
 17 16  1  0  0  0  0
  5  4  1  0  0  0  0
 22 20  1  0  0  0  0
  4  3  1  0  0  0  0
 16 15  1  0  0  0  0
  3  2  1  0  0  0  0
 20 21  1  0  0  0  0
  2  1  1  0  0  0  0
 20 63  1  1  0  0  0
 19 62  1  0  0  0  0
 18 61  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 21 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 10 46  1  0  0  0  0
  9 45  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END

     RDKit          3D

 67 66  0  0  0  0  0  0  0  0999 V2000
   -1.6174   -4.1444   -1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014   -2.9610   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7167   -1.9820   -1.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -1.2734   -2.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172   -0.1824   -3.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518    0.4937   -3.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487    1.1563   -2.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496    2.2635   -1.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176    2.9446   -1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6573    3.0273    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046    2.4814    1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172    1.3958    2.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4785    0.0953    1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048   -0.9890    2.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606   -2.2957    1.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163   -3.4376    2.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341   -4.3396    3.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420   -3.6274    3.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8900   -3.4462    3.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0096   -2.6791    3.9852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6005   -2.1416    5.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138   -1.5835    3.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7033   -0.6939    2.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243    0.4320    1.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2508    1.3034    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5093    2.3624   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7124    1.7988   -1.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923   -3.8286   -1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077   -4.6751   -1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769   -4.8507   -0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782   -3.3395   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0665   -2.4322    0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514   -1.2327   -1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547   -2.5099   -2.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9541   -0.8339   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284   -1.9982   -2.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880    0.5699   -2.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544   -0.6235   -4.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491    1.2473   -4.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -0.2517   -4.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480    0.3980   -2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    1.5780   -3.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6503    3.0156   -2.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    1.8496   -1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643    3.4242   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602    3.5655    0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659    2.0994    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815    3.3165    1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888    1.7669    2.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623    1.1861    2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883    0.2727    0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907   -0.2554    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960   -1.1482    3.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738   -0.6413    2.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486   -2.6019    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327   -2.1018    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022   -3.0429    3.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588   -4.0764    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258   -4.8007    2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8061   -5.1629    3.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -3.2323    4.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -3.8722    2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8504   -3.3551    4.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289   -1.4694    5.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3995    2.9389   -0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629    3.0525   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3927    1.1111   -1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 19 18  2  0
 14 13  1  0
 24 25  3  0
 11 10  1  0
 18 17  1  0
 10  9  2  0
 25 26  1  0
 11 12  1  0
 13 12  1  0
 20 19  1  0
  9  8  1  0
 26 27  1  0
  8  7  1  0
 23 24  1  0
  7  6  1  0
 22 23  3  0
  6  5  1  0
 17 16  1  0
  5  4  1  0
 22 20  1  0
  4  3  1  0
 16 15  1  0
  3  2  1  0
 20 21  1  0
  2  1  1  0
 20 63  1  1
 19 62  1  0
 18 61  1  0
 17 59  1  0
 17 60  1  0
 21 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 16 57  1  0
 16 58  1  0
 15 55  1  0
 15 56  1  0
 14 53  1  0
 14 54  1  0
 13 51  1  0
 13 52  1  0
 11 47  1  0
 11 48  1  0
 10 46  1  0
  9 45  1  0
 12 49  1  0
 12 50  1  0
  8 43  1  0
  8 44  1  0
  7 41  1  0
  7 42  1  0
  6 39  1  0
  6 40  1  0
  5 37  1  0
  5 38  1  0
  4 35  1  0
  4 36  1  0
  3 33  1  0
  3 34  1  0
  2 31  1  0
  2 32  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
M  END


  Mrv1652306192122103D          

 67 66  0  0  0  0            999 V2000
   -1.6174   -4.1444   -1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014   -2.9610   -0.6738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7167   -1.9820   -1.8295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4311   -1.2734   -2.2613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7172   -0.1824   -3.2947 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4518    0.4937   -3.8314 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4487    1.1563   -2.7832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2496    2.2635   -1.9883 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7176    2.9446   -1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6573    3.0273    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046    2.4814    1.1920 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1172    1.3958    2.1379 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4785    0.0953    1.4140 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9048   -0.9890    2.4063 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2606   -2.2957    1.6897 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6163   -3.4376    2.6532 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4341   -4.3396    3.0354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6420   -3.6274    3.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8900   -3.4462    3.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0096   -2.6791    3.9852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6005   -2.1416    5.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138   -1.5835    3.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7033   -0.6939    2.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243    0.4320    1.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2508    1.3034    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5093    2.3624   -0.4213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7124    1.7988   -1.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923   -3.8286   -1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077   -4.6751   -1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769   -4.8507   -0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782   -3.3395   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0665   -2.4322    0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514   -1.2327   -1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547   -2.5099   -2.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9541   -0.8339   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284   -1.9982   -2.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880    0.5699   -2.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544   -0.6235   -4.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491    1.2473   -4.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -0.2517   -4.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480    0.3980   -2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    1.5780   -3.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6503    3.0156   -2.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    1.8496   -1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643    3.4242   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602    3.5655    0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659    2.0994    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815    3.3165    1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888    1.7669    2.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623    1.1861    2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883    0.2727    0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907   -0.2554    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960   -1.1482    3.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738   -0.6413    2.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486   -2.6019    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327   -2.1018    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022   -3.0429    3.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588   -4.0764    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258   -4.8007    2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8061   -5.1629    3.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -3.2323    4.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -3.8722    2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8504   -3.3551    4.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289   -1.4694    5.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3995    2.9389   -0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629    3.0525   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3927    1.1111   -1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0  0  0  0
 19 18  2  0  0  0  0
 14 13  1  0  0  0  0
 24 25  3  0  0  0  0
 11 10  1  0  0  0  0
 18 17  1  0  0  0  0
 10  9  2  0  0  0  0
 25 26  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 20 19  1  0  0  0  0
  9  8  1  0  0  0  0
 26 27  1  0  0  0  0
  8  7  1  0  0  0  0
 23 24  1  0  0  0  0
  7  6  1  0  0  0  0
 22 23  3  0  0  0  0
  6  5  1  0  0  0  0
 17 16  1  0  0  0  0
  5  4  1  0  0  0  0
 22 20  1  0  0  0  0
  4  3  1  0  0  0  0
 16 15  1  0  0  0  0
  3  2  1  0  0  0  0
 20 21  1  0  0  0  0
  2  1  1  0  0  0  0
 20 63  1  1  0  0  0
 19 62  1  0  0  0  0
 18 61  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 21 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 10 46  1  0  0  0  0
  9 45  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028226

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C#CC#C[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25(27)23-20-18-21-24-26/h9-10,19,22,25-27H,2-8,11-17,24H2,1H3/b10-9-,22-19+/t25-/m1/s1

> <INCHI_KEY>
OQJJHNNWSRRUMI-VUWBONDSSA-N

> <FORMULA>
C25H40O2

> <MOLECULAR_WEIGHT>
372.593

> <EXACT_MASS>
372.302830528

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
45.412359743430784

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7E,16Z)-pentacosa-7,16-dien-2,4-diyne-1,6-diol

> <ALOGPS_LOGP>
7.50

> <JCHEM_LOGP>
7.667837779999998

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.660805709478709

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.562863561643468

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4448296070876605

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
120.9194

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.73e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R,7E,16Z)-pentacosa-7,16-dien-2,4-diyne-1,6-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 67 66  0  0  0  0  0  0  0  0999 V2000
   -1.6174   -4.1444   -1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014   -2.9610   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7167   -1.9820   -1.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -1.2734   -2.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172   -0.1824   -3.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518    0.4937   -3.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487    1.1563   -2.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496    2.2635   -1.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176    2.9446   -1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6573    3.0273    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046    2.4814    1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172    1.3958    2.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4785    0.0953    1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048   -0.9890    2.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606   -2.2957    1.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163   -3.4376    2.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341   -4.3396    3.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420   -3.6274    3.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8900   -3.4462    3.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0096   -2.6791    3.9852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6005   -2.1416    5.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138   -1.5835    3.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7033   -0.6939    2.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243    0.4320    1.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2508    1.3034    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5093    2.3624   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7124    1.7988   -1.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923   -3.8286   -1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077   -4.6751   -1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769   -4.8507   -0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782   -3.3395   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0665   -2.4322    0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514   -1.2327   -1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547   -2.5099   -2.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9541   -0.8339   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284   -1.9982   -2.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880    0.5699   -2.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544   -0.6235   -4.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491    1.2473   -4.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -0.2517   -4.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480    0.3980   -2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    1.5780   -3.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6503    3.0156   -2.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    1.8496   -1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643    3.4242   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602    3.5655    0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659    2.0994    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815    3.3165    1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888    1.7669    2.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623    1.1861    2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883    0.2727    0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907   -0.2554    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960   -1.1482    3.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738   -0.6413    2.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486   -2.6019    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327   -2.1018    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022   -3.0429    3.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588   -4.0764    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258   -4.8007    2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8061   -5.1629    3.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -3.2323    4.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -3.8722    2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8504   -3.3551    4.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289   -1.4694    5.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3995    2.9389   -0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629    3.0525   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3927    1.1111   -1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 19 18  2  0
 14 13  1  0
 24 25  3  0
 11 10  1  0
 18 17  1  0
 10  9  2  0
 25 26  1  0
 11 12  1  0
 13 12  1  0
 20 19  1  0
  9  8  1  0
 26 27  1  0
  8  7  1  0
 23 24  1  0
  7  6  1  0
 22 23  3  0
  6  5  1  0
 17 16  1  0
  5  4  1  0
 22 20  1  0
  4  3  1  0
 16 15  1  0
  3  2  1  0
 20 21  1  0
  2  1  1  0
 20 63  1  1
 19 62  1  0
 18 61  1  0
 17 59  1  0
 17 60  1  0
 21 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 16 57  1  0
 16 58  1  0
 15 55  1  0
 15 56  1  0
 14 53  1  0
 14 54  1  0
 13 51  1  0
 13 52  1  0
 11 47  1  0
 11 48  1  0
 10 46  1  0
  9 45  1  0
 12 49  1  0
 12 50  1  0
  8 43  1  0
  8 44  1  0
  7 41  1  0
  7 42  1  0
  6 39  1  0
  6 40  1  0
  5 37  1  0
  5 38  1  0
  4 35  1  0
  4 36  1  0
  3 33  1  0
  3 34  1  0
  2 31  1  0
  2 32  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.617  -4.144  -1.034  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.501  -2.961  -0.674  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.717  -1.982  -1.829  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.431  -1.273  -2.261  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.717  -0.182  -3.295  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.452   0.494  -3.831  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.449   1.156  -2.783  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.250   2.264  -1.988  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.718   2.945  -1.059  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.657   3.027   0.280  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.405   2.481   1.192  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.117   1.396   2.138  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.479   0.095   1.414  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.905  -0.989   2.406  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.261  -2.296   1.690  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.616  -3.438   2.653  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.434  -4.340   3.035  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.642  -3.627   3.802  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.890  -3.446   3.334  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.010  -2.679   3.985  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.600  -2.142   5.234  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.414  -1.583   3.096  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.703  -0.694   2.344  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.024   0.432   1.346  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.251   1.303   0.552  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.509   2.362  -0.421  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.712   1.799  -1.709  0.00  0.00           O+0
HETATM   28  H   UNK     0      -0.592  -3.829  -1.249  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.008  -4.675  -1.908  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.577  -4.851  -0.199  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.478  -3.340  -0.350  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.067  -2.432   0.182  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.451  -1.233  -1.510  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.155  -2.510  -2.685  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.954  -0.834  -1.380  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.728  -1.998  -2.687  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.388   0.570  -2.865  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.254  -0.624  -4.144  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.749   1.247  -4.571  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.143  -0.252  -4.374  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.848   0.398  -2.099  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.317   1.578  -3.306  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.650   3.016  -2.678  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.101   1.850  -1.444  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.564   3.424  -1.551  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.460   3.566   0.784  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.266   2.099   0.639  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.782   3.317   1.796  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.989   1.767   2.691  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.662   1.186   2.881  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.288   0.273   0.697  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.391  -0.255   0.846  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.096  -1.148   3.125  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.774  -0.641   2.978  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.449  -2.602   1.020  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.133  -2.102   1.052  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.102  -3.043   3.554  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.359  -4.076   2.158  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.026  -4.801   2.127  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.806  -5.163   3.657  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.358  -3.232   4.775  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.143  -3.872   2.364  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.850  -3.355   4.170  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.929  -1.469   5.030  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.399   2.939  -0.153  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.663   3.053  -0.483  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.393   1.111  -1.611  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    3    1   31   32                                             
CONECT    3    4    2   33   34                                             
CONECT    4    5    3   35   36                                             
CONECT    5    6    4   37   38                                             
CONECT    6    7    5   39   40                                             
CONECT    7    8    6   41   42                                             
CONECT    8    9    7   43   44                                             
CONECT    9   10    8   45                                                  
CONECT   10   11    9   46                                                  
CONECT   11   10   12   47   48                                             
CONECT   12   11   13   49   50                                             
CONECT   13   14   12   51   52                                             
CONECT   14   15   13   53   54                                             
CONECT   15   14   16   55   56                                             
CONECT   16   17   15   57   58                                             
CONECT   17   18   16   59   60                                             
CONECT   18   19   17   61                                                  
CONECT   19   18   20   62                                                  
CONECT   20   19   22   21   63                                             
CONECT   21   20   64                                                       
CONECT   22   23   20                                                       
CONECT   23   24   22                                                       
CONECT   24   25   23                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   65   66                                             
CONECT   27   26   67                                                       
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    2                                                            
CONECT   32    2                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  132    0
END

RDKit          3D

67 66  0  0  0  0  0  0  0  0999 V2000
   -1.6174   -4.1444   -1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014   -2.9610   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7167   -1.9820   -1.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -1.2734   -2.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172   -0.1824   -3.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518    0.4937   -3.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487    1.1563   -2.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496    2.2635   -1.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176    2.9446   -1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6573    3.0273    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046    2.4814    1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172    1.3958    2.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4785    0.0953    1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048   -0.9890    2.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606   -2.2957    1.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163   -3.4376    2.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341   -4.3396    3.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420   -3.6274    3.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8900   -3.4462    3.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0096   -2.6791    3.9852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6005   -2.1416    5.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138   -1.5835    3.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7033   -0.6939    2.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243    0.4320    1.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2508    1.3034    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5093    2.3624   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7124    1.7988   -1.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923   -3.8286   -1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077   -4.6751   -1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769   -4.8507   -0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782   -3.3395   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0665   -2.4322    0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514   -1.2327   -1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547   -2.5099   -2.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9541   -0.8339   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284   -1.9982   -2.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880    0.5699   -2.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544   -0.6235   -4.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491    1.2473   -4.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -0.2517   -4.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480    0.3980   -2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    1.5780   -3.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6503    3.0156   -2.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    1.8496   -1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643    3.4242   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602    3.5655    0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659    2.0994    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815    3.3165    1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888    1.7669    2.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623    1.1861    2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883    0.2727    0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907   -0.2554    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960   -1.1482    3.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738   -0.6413    2.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486   -2.6019    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327   -2.1018    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022   -3.0429    3.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588   -4.0764    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258   -4.8007    2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8061   -5.1629    3.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -3.2323    4.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -3.8722    2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8504   -3.3551    4.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289   -1.4694    5.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3995    2.9389   -0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629    3.0525   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3927    1.1111   -1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 19 18  2  0
 14 13  1  0
 24 25  3  0
 11 10  1  0
 18 17  1  0
 10  9  2  0
 25 26  1  0
 11 12  1  0
 13 12  1  0
 20 19  1  0
  9  8  1  0
 26 27  1  0
  8  7  1  0
 23 24  1  0
  7  6  1  0
 22 23  3  0
  6  5  1  0
 17 16  1  0
  5  4  1  0
 22 20  1  0
  4  3  1  0
 16 15  1  0
  3  2  1  0
 20 21  1  0
  2  1  1  0
 20 63  1  1
 19 62  1  0
 18 61  1  0
 17 59  1  0
 17 60  1  0
 21 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 16 57  1  0
 16 58  1  0
 15 55  1  0
 15 56  1  0
 14 53  1  0
 14 54  1  0
 13 51  1  0
 13 52  1  0
 11 47  1  0
 11 48  1  0
 10 46  1  0
  9 45  1  0
 12 49  1  0
 12 50  1  0
  8 43  1  0
  8 44  1  0
  7 41  1  0
  7 42  1  0
  6 39  1  0
  6 40  1  0
  5 37  1  0
  5 38  1  0
  4 35  1  0
  4 36  1  0
  3 33  1  0
  3 34  1  0
  2 31  1  0
  2 32  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₄₀O₂

Average Mass

372.5930 Da

Monoisotopic Mass

372.30283 Da

IUPAC Name

(6R,7E,16Z)-pentacosa-7,16-dien-2,4-diyne-1,6-diol

Traditional Name

(6R,7E,16Z)-pentacosa-7,16-dien-2,4-diyne-1,6-diol

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C#CC#C[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C25H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25(27)23-20-18-21-24-26/h9-10,19,22,25-27H,2-8,11-17,24H2,1H3/b10-9-,22-19+/t25-/m1/s1

InChI Key

OQJJHNNWSRRUMI-VUWBONDSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Petrosia (Strongylophora)	JEOL database	Watanabe, K., et al, J. Nat. Prod. 68, 1001 (2005)
Petrosia sp.	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	7.5	ALOGPS
logP	7.67	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	12.56	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	120.92 m³·mol⁻¹	ChemAxon
Polarizability	45.41 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

9420773

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11245738

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Watanabe, K., et al. (2005). Watanabe, K., et al, J. Nat. Prod. 68, 1001 (2005). J. Nat. Prod..

Showing NP-Card for strongylodiol H (NP0028226)

MOL for NP0028226 (strongylodiol H)

3D MOL for NP0028226 (strongylodiol H)

3D SDF for NP0028226 (strongylodiol H)

3D-SDF for NP0028226 (strongylodiol H)

PDB for NP0028226 (strongylodiol H)

3D PDB for NP0028226 (strongylodiol H)

SMILES for NP0028226 (strongylodiol H)

INCHI for NP0028226 (strongylodiol H)

Structure for NP0028226 (strongylodiol H)

3D Structure for NP0028226 (strongylodiol H)