NP-MRD: Showing NP-Card for 12-O-acetyl-16-O-methylhyrtiolide (NP0026410)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 18:17:33 UTC

Updated at

2021-06-29 23:51:55 UTC

NP-MRD ID

NP0026410

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-O-acetyl-16-O-methylhyrtiolide

Provided By

JEOL Database JEOL Logo

Description

12-O-acetyl-16-O-methylhyrtiolide is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. 12-O-acetyl-16-O-methylhyrtiolide is found in Spongia sp. 12-O-acetyl-16-O-methylhyrtiolide was first documented in 2003 (Tsukamoto, S., et al.). Based on a literature review very few articles have been published on 12-O-acetyl-16-O-methylhyrtiolide.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120173D          

 76 80  0  0  0  0            999 V2000
    6.0086    0.7607    1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8091    0.5672    0.8577 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195    1.4188   -0.2917 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3213    2.0734   -0.2528 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2136    1.0745   -0.7079 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4367    0.6171   -2.2130 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2884    1.7601   -3.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    0.1735   -2.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    0.5690   -1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1298    0.1248   -2.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2282    0.3796   -1.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8953   -0.5786   -3.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943   -0.6223   -3.4307 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0599   -1.9638   -3.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238   -0.5267   -2.5253 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4677   -0.8406   -3.9356 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351   -2.1188   -4.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883   -2.3093   -5.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7567   -2.9854   -3.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287   -0.1506   -2.1706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1828    0.2439   -0.6884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6775    0.3049   -0.1525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4800    1.4099   -0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911   -1.0529   -0.4326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7215   -1.2297    0.2997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5816   -1.0381    1.8025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9261    0.3035    2.2119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6280    0.2021    3.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9246    1.4631    2.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877    0.4828    1.4106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7812    1.7372    1.7885 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6415    1.6945    1.2188 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7295    1.4764   -0.3208 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3180    2.8028   -0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8857    0.5334    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    1.7876    1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960    0.0801    2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802    2.2089   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208    2.9656   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387    2.4119    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    0.1675   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410    1.4536   -4.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    2.6476   -2.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    2.0710   -3.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2999   -0.1942   -4.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245   -2.2429   -2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159   -1.4104   -1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919   -1.6561   -6.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3185   -2.0965   -6.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614   -3.3479   -6.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903    0.6328   -2.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -1.0184   -2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546   -0.6089   -0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5568    1.2318   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260    1.4640   -1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287    2.3998   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292   -1.8801   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5866   -1.1698   -1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4799   -0.5482   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0997   -2.2407    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   -1.8696    2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701   -1.1368    2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8482   -0.5397    3.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231   -0.1009    4.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038    1.1598    4.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3444    1.5278    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4669    2.4282    2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7784    1.3383    2.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650   -0.3609    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945    2.6491    1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814    1.8155    2.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    0.8898    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385    2.6300    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1198    2.6602   -1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    3.3599   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    3.4861   -1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0  0  0  0
 27 30  1  0  0  0  0
  8  9  2  0  0  0  0
 22 24  1  0  0  0  0
 22 23  1  6  0  0  0
 27 28  1  1  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 27 29  1  0  0  0  0
  5 41  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  6  5  1  0  0  0  0
 33 34  1  6  0  0  0
  6  8  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  9  1  0  0  0  0
 21 33  1  0  0  0  0
  6  7  1  6  0  0  0
 21 20  1  0  0  0  0
 15 16  1  0  0  0  0
 33  5  1  0  0  0  0
 30 69  1  1  0  0  0
  6 15  1  0  0  0  0
 21 53  1  1  0  0  0
 10 11  2  0  0  0  0
 15 20  1  0  0  0  0
 13 14  1  0  0  0  0
 22 30  1  0  0  0  0
  3  2  1  0  0  0  0
 22 21  1  0  0  0  0
 16 17  1  0  0  0  0
 30 31  1  0  0  0  0
 17 18  1  0  0  0  0
 31 32  1  0  0  0  0
 17 19  2  0  0  0  0
 32 33  1  0  0  0  0
  2  1  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  3 38  1  1  0  0  0
 15 47  1  1  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 13 45  1  6  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
 14 46  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  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
M  END

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
    6.0086    0.7607    1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8091    0.5672    0.8577 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195    1.4188   -0.2917 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3213    2.0734   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0745   -0.7079 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4367    0.6171   -2.2130 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2884    1.7601   -3.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    0.1735   -2.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    0.5690   -1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1298    0.1248   -2.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2282    0.3796   -1.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8953   -0.5786   -3.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943   -0.6223   -3.4307 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0599   -1.9638   -3.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238   -0.5267   -2.5253 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4677   -0.8406   -3.9356 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351   -2.1188   -4.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883   -2.3093   -5.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7567   -2.9854   -3.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287   -0.1506   -2.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828    0.2439   -0.6884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6775    0.3049   -0.1525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4800    1.4099   -0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911   -1.0529   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7215   -1.2297    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5816   -1.0381    1.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9261    0.3035    2.2119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6280    0.2021    3.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9246    1.4631    2.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877    0.4828    1.4106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7812    1.7372    1.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415    1.6945    1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295    1.4764   -0.3208 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3180    2.8028   -0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8857    0.5334    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    1.7876    1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960    0.0801    2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802    2.2089   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208    2.9656   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387    2.4119    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    0.1675   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410    1.4536   -4.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    2.6476   -2.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    2.0710   -3.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2999   -0.1942   -4.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245   -2.2429   -2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159   -1.4104   -1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919   -1.6561   -6.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3185   -2.0965   -6.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614   -3.3479   -6.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903    0.6328   -2.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -1.0184   -2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546   -0.6089   -0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5568    1.2318   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260    1.4640   -1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287    2.3998   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292   -1.8801   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5866   -1.1698   -1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4799   -0.5482   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0997   -2.2407    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   -1.8696    2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701   -1.1368    2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8482   -0.5397    3.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231   -0.1009    4.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038    1.1598    4.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3444    1.5278    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4669    2.4282    2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7784    1.3383    2.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650   -0.3609    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945    2.6491    1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814    1.8155    2.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    0.8898    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385    2.6300    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1198    2.6602   -1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    3.3599   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    3.4861   -1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 27 30  1  0
  8  9  2  0
 22 24  1  0
 22 23  1  6
 27 28  1  1
  9 10  1  0
 10 12  1  0
 12 13  1  0
  8 13  1  0
 27 29  1  0
  5 41  1  1
 24 25  1  0
 25 26  1  0
  6  5  1  0
 33 34  1  6
  6  8  1  0
  5  4  1  0
  4  3  1  0
  3  9  1  0
 21 33  1  0
  6  7  1  6
 21 20  1  0
 15 16  1  0
 33  5  1  0
 30 69  1  1
  6 15  1  0
 21 53  1  1
 10 11  2  0
 15 20  1  0
 13 14  1  0
 22 30  1  0
  3  2  1  0
 22 21  1  0
 16 17  1  0
 30 31  1  0
 17 18  1  0
 31 32  1  0
 17 19  2  0
 32 33  1  0
  2  1  1  0
  4 39  1  0
  4 40  1  0
  3 38  1  1
 15 47  1  1
 20 51  1  0
 20 52  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 32 73  1  0
 24 57  1  0
 24 58  1  0
 23 54  1  0
 23 55  1  0
 23 56  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 29 68  1  0
 25 59  1  0
 25 60  1  0
 26 61  1  0
 26 62  1  0
 34 74  1  0
 34 75  1  0
 34 76  1  0
 13 45  1  6
  7 42  1  0
  7 43  1  0
  7 44  1  0
 14 46  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
M  END


  Mrv1652306192120173D          

 76 80  0  0  0  0            999 V2000
    6.0086    0.7607    1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8091    0.5672    0.8577 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195    1.4188   -0.2917 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3213    2.0734   -0.2528 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2136    1.0745   -0.7079 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4367    0.6171   -2.2130 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2884    1.7601   -3.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    0.1735   -2.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    0.5690   -1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1298    0.1248   -2.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2282    0.3796   -1.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8953   -0.5786   -3.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943   -0.6223   -3.4307 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0599   -1.9638   -3.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238   -0.5267   -2.5253 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4677   -0.8406   -3.9356 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351   -2.1188   -4.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883   -2.3093   -5.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7567   -2.9854   -3.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287   -0.1506   -2.1706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1828    0.2439   -0.6884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6775    0.3049   -0.1525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4800    1.4099   -0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911   -1.0529   -0.4326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7215   -1.2297    0.2997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5816   -1.0381    1.8025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9261    0.3035    2.2119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6280    0.2021    3.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9246    1.4631    2.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877    0.4828    1.4106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7812    1.7372    1.7885 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6415    1.6945    1.2188 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7295    1.4764   -0.3208 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3180    2.8028   -0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8857    0.5334    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    1.7876    1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960    0.0801    2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802    2.2089   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208    2.9656   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387    2.4119    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    0.1675   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410    1.4536   -4.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    2.6476   -2.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    2.0710   -3.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2999   -0.1942   -4.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245   -2.2429   -2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159   -1.4104   -1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919   -1.6561   -6.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3185   -2.0965   -6.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614   -3.3479   -6.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903    0.6328   -2.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -1.0184   -2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546   -0.6089   -0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5568    1.2318   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260    1.4640   -1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287    2.3998   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292   -1.8801   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5866   -1.1698   -1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4799   -0.5482   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0997   -2.2407    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   -1.8696    2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701   -1.1368    2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8482   -0.5397    3.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231   -0.1009    4.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038    1.1598    4.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3444    1.5278    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4669    2.4282    2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7784    1.3383    2.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650   -0.3609    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945    2.6491    1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814    1.8155    2.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    0.8898    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385    2.6300    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1198    2.6602   -1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    3.3599   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    3.4861   -1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0  0  0  0
 27 30  1  0  0  0  0
  8  9  2  0  0  0  0
 22 24  1  0  0  0  0
 22 23  1  6  0  0  0
 27 28  1  1  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 27 29  1  0  0  0  0
  5 41  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  6  5  1  0  0  0  0
 33 34  1  6  0  0  0
  6  8  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  9  1  0  0  0  0
 21 33  1  0  0  0  0
  6  7  1  6  0  0  0
 21 20  1  0  0  0  0
 15 16  1  0  0  0  0
 33  5  1  0  0  0  0
 30 69  1  1  0  0  0
  6 15  1  0  0  0  0
 21 53  1  1  0  0  0
 10 11  2  0  0  0  0
 15 20  1  0  0  0  0
 13 14  1  0  0  0  0
 22 30  1  0  0  0  0
  3  2  1  0  0  0  0
 22 21  1  0  0  0  0
 16 17  1  0  0  0  0
 30 31  1  0  0  0  0
 17 18  1  0  0  0  0
 31 32  1  0  0  0  0
 17 19  2  0  0  0  0
 32 33  1  0  0  0  0
  2  1  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  3 38  1  1  0  0  0
 15 47  1  1  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 13 45  1  6  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
 14 46  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  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
M  END
> <DATABASE_ID>
NP0026410

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])OC(=O)C2=C1[C@@]1(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1([H])C([H])([H])[C@@]2([H])OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H42O6/c1-15(29)33-20-14-18-26(4)11-8-10-25(2,3)17(26)9-12-27(18,5)19-13-16(32-7)21-22(28(19,20)6)24(31)34-23(21)30/h16-20,24,31H,8-14H2,1-7H3/t16-,17+,18-,19+,20-,24-,26+,27-,28-/m1/s1

> <INCHI_KEY>
AAGQILLTUBPRPF-VCZKCASYSA-N

> <FORMULA>
C28H42O6

> <MOLECULAR_WEIGHT>
474.638

> <EXACT_MASS>
474.298139072

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
53.08371525149062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4R,8R,10S,11R,13R,14S,19S)-8-hydroxy-4-methoxy-1,10,14,18,18-pentamethyl-6-oxo-7-oxapentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-5(9)-en-11-yl acetate

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
4.344901051666667

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.976379951379936

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.465565886373188

> <JCHEM_PKA_STRONGEST_BASIC>
-4.154714647024912

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
127.18990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4R,8R,10S,11R,13R,14S,19S)-8-hydroxy-4-methoxy-1,10,14,18,18-pentamethyl-6-oxo-7-oxapentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-5(9)-en-11-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
    6.0086    0.7607    1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8091    0.5672    0.8577 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195    1.4188   -0.2917 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3213    2.0734   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0745   -0.7079 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4367    0.6171   -2.2130 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2884    1.7601   -3.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    0.1735   -2.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    0.5690   -1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1298    0.1248   -2.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2282    0.3796   -1.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8953   -0.5786   -3.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943   -0.6223   -3.4307 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0599   -1.9638   -3.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238   -0.5267   -2.5253 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4677   -0.8406   -3.9356 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351   -2.1188   -4.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883   -2.3093   -5.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7567   -2.9854   -3.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287   -0.1506   -2.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828    0.2439   -0.6884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6775    0.3049   -0.1525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4800    1.4099   -0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911   -1.0529   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7215   -1.2297    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5816   -1.0381    1.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9261    0.3035    2.2119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6280    0.2021    3.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9246    1.4631    2.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877    0.4828    1.4106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7812    1.7372    1.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415    1.6945    1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295    1.4764   -0.3208 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3180    2.8028   -0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8857    0.5334    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    1.7876    1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960    0.0801    2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802    2.2089   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208    2.9656   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387    2.4119    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    0.1675   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410    1.4536   -4.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    2.6476   -2.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    2.0710   -3.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2999   -0.1942   -4.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245   -2.2429   -2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159   -1.4104   -1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919   -1.6561   -6.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3185   -2.0965   -6.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614   -3.3479   -6.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903    0.6328   -2.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -1.0184   -2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546   -0.6089   -0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5568    1.2318   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260    1.4640   -1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287    2.3998   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292   -1.8801   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5866   -1.1698   -1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4799   -0.5482   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0997   -2.2407    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   -1.8696    2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701   -1.1368    2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8482   -0.5397    3.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231   -0.1009    4.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038    1.1598    4.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3444    1.5278    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4669    2.4282    2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7784    1.3383    2.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650   -0.3609    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945    2.6491    1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814    1.8155    2.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    0.8898    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385    2.6300    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1198    2.6602   -1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    3.3599   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    3.4861   -1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 27 30  1  0
  8  9  2  0
 22 24  1  0
 22 23  1  6
 27 28  1  1
  9 10  1  0
 10 12  1  0
 12 13  1  0
  8 13  1  0
 27 29  1  0
  5 41  1  1
 24 25  1  0
 25 26  1  0
  6  5  1  0
 33 34  1  6
  6  8  1  0
  5  4  1  0
  4  3  1  0
  3  9  1  0
 21 33  1  0
  6  7  1  6
 21 20  1  0
 15 16  1  0
 33  5  1  0
 30 69  1  1
  6 15  1  0
 21 53  1  1
 10 11  2  0
 15 20  1  0
 13 14  1  0
 22 30  1  0
  3  2  1  0
 22 21  1  0
 16 17  1  0
 30 31  1  0
 17 18  1  0
 31 32  1  0
 17 19  2  0
 32 33  1  0
  2  1  1  0
  4 39  1  0
  4 40  1  0
  3 38  1  1
 15 47  1  1
 20 51  1  0
 20 52  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 32 73  1  0
 24 57  1  0
 24 58  1  0
 23 54  1  0
 23 55  1  0
 23 56  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 29 68  1  0
 25 59  1  0
 25 60  1  0
 26 61  1  0
 26 62  1  0
 34 74  1  0
 34 75  1  0
 34 76  1  0
 13 45  1  6
  7 42  1  0
  7 43  1  0
  7 44  1  0
 14 46  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
  1 35  1  0
  1 36  1  0
  1 37  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       6.009   0.761   1.597  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.809   0.567   0.858  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.720   1.419  -0.292  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.321   2.073  -0.253  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.214   1.075  -0.708  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.437   0.617  -2.213  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.288   1.760  -3.250  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.896   0.174  -2.336  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.856   0.569  -1.496  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.130   0.125  -2.051  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.228   0.380  -1.593  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.895  -0.579  -3.189  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.494  -0.622  -3.431  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.060  -1.964  -3.411  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.424  -0.527  -2.525  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.468  -0.841  -3.936  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.135  -2.119  -4.275  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.288  -2.309  -5.753  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.757  -2.985  -3.500  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.029  -0.151  -2.171  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.183   0.244  -0.688  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.678   0.305  -0.153  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.480   1.410  -0.875  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.391  -1.053  -0.433  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.721  -1.230   0.300  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.582  -1.038   1.803  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.926   0.304   2.212  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.628   0.202   3.732  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.925   1.463   2.044  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.588   0.483   1.411  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.781   1.737   1.789  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.642   1.694   1.219  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.730   1.476  -0.321  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.318   2.803  -0.997  0.00  0.00           C+0
HETATM   35  H   UNK     0       6.886   0.533   0.987  0.00  0.00           H+0
HETATM   36  H   UNK     0       6.063   1.788   1.971  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.996   0.080   2.453  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.480   2.209  -0.266  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.321   2.966  -0.887  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.139   2.412   0.771  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.400   0.168  -0.106  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.641   1.454  -4.243  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.869   2.648  -2.980  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.255   2.071  -3.397  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.300  -0.194  -4.418  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.024  -2.243  -2.481  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.716  -1.410  -1.940  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.592  -1.656  -6.284  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.318  -2.096  -6.049  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.061  -3.348  -6.010  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.390   0.633  -2.843  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.654  -1.018  -2.399  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.255  -0.609  -0.142  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.557   1.232  -0.858  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.226   1.464  -1.938  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.329   2.400  -0.445  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.729  -1.880  -0.144  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.587  -1.170  -1.505  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.480  -0.548  -0.098  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.100  -2.241   0.104  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.978  -1.870   2.193  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.570  -1.137   2.269  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.848  -0.540   3.937  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.523  -0.101   4.288  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.304   1.160   4.151  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.344   1.528   1.041  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.467   2.428   2.283  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.778   1.338   2.722  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.965  -0.361   1.755  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.295   2.649   1.472  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.681   1.815   2.876  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.185   0.890   1.732  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.139   2.630   1.502  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.120   2.660  -1.985  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.420   3.360  -0.415  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.165   3.486  -1.104  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    3    1                                                       
CONECT    3    4    9    2   38                                             
CONECT    4    5    3   39   40                                             
CONECT    5   41    6    4   33                                             
CONECT    6    5    8    7   15                                             
CONECT    7    6   42   43   44                                             
CONECT    8    9   13    6                                                  
CONECT    9    8   10    3                                                  
CONECT   10    9   12   11                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    8   14   45                                             
CONECT   14   13   46                                                       
CONECT   15   16    6   20   47                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   48   49   50                                             
CONECT   19   17                                                            
CONECT   20   21   15   51   52                                             
CONECT   21   33   20   53   22                                             
CONECT   22   24   23   30   21                                             
CONECT   23   22   54   55   56                                             
CONECT   24   22   25   57   58                                             
CONECT   25   24   26   59   60                                             
CONECT   26   27   25   61   62                                             
CONECT   27   26   30   28   29                                             
CONECT   28   27   63   64   65                                             
CONECT   29   27   66   67   68                                             
CONECT   30   27   69   22   31                                             
CONECT   31   30   32   70   71                                             
CONECT   32   31   33   72   73                                             
CONECT   33   34   21    5   32                                             
CONECT   34   33   74   75   76                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   15                                                            
CONECT   48   18                                                            
CONECT   49   18                                                            
CONECT   50   18                                                            
CONECT   51   20                                                            
CONECT   52   20                                                            
CONECT   53   21                                                            
CONECT   54   23                                                            
CONECT   55   23                                                            
CONECT   56   23                                                            
CONECT   57   24                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   25                                                            
CONECT   61   26                                                            
CONECT   62   26                                                            
CONECT   63   28                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   34                                                            
CONECT   75   34                                                            
CONECT   76   34                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  160    0
END

RDKit          3D

76 80  0  0  0  0  0  0  0  0999 V2000
    6.0086    0.7607    1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8091    0.5672    0.8577 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195    1.4188   -0.2917 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3213    2.0734   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0745   -0.7079 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4367    0.6171   -2.2130 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2884    1.7601   -3.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    0.1735   -2.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    0.5690   -1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1298    0.1248   -2.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2282    0.3796   -1.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8953   -0.5786   -3.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943   -0.6223   -3.4307 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0599   -1.9638   -3.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238   -0.5267   -2.5253 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4677   -0.8406   -3.9356 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351   -2.1188   -4.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883   -2.3093   -5.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7567   -2.9854   -3.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287   -0.1506   -2.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828    0.2439   -0.6884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6775    0.3049   -0.1525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4800    1.4099   -0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911   -1.0529   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7215   -1.2297    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5816   -1.0381    1.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9261    0.3035    2.2119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6280    0.2021    3.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9246    1.4631    2.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877    0.4828    1.4106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7812    1.7372    1.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415    1.6945    1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295    1.4764   -0.3208 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3180    2.8028   -0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8857    0.5334    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    1.7876    1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960    0.0801    2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802    2.2089   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208    2.9656   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387    2.4119    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    0.1675   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410    1.4536   -4.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    2.6476   -2.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    2.0710   -3.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2999   -0.1942   -4.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245   -2.2429   -2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159   -1.4104   -1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919   -1.6561   -6.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3185   -2.0965   -6.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614   -3.3479   -6.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903    0.6328   -2.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -1.0184   -2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546   -0.6089   -0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5568    1.2318   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260    1.4640   -1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287    2.3998   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292   -1.8801   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5866   -1.1698   -1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4799   -0.5482   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0997   -2.2407    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   -1.8696    2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701   -1.1368    2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8482   -0.5397    3.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231   -0.1009    4.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038    1.1598    4.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3444    1.5278    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4669    2.4282    2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7784    1.3383    2.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650   -0.3609    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945    2.6491    1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814    1.8155    2.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    0.8898    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385    2.6300    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1198    2.6602   -1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    3.3599   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    3.4861   -1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 27 30  1  0
  8  9  2  0
 22 24  1  0
 22 23  1  6
 27 28  1  1
  9 10  1  0
 10 12  1  0
 12 13  1  0
  8 13  1  0
 27 29  1  0
  5 41  1  1
 24 25  1  0
 25 26  1  0
  6  5  1  0
 33 34  1  6
  6  8  1  0
  5  4  1  0
  4  3  1  0
  3  9  1  0
 21 33  1  0
  6  7  1  6
 21 20  1  0
 15 16  1  0
 33  5  1  0
 30 69  1  1
  6 15  1  0
 21 53  1  1
 10 11  2  0
 15 20  1  0
 13 14  1  0
 22 30  1  0
  3  2  1  0
 22 21  1  0
 16 17  1  0
 30 31  1  0
 17 18  1  0
 31 32  1  0
 17 19  2  0
 32 33  1  0
  2  1  1  0
  4 39  1  0
  4 40  1  0
  3 38  1  1
 15 47  1  1
 20 51  1  0
 20 52  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 32 73  1  0
 24 57  1  0
 24 58  1  0
 23 54  1  0
 23 55  1  0
 23 56  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 29 68  1  0
 25 59  1  0
 25 60  1  0
 26 61  1  0
 26 62  1  0
 34 74  1  0
 34 75  1  0
 34 76  1  0
 13 45  1  6
  7 42  1  0
  7 43  1  0
  7 44  1  0
 14 46  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₈H₄₂O₆

Average Mass

474.6380 Da

Monoisotopic Mass

474.29814 Da

IUPAC Name

(1R,2S,4R,8R,10S,11R,13R,14S,19S)-8-hydroxy-4-methoxy-1,10,14,18,18-pentamethyl-6-oxo-7-oxapentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-5(9)-en-11-yl acetate

Traditional Name

(1R,2S,4R,8R,10S,11R,13R,14S,19S)-8-hydroxy-4-methoxy-1,10,14,18,18-pentamethyl-6-oxo-7-oxapentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-5(9)-en-11-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])OC(=O)C2=C1[C@@]1(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1([H])C([H])([H])[C@@]2([H])OC([H])([H])[H]

InChI Identifier

InChI=1S/C28H42O6/c1-15(29)33-20-14-18-26(4)11-8-10-25(2,3)17(26)9-12-27(18,5)19-13-16(32-7)21-22(28(19,20)6)24(31)34-23(21)30/h16-20,24,31H,8-14H2,1-7H3/t16-,17+,18-,19+,20-,24-,26+,27-,28-/m1/s1

InChI Key

AAGQILLTUBPRPF-VCZKCASYSA-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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Spongia sp.	JEOL database	Tsukamoto, S., et al, J. Nat. Prod. 66, 438 (2003)

Chemical Taxonomy

Classification

Not classified

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	4.47	ALOGPS
logP	4.34	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	11.47	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	127.19 m³·mol⁻¹	ChemAxon
Polarizability	53.08 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

9180444

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

68039

Good Scents ID

Not Available

References

General References

Tsukamoto, S., et al. (2003). Tsukamoto, S., et al, J. Nat. Prod. 66, 438 (2003). J. Nat. Prod..

Showing NP-Card for 12-O-acetyl-16-O-methylhyrtiolide (NP0026410)

MOL for NP0026410 (12-O-acetyl-16-O-methylhyrtiolide)

3D MOL for NP0026410 (12-O-acetyl-16-O-methylhyrtiolide)

3D SDF for NP0026410 (12-O-acetyl-16-O-methylhyrtiolide)

3D-SDF for NP0026410 (12-O-acetyl-16-O-methylhyrtiolide)

PDB for NP0026410 (12-O-acetyl-16-O-methylhyrtiolide)

3D PDB for NP0026410 (12-O-acetyl-16-O-methylhyrtiolide)

SMILES for NP0026410 (12-O-acetyl-16-O-methylhyrtiolide)

INCHI for NP0026410 (12-O-acetyl-16-O-methylhyrtiolide)

Structure for NP0026410 (12-O-acetyl-16-O-methylhyrtiolide)

3D Structure for NP0026410 (12-O-acetyl-16-O-methylhyrtiolide)