NP-MRD: Showing NP-Card for ditaxin (NP0032333)

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Record Information

Version

2.0

Created at

2021-06-19 23:09:32 UTC

Updated at

2021-06-30 00:01:26 UTC

NP-MRD ID

NP0032333

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ditaxin

Provided By

JEOL Database JEOL Logo

Description

Methyl (2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,2S,4S)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]Heptan-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. ditaxin is found in Ditaxis heterantha. ditaxin was first documented in 2006 (Mendez-Robles, M. D., et al.). Based on a literature review very few articles have been published on methyl (2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,2S,4S)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]Heptan-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101093D          

 77 78  0  0  0  0            999 V2000
   -4.3828    2.3042   14.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141    1.6544   13.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067    1.8408   12.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124    2.4964   11.9869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5478    1.1264   11.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128    0.3626   12.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6313    1.2422   10.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400    0.6547    9.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097    0.8307    8.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    0.2837    6.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1081   -0.5664    7.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.5725    5.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7238    0.1453    4.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431    0.4949    3.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655    0.0676    2.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7966    0.3576    0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737    1.2097    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418   -0.1896   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1287   -0.0128   -1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7600   -0.5997   -2.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874   -0.4917   -3.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673    0.2909   -4.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045   -1.1777   -4.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846   -1.2091   -6.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492   -1.9227   -6.8856 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8972   -2.4993   -6.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7072   -3.0513   -7.1007 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7141   -3.9770   -7.8022 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3723   -3.2303   -7.6101 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6248   -3.0350   -8.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670   -4.0902   -6.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9935   -1.8325   -7.9836 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7760   -0.9471   -7.6921 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2173   -0.2259   -8.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2450    0.1019   -6.8086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1366    2.0913   15.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3847    1.9145   14.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3487    3.3879   14.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872   -0.4164   13.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595    1.0349   13.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748   -0.1349   11.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4456    1.8351    9.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134    0.0557    9.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522    1.4397    7.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929   -0.9437    6.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291   -1.4435    7.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982    0.0104    8.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2768    1.1988    5.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564   -0.4815    4.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0232    1.1218    3.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091   -0.5594    2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5576    1.5881    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    0.6339   -0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352    2.0862   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -0.7990    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9547    0.5869   -1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5706   -1.1924   -2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9471   -0.3716   -5.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961    1.0717   -5.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850    0.7939   -4.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663   -1.7194   -4.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459   -0.6890   -6.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012   -3.5553   -6.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028   -4.9506   -7.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819   -4.1534   -8.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -3.9664   -9.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430   -2.2745   -8.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938   -2.7552   -9.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910   -3.6174   -6.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827   -5.0759   -7.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231   -4.2569   -5.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9239   -1.3485   -7.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0964   -2.1150   -9.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744   -0.8754   -9.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979    0.5740   -9.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    0.2590   -8.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786   -0.3241   -5.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0  0  0  0
 13 12  1  0  0  0  0
 23 21  1  0  0  0  0
 12 10  2  0  0  0  0
 27 32  1  0  0  0  0
 10  9  1  0  0  0  0
 21 20  2  0  0  0  0
 10 11  1  0  0  0  0
 32 33  1  0  0  0  0
 21 22  1  0  0  0  0
 20 19  1  0  0  0  0
 16 17  1  0  0  0  0
 33 25  1  0  0  0  0
 29 30  1  6  0  0  0
 19 18  2  0  0  0  0
 29 31  1  0  0  0  0
 25 29  1  0  0  0  0
 33 35  1  1  0  0  0
 27 26  1  0  0  0  0
 18 16  1  0  0  0  0
 25 26  1  0  0  0  0
  9  8  2  0  0  0  0
 16 15  2  0  0  0  0
  8  7  1  0  0  0  0
 25 24  1  1  0  0  0
  7  5  2  0  0  0  0
 15 14  1  0  0  0  0
  5  3  1  0  0  0  0
 28 27  1  0  0  0  0
  3  2  1  0  0  0  0
 14 13  2  0  0  0  0
  5  6  1  0  0  0  0
 24 23  2  0  0  0  0
  3  4  2  0  0  0  0
 33 34  1  0  0  0  0
  2  1  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 27 63  1  1  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 24 62  1  0  0  0  0
 23 61  1  0  0  0  0
 20 57  1  0  0  0  0
 19 56  1  0  0  0  0
 18 55  1  0  0  0  0
 15 51  1  0  0  0  0
 14 50  1  0  0  0  0
 13 49  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
 12 48  1  0  0  0  0
  9 44  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 35 77  1  0  0  0  0
  8 43  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
  6 41  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
M  END

     RDKit          3D

 77 78  0  0  0  0  0  0  0  0999 V2000
   -4.3828    2.3042   14.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141    1.6544   13.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067    1.8408   12.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124    2.4964   11.9869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5478    1.1264   11.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128    0.3626   12.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6313    1.2422   10.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400    0.6547    9.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097    0.8307    8.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    0.2837    6.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1081   -0.5664    7.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.5725    5.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7238    0.1453    4.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431    0.4949    3.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655    0.0676    2.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7966    0.3576    0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737    1.2097    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418   -0.1896   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1287   -0.0128   -1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7600   -0.5997   -2.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874   -0.4917   -3.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673    0.2909   -4.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045   -1.1777   -4.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846   -1.2091   -6.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492   -1.9227   -6.8856 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8972   -2.4993   -6.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7072   -3.0513   -7.1007 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7141   -3.9770   -7.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723   -3.2303   -7.6101 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6248   -3.0350   -8.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670   -4.0902   -6.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9935   -1.8325   -7.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760   -0.9471   -7.6921 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2173   -0.2259   -8.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2450    0.1019   -6.8086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1366    2.0913   15.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3847    1.9145   14.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3487    3.3879   14.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872   -0.4164   13.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595    1.0349   13.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748   -0.1349   11.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4456    1.8351    9.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134    0.0557    9.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522    1.4397    7.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929   -0.9437    6.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291   -1.4435    7.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982    0.0104    8.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2768    1.1988    5.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564   -0.4815    4.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0232    1.1218    3.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091   -0.5594    2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5576    1.5881    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    0.6339   -0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352    2.0862   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -0.7990    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9547    0.5869   -1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5706   -1.1924   -2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9471   -0.3716   -5.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961    1.0717   -5.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850    0.7939   -4.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663   -1.7194   -4.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459   -0.6890   -6.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012   -3.5553   -6.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028   -4.9506   -7.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819   -4.1534   -8.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -3.9664   -9.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430   -2.2745   -8.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938   -2.7552   -9.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910   -3.6174   -6.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827   -5.0759   -7.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231   -4.2569   -5.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9239   -1.3485   -7.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0964   -2.1150   -9.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744   -0.8754   -9.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979    0.5740   -9.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    0.2590   -8.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786   -0.3241   -5.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 13 12  1  0
 23 21  1  0
 12 10  2  0
 27 32  1  0
 10  9  1  0
 21 20  2  0
 10 11  1  0
 32 33  1  0
 21 22  1  0
 20 19  1  0
 16 17  1  0
 33 25  1  0
 29 30  1  6
 19 18  2  0
 29 31  1  0
 25 29  1  0
 33 35  1  1
 27 26  1  0
 18 16  1  0
 25 26  1  0
  9  8  2  0
 16 15  2  0
  8  7  1  0
 25 24  1  1
  7  5  2  0
 15 14  1  0
  5  3  1  0
 28 27  1  0
  3  2  1  0
 14 13  2  0
  5  6  1  0
 24 23  2  0
  3  4  2  0
 33 34  1  0
  2  1  1  0
 28 64  1  0
 28 65  1  0
 27 63  1  1
 32 72  1  0
 32 73  1  0
 24 62  1  0
 23 61  1  0
 20 57  1  0
 19 56  1  0
 18 55  1  0
 15 51  1  0
 14 50  1  0
 13 49  1  0
 34 74  1  0
 34 75  1  0
 34 76  1  0
 12 48  1  0
  9 44  1  0
 11 45  1  0
 11 46  1  0
 11 47  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 30 66  1  0
 30 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 35 77  1  0
  8 43  1  0
  7 42  1  0
  6 39  1  0
  6 40  1  0
  6 41  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
M  END


  Mrv1652306202101093D          

 77 78  0  0  0  0            999 V2000
   -4.3828    2.3042   14.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141    1.6544   13.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067    1.8408   12.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124    2.4964   11.9869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5478    1.1264   11.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128    0.3626   12.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6313    1.2422   10.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400    0.6547    9.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097    0.8307    8.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    0.2837    6.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1081   -0.5664    7.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.5725    5.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7238    0.1453    4.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431    0.4949    3.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655    0.0676    2.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7966    0.3576    0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737    1.2097    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418   -0.1896   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1287   -0.0128   -1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7600   -0.5997   -2.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874   -0.4917   -3.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673    0.2909   -4.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045   -1.1777   -4.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846   -1.2091   -6.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492   -1.9227   -6.8856 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8972   -2.4993   -6.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7072   -3.0513   -7.1007 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7141   -3.9770   -7.8022 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3723   -3.2303   -7.6101 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6248   -3.0350   -8.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670   -4.0902   -6.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9935   -1.8325   -7.9836 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7760   -0.9471   -7.6921 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2173   -0.2259   -8.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2450    0.1019   -6.8086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1366    2.0913   15.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3847    1.9145   14.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3487    3.3879   14.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872   -0.4164   13.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595    1.0349   13.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748   -0.1349   11.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4456    1.8351    9.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134    0.0557    9.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522    1.4397    7.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929   -0.9437    6.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291   -1.4435    7.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982    0.0104    8.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2768    1.1988    5.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564   -0.4815    4.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0232    1.1218    3.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091   -0.5594    2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5576    1.5881    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    0.6339   -0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352    2.0862   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -0.7990    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9547    0.5869   -1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5706   -1.1924   -2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9471   -0.3716   -5.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961    1.0717   -5.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850    0.7939   -4.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663   -1.7194   -4.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459   -0.6890   -6.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012   -3.5553   -6.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028   -4.9506   -7.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819   -4.1534   -8.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -3.9664   -9.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430   -2.2745   -8.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938   -2.7552   -9.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910   -3.6174   -6.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827   -5.0759   -7.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231   -4.2569   -5.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9239   -1.3485   -7.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0964   -2.1150   -9.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744   -0.8754   -9.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979    0.5740   -9.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    0.2590   -8.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786   -0.3241   -5.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0  0  0  0
 13 12  1  0  0  0  0
 23 21  1  0  0  0  0
 12 10  2  0  0  0  0
 27 32  1  0  0  0  0
 10  9  1  0  0  0  0
 21 20  2  0  0  0  0
 10 11  1  0  0  0  0
 32 33  1  0  0  0  0
 21 22  1  0  0  0  0
 20 19  1  0  0  0  0
 16 17  1  0  0  0  0
 33 25  1  0  0  0  0
 29 30  1  6  0  0  0
 19 18  2  0  0  0  0
 29 31  1  0  0  0  0
 25 29  1  0  0  0  0
 33 35  1  1  0  0  0
 27 26  1  0  0  0  0
 18 16  1  0  0  0  0
 25 26  1  0  0  0  0
  9  8  2  0  0  0  0
 16 15  2  0  0  0  0
  8  7  1  0  0  0  0
 25 24  1  1  0  0  0
  7  5  2  0  0  0  0
 15 14  1  0  0  0  0
  5  3  1  0  0  0  0
 28 27  1  0  0  0  0
  3  2  1  0  0  0  0
 14 13  2  0  0  0  0
  5  6  1  0  0  0  0
 24 23  2  0  0  0  0
  3  4  2  0  0  0  0
 33 34  1  0  0  0  0
  2  1  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 27 63  1  1  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 24 62  1  0  0  0  0
 23 61  1  0  0  0  0
 20 57  1  0  0  0  0
 19 56  1  0  0  0  0
 18 55  1  0  0  0  0
 15 51  1  0  0  0  0
 14 50  1  0  0  0  0
 13 49  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
 12 48  1  0  0  0  0
  9 44  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 35 77  1  0  0  0  0
  8 43  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
  6 41  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032333

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1(C([H])([H])[H])C([H])([H])[C@@]2([H])O[C@]1(\C([H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])\C(\[H])=C(\C(=O)OC([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H42O4/c1-23(13-9-10-14-24(2)17-12-18-26(4)28(32)34-8)15-11-16-25(3)19-20-31-29(5,6)21-27(35-31)22-30(31,7)33/h9-20,27,33H,21-22H2,1-8H3/b10-9+,15-11+,17-12+,20-19+,23-13+,24-14+,25-16+,26-18+/t27-,30-,31+/m0/s1

> <INCHI_KEY>
LTYWXDKNOZKXJR-UXMQVZHISA-N

> <FORMULA>
C31H42O4

> <MOLECULAR_WEIGHT>
478.673

> <EXACT_MASS>
478.308309832

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
59.75919934648039

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,2S,4S)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenoate

> <ALOGPS_LOGP>
7.06

> <JCHEM_LOGP>
6.208059560000001

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.708255276917928

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3638091418760974

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
152.83100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.83e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,2S,4S)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 78  0  0  0  0  0  0  0  0999 V2000
   -4.3828    2.3042   14.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141    1.6544   13.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067    1.8408   12.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124    2.4964   11.9869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5478    1.1264   11.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128    0.3626   12.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6313    1.2422   10.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400    0.6547    9.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097    0.8307    8.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    0.2837    6.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1081   -0.5664    7.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.5725    5.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7238    0.1453    4.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431    0.4949    3.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655    0.0676    2.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7966    0.3576    0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737    1.2097    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418   -0.1896   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1287   -0.0128   -1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7600   -0.5997   -2.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874   -0.4917   -3.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673    0.2909   -4.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045   -1.1777   -4.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846   -1.2091   -6.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492   -1.9227   -6.8856 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8972   -2.4993   -6.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7072   -3.0513   -7.1007 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7141   -3.9770   -7.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723   -3.2303   -7.6101 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6248   -3.0350   -8.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670   -4.0902   -6.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9935   -1.8325   -7.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760   -0.9471   -7.6921 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2173   -0.2259   -8.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2450    0.1019   -6.8086 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3487    3.3879   14.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872   -0.4164   13.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4456    1.8351    9.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134    0.0557    9.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522    1.4397    7.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929   -0.9437    6.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291   -1.4435    7.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982    0.0104    8.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2768    1.1988    5.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564   -0.4815    4.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0232    1.1218    3.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091   -0.5594    2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5576    1.5881    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    0.6339   -0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352    2.0862   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -0.7990    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9547    0.5869   -1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5706   -1.1924   -2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9471   -0.3716   -5.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961    1.0717   -5.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850    0.7939   -4.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663   -1.7194   -4.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459   -0.6890   -6.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012   -3.5553   -6.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028   -4.9506   -7.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819   -4.1534   -8.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -3.9664   -9.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430   -2.2745   -8.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938   -2.7552   -9.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910   -3.6174   -6.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827   -5.0759   -7.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231   -4.2569   -5.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9239   -1.3485   -7.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0964   -2.1150   -9.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744   -0.8754   -9.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979    0.5740   -9.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    0.2590   -8.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786   -0.3241   -5.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 13 12  1  0
 23 21  1  0
 12 10  2  0
 27 32  1  0
 10  9  1  0
 21 20  2  0
 10 11  1  0
 32 33  1  0
 21 22  1  0
 20 19  1  0
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 33 25  1  0
 29 30  1  6
 19 18  2  0
 29 31  1  0
 25 29  1  0
 33 35  1  1
 27 26  1  0
 18 16  1  0
 25 26  1  0
  9  8  2  0
 16 15  2  0
  8  7  1  0
 25 24  1  1
  7  5  2  0
 15 14  1  0
  5  3  1  0
 28 27  1  0
  3  2  1  0
 14 13  2  0
  5  6  1  0
 24 23  2  0
  3  4  2  0
 33 34  1  0
  2  1  1  0
 28 64  1  0
 28 65  1  0
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 12 48  1  0
  9 44  1  0
 11 45  1  0
 11 46  1  0
 11 47  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 17 52  1  0
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 30 66  1  0
 30 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 35 77  1  0
  8 43  1  0
  7 42  1  0
  6 39  1  0
  6 40  1  0
  6 41  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.383   2.304  14.636  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.414   1.654  13.813  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.607   1.841  12.481  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.512   2.496  11.987  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.548   1.126  11.699  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.513   0.363  12.472  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.631   1.242  10.358  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.740   0.655   9.375  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.910   0.831   8.053  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.070   0.284   6.981  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.108  -0.566   7.389  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.402   0.573   5.704  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.724   0.145   4.495  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.143   0.495   3.268  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.466   0.068   2.059  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.797   0.358   0.782  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.974   1.210   0.374  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.042  -0.190  -0.291  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.129  -0.013  -1.613  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.760  -0.600  -2.599  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.687  -0.492  -3.943  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.367   0.291  -4.686  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.704  -1.178  -4.745  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.785  -1.209  -6.087  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.849  -1.923  -6.886  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.897  -2.499  -6.032  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.707  -3.051  -7.101  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.714  -3.977  -7.802  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.372  -3.230  -7.610  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.625  -3.035  -8.930  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.467  -4.090  -6.691  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.994  -1.833  -7.984  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.776  -0.947  -7.692  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.217  -0.226  -8.906  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.245   0.102  -6.809  0.00  0.00           O+0
HETATM   36  H   UNK     0      -4.137   2.091  15.680  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.385   1.915  14.431  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.349   3.388  14.487  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.987  -0.416  13.079  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.960   1.035  13.136  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.775  -0.135  11.839  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.446   1.835   9.936  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.913   0.056   9.740  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.752   1.440   7.723  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.693  -0.944   6.548  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.229  -1.444   7.953  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.798   0.010   8.015  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.277   1.199   5.525  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.156  -0.482   4.594  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.023   1.122   3.169  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.409  -0.559   2.237  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.558   1.588   1.215  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.665   0.634  -0.252  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.635   2.086  -0.190  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.884  -0.799   0.038  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.955   0.587  -1.976  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.571  -1.192  -2.172  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.947  -0.372  -5.338  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.096   1.072  -5.300  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.085   0.794  -4.035  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.466  -1.719  -4.183  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.046  -0.689  -6.689  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.601  -3.555  -6.726  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.703  -4.951  -7.298  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.982  -4.153  -8.849  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.143  -3.966  -9.250  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.843  -2.275  -8.837  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.294  -2.755  -9.745  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.491  -3.617  -6.535  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.283  -5.076  -7.135  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.923  -4.257  -5.709  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.924  -1.349  -7.665  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.096  -2.115  -9.036  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.074  -0.875  -9.769  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.898   0.574  -9.223  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.264   0.259  -8.671  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.379  -0.324  -5.938  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    7    3    6                                                  
CONECT    6    5   39   40   41                                             
CONECT    7    8    5   42                                                  
CONECT    8    9    7   43                                                  
CONECT    9   10    8   44                                                  
CONECT   10   12    9   11                                                  
CONECT   11   10   45   46   47                                             
CONECT   12   13   10   48                                                  
CONECT   13   12   14   49                                                  
CONECT   14   15   13   50                                                  
CONECT   15   16   14   51                                                  
CONECT   16   17   18   15                                                  
CONECT   17   16   52   53   54                                             
CONECT   18   19   16   55                                                  
CONECT   19   20   18   56                                                  
CONECT   20   21   19   57                                                  
CONECT   21   23   20   22                                                  
CONECT   22   21   58   59   60                                             
CONECT   23   21   24   61                                                  
CONECT   24   25   23   62                                                  
CONECT   25   33   29   26   24                                             
CONECT   26   27   25                                                       
CONECT   27   32   26   28   63                                             
CONECT   28   29   27   64   65                                             
CONECT   29   28   30   31   25                                             
CONECT   30   29   66   67   68                                             
CONECT   31   29   69   70   71                                             
CONECT   32   27   33   72   73                                             
CONECT   33   32   25   35   34                                             
CONECT   34   33   74   75   76                                             
CONECT   35   33   77                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   17                                                            
CONECT   53   17                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   22                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   30                                                            
CONECT   67   30                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   34                                                            
CONECT   75   34                                                            
CONECT   76   34                                                            
CONECT   77   35                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  156    0
END

RDKit          3D

77 78  0  0  0  0  0  0  0  0999 V2000
   -4.3828    2.3042   14.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141    1.6544   13.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067    1.8408   12.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124    2.4964   11.9869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5478    1.1264   11.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128    0.3626   12.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6313    1.2422   10.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400    0.6547    9.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097    0.8307    8.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    0.2837    6.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1081   -0.5664    7.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.5725    5.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7238    0.1453    4.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431    0.4949    3.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655    0.0676    2.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7966    0.3576    0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737    1.2097    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418   -0.1896   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1287   -0.0128   -1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7600   -0.5997   -2.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874   -0.4917   -3.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673    0.2909   -4.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045   -1.1777   -4.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846   -1.2091   -6.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492   -1.9227   -6.8856 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8972   -2.4993   -6.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7072   -3.0513   -7.1007 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7141   -3.9770   -7.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723   -3.2303   -7.6101 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6248   -3.0350   -8.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670   -4.0902   -6.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9935   -1.8325   -7.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760   -0.9471   -7.6921 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2173   -0.2259   -8.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2450    0.1019   -6.8086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1366    2.0913   15.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3847    1.9145   14.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3487    3.3879   14.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872   -0.4164   13.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595    1.0349   13.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748   -0.1349   11.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4456    1.8351    9.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134    0.0557    9.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522    1.4397    7.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929   -0.9437    6.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291   -1.4435    7.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982    0.0104    8.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2768    1.1988    5.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564   -0.4815    4.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0232    1.1218    3.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091   -0.5594    2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5576    1.5881    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    0.6339   -0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352    2.0862   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -0.7990    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9547    0.5869   -1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5706   -1.1924   -2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9471   -0.3716   -5.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961    1.0717   -5.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850    0.7939   -4.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663   -1.7194   -4.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459   -0.6890   -6.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012   -3.5553   -6.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028   -4.9506   -7.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819   -4.1534   -8.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -3.9664   -9.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430   -2.2745   -8.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938   -2.7552   -9.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910   -3.6174   -6.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827   -5.0759   -7.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231   -4.2569   -5.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9239   -1.3485   -7.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0964   -2.1150   -9.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744   -0.8754   -9.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979    0.5740   -9.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    0.2590   -8.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786   -0.3241   -5.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 13 12  1  0
 23 21  1  0
 12 10  2  0
 27 32  1  0
 10  9  1  0
 21 20  2  0
 10 11  1  0
 32 33  1  0
 21 22  1  0
 20 19  1  0
 16 17  1  0
 33 25  1  0
 29 30  1  6
 19 18  2  0
 29 31  1  0
 25 29  1  0
 33 35  1  1
 27 26  1  0
 18 16  1  0
 25 26  1  0
  9  8  2  0
 16 15  2  0
  8  7  1  0
 25 24  1  1
  7  5  2  0
 15 14  1  0
  5  3  1  0
 28 27  1  0
  3  2  1  0
 14 13  2  0
  5  6  1  0
 24 23  2  0
  3  4  2  0
 33 34  1  0
  2  1  1  0
 28 64  1  0
 28 65  1  0
 27 63  1  1
 32 72  1  0
 32 73  1  0
 24 62  1  0
 23 61  1  0
 20 57  1  0
 19 56  1  0
 18 55  1  0
 15 51  1  0
 14 50  1  0
 13 49  1  0
 34 74  1  0
 34 75  1  0
 34 76  1  0
 12 48  1  0
  9 44  1  0
 11 45  1  0
 11 46  1  0
 11 47  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 30 66  1  0
 30 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 35 77  1  0
  8 43  1  0
  7 42  1  0
  6 39  1  0
  6 40  1  0
  6 41  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
Methyl (2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,2S,4S)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenoic acid	Generator

Chemical Formula

C₃₁H₄₂O₄

Average Mass

478.6730 Da

Monoisotopic Mass

478.30831 Da

IUPAC Name

methyl (2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,2S,4S)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenoate

Traditional Name

methyl (2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,2S,4S)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1(C([H])([H])[H])C([H])([H])[C@@]2([H])O[C@]1(\C([H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])\C(\[H])=C(\C(=O)OC([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C2([H])[H]

InChI Identifier

InChI=1S/C31H42O4/c1-23(13-9-10-14-24(2)17-12-18-26(4)28(32)34-8)15-11-16-25(3)19-20-31-29(5,6)21-27(35-31)22-30(31,7)33/h9-20,27,33H,21-22H2,1-8H3/b10-9+,15-11+,17-12+,20-19+,23-13+,24-14+,25-16+,26-18+/t27-,30-,31+/m0/s1

InChI Key

LTYWXDKNOZKXJR-UXMQVZHISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Ditaxis heterantha	JEOL database	Mendez-Robles, M. D., et al, J. Nat. Prod. 69, 1140 (2006)

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Fatty acid ester
Monosaccharide
Fatty acyl
Cyclic alcohol
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Tetrahydrofuran
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organooxygen compound
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	7.06	ALOGPS
logP	6.21	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	13.71	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	152.83 m³·mol⁻¹	ChemAxon
Polarizability	59.76 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17241773

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16083084

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mendez-Robles, M. D., et al. (2006). Mendez-Robles, M. D., et al, J. Nat. Prod. 69, 1140 (2006) . J. Nat. Prod..

Showing NP-Card for ditaxin (NP0032333)

MOL for NP0032333 (ditaxin)

3D MOL for NP0032333 (ditaxin)

3D SDF for NP0032333 (ditaxin)

3D-SDF for NP0032333 (ditaxin)

PDB for NP0032333 (ditaxin)

3D PDB for NP0032333 (ditaxin)

SMILES for NP0032333 (ditaxin)

INCHI for NP0032333 (ditaxin)

Structure for NP0032333 (ditaxin)

3D Structure for NP0032333 (ditaxin)