NP-MRD: Showing NP-Card for tasumatrol W (NP0033616)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 17:35:15 UTC

Updated at

2021-06-30 00:03:30 UTC

NP-MRD ID

NP0033616

Secondary Accession Numbers

None

Natural Product Identification

Common Name

tasumatrol W

Provided By

JEOL Database JEOL Logo

Description

tasumatrol W is found in Taxus sumatrana. tasumatrol W was first documented in 2008 (Shen, Y. -C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119353D          

 79 84  0  0  0  0            999 V2000
    2.1046   -3.9410   -1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502   -2.5360   -1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914   -2.2302   -2.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760   -1.6599   -1.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848   -0.2728   -1.2668 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2309    0.6339   -0.2189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3169    0.2193   -0.0410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9918    0.6977    1.2905 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2299    2.1265    1.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674    2.5828    1.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4114    1.8815    1.9050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503    4.0611    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209    4.6513    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    6.0349    1.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120    6.8344    1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444    6.2545    1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114    4.8709    1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121    0.3968    2.5706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6428    1.1286    3.8379 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3503    2.2445    4.1650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2512    3.5129    3.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582    2.0857    3.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139    3.0271    3.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240    1.0748    2.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820    0.4646    1.1675 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2824    1.0599    1.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701   -1.0360    1.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649   -1.5908    1.4747 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278   -1.7092    1.8324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -1.1306    2.8493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1252   -1.9600    2.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916   -1.4295    4.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029    0.5859   -1.3264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6405   -0.3009   -2.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347   -1.5263   -2.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139   -2.2704   -3.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217   -1.9476   -1.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915    1.0419   -1.6229 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9997    2.0715   -2.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006    2.1096   -1.5892 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5029    2.4236   -2.0108 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3676    2.1203   -0.7547 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7157    2.4410   -1.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800   -4.0848   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419   -4.6363   -1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611   -4.1480   -1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695   -0.1302   -1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203   -0.0223   -2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460   -0.8721    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9511    0.1759    1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7156    4.0362    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376    6.4886    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126    7.9121    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574    6.8798    1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4135    4.4414    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619    1.5022    3.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    0.4641    4.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258    2.1555    5.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324    3.6045    4.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513    2.8745    4.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622    4.0637    3.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    2.9193    2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329    0.3329    1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201   -3.0049    3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5699   -1.9944    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8666   -1.5704    3.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705   -0.7920    4.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639   -2.4618    4.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400   -1.3169    5.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621   -2.1622   -3.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630   -1.8902   -4.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297   -3.3345   -3.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228    0.3490   -2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723    1.5030   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808    2.8382   -0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303    1.8537   -2.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085    3.4803   -2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695    2.8153    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2495    2.2757   -0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 22  2  0  0  0  0
 22 20  1  0  0  0  0
 20 19  1  0  0  0  0
 18 19  1  1  0  0  0
 18  8  1  0  0  0  0
 22 23  1  0  0  0  0
  8  7  1  0  0  0  0
 42 43  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  6  0  0  0
  6  7  1  0  0  0  0
 25 27  1  0  0  0  0
 12 13  2  0  0  0  0
 18 30  1  0  0  0  0
 10 11  2  0  0  0  0
 30 29  1  0  0  0  0
 27 29  1  0  0  0  0
 13 14  1  0  0  0  0
 27 28  2  0  0  0  0
  9 10  1  0  0  0  0
  6  5  1  6  0  0  0
 14 15  2  0  0  0  0
 30 31  1  1  0  0  0
 10 12  1  0  0  0  0
 30 32  1  0  0  0  0
  6 42  1  0  0  0  0
 20 21  1  0  0  0  0
  7 33  1  0  0  0  0
  5  4  1  0  0  0  0
 33 40  1  0  0  0  0
  4  2  1  0  0  0  0
 40 41  1  0  0  0  0
  2  1  1  0  0  0  0
 41 42  1  0  0  0  0
  2  3  2  0  0  0  0
  8  9  1  0  0  0  0
 18 24  1  0  0  0  0
 40 39  1  0  0  0  0
 15 16  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 16 17  2  0  0  0  0
 33 34  1  6  0  0  0
 17 12  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 24 25  1  0  0  0  0
 35 37  2  0  0  0  0
 17 55  1  0  0  0  0
 13 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 54  1  0  0  0  0
  8 50  1  1  0  0  0
  7 49  1  1  0  0  0
 40 75  1  1  0  0  0
 41 76  1  0  0  0  0
 41 77  1  0  0  0  0
 42 78  1  1  0  0  0
 20 58  1  1  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 43 79  1  0  0  0  0
 26 63  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 21 59  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
 38 73  1  0  0  0  0
 38 74  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
M  END

     RDKit          3D

 79 84  0  0  0  0  0  0  0  0999 V2000
    2.1046   -3.9410   -1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502   -2.5360   -1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914   -2.2302   -2.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760   -1.6599   -1.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848   -0.2728   -1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309    0.6339   -0.2189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3169    0.2193   -0.0410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9918    0.6977    1.2905 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2299    2.1265    1.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674    2.5828    1.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4114    1.8815    1.9050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503    4.0611    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209    4.6513    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    6.0349    1.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120    6.8344    1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444    6.2545    1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114    4.8709    1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121    0.3968    2.5706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6428    1.1286    3.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503    2.2445    4.1650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2512    3.5129    3.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582    2.0857    3.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139    3.0271    3.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240    1.0748    2.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820    0.4646    1.1675 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2824    1.0599    1.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701   -1.0360    1.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649   -1.5908    1.4747 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278   -1.7092    1.8324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -1.1306    2.8493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1252   -1.9600    2.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916   -1.4295    4.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029    0.5859   -1.3264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6405   -0.3009   -2.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347   -1.5263   -2.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139   -2.2704   -3.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217   -1.9476   -1.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915    1.0419   -1.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997    2.0715   -2.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006    2.1096   -1.5892 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5029    2.4236   -2.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676    2.1203   -0.7547 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7157    2.4410   -1.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800   -4.0848   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419   -4.6363   -1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611   -4.1480   -1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695   -0.1302   -1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203   -0.0223   -2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460   -0.8721    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9511    0.1759    1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7156    4.0362    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376    6.4886    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126    7.9121    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574    6.8798    1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4135    4.4414    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619    1.5022    3.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    0.4641    4.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258    2.1555    5.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324    3.6045    4.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513    2.8745    4.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622    4.0637    3.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    2.9193    2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329    0.3329    1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201   -3.0049    3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5699   -1.9944    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8666   -1.5704    3.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705   -0.7920    4.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639   -2.4618    4.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400   -1.3169    5.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621   -2.1622   -3.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630   -1.8902   -4.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297   -3.3345   -3.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228    0.3490   -2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723    1.5030   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808    2.8382   -0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303    1.8537   -2.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085    3.4803   -2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695    2.8153    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2495    2.2757   -0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 22  2  0
 22 20  1  0
 20 19  1  0
 18 19  1  1
 18  8  1  0
 22 23  1  0
  8  7  1  0
 42 43  1  0
  6 25  1  0
 25 26  1  6
  6  7  1  0
 25 27  1  0
 12 13  2  0
 18 30  1  0
 10 11  2  0
 30 29  1  0
 27 29  1  0
 13 14  1  0
 27 28  2  0
  9 10  1  0
  6  5  1  6
 14 15  2  0
 30 31  1  1
 10 12  1  0
 30 32  1  0
  6 42  1  0
 20 21  1  0
  7 33  1  0
  5  4  1  0
 33 40  1  0
  4  2  1  0
 40 41  1  0
  2  1  1  0
 41 42  1  0
  2  3  2  0
  8  9  1  0
 18 24  1  0
 40 39  1  0
 15 16  1  0
 33 38  1  0
 38 39  1  0
 16 17  2  0
 33 34  1  6
 17 12  1  0
 34 35  1  0
 35 36  1  0
 24 25  1  0
 35 37  2  0
 17 55  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
  8 50  1  1
  7 49  1  1
 40 75  1  1
 41 76  1  0
 41 77  1  0
 42 78  1  1
 20 58  1  1
 19 56  1  0
 19 57  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 43 79  1  0
 26 63  1  0
  5 47  1  0
  5 48  1  0
 31 64  1  0
 31 65  1  0
 31 66  1  0
 32 67  1  0
 32 68  1  0
 32 69  1  0
 21 59  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
 38 73  1  0
 38 74  1  0
 36 70  1  0
 36 71  1  0
 36 72  1  0
M  END


  Mrv1652306202119353D          

 79 84  0  0  0  0            999 V2000
    2.1046   -3.9410   -1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502   -2.5360   -1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914   -2.2302   -2.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760   -1.6599   -1.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848   -0.2728   -1.2668 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2309    0.6339   -0.2189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3169    0.2193   -0.0410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9918    0.6977    1.2905 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2299    2.1265    1.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674    2.5828    1.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4114    1.8815    1.9050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503    4.0611    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209    4.6513    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    6.0349    1.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120    6.8344    1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444    6.2545    1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114    4.8709    1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121    0.3968    2.5706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6428    1.1286    3.8379 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3503    2.2445    4.1650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2512    3.5129    3.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582    2.0857    3.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139    3.0271    3.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240    1.0748    2.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820    0.4646    1.1675 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2824    1.0599    1.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701   -1.0360    1.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649   -1.5908    1.4747 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278   -1.7092    1.8324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -1.1306    2.8493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1252   -1.9600    2.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916   -1.4295    4.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029    0.5859   -1.3264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6405   -0.3009   -2.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347   -1.5263   -2.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139   -2.2704   -3.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217   -1.9476   -1.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915    1.0419   -1.6229 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9997    2.0715   -2.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006    2.1096   -1.5892 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5029    2.4236   -2.0108 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3676    2.1203   -0.7547 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7157    2.4410   -1.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800   -4.0848   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419   -4.6363   -1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611   -4.1480   -1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695   -0.1302   -1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203   -0.0223   -2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460   -0.8721    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9511    0.1759    1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7156    4.0362    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376    6.4886    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126    7.9121    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574    6.8798    1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4135    4.4414    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619    1.5022    3.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    0.4641    4.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258    2.1555    5.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324    3.6045    4.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513    2.8745    4.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622    4.0637    3.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    2.9193    2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329    0.3329    1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201   -3.0049    3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5699   -1.9944    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8666   -1.5704    3.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705   -0.7920    4.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639   -2.4618    4.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400   -1.3169    5.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621   -2.1622   -3.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630   -1.8902   -4.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297   -3.3345   -3.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228    0.3490   -2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723    1.5030   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808    2.8382   -0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303    1.8537   -2.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085    3.4803   -2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695    2.8153    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2495    2.2757   -0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 22  2  0  0  0  0
 22 20  1  0  0  0  0
 20 19  1  0  0  0  0
 18 19  1  1  0  0  0
 18  8  1  0  0  0  0
 22 23  1  0  0  0  0
  8  7  1  0  0  0  0
 42 43  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  6  0  0  0
  6  7  1  0  0  0  0
 25 27  1  0  0  0  0
 12 13  2  0  0  0  0
 18 30  1  0  0  0  0
 10 11  2  0  0  0  0
 30 29  1  0  0  0  0
 27 29  1  0  0  0  0
 13 14  1  0  0  0  0
 27 28  2  0  0  0  0
  9 10  1  0  0  0  0
  6  5  1  6  0  0  0
 14 15  2  0  0  0  0
 30 31  1  1  0  0  0
 10 12  1  0  0  0  0
 30 32  1  0  0  0  0
  6 42  1  0  0  0  0
 20 21  1  0  0  0  0
  7 33  1  0  0  0  0
  5  4  1  0  0  0  0
 33 40  1  0  0  0  0
  4  2  1  0  0  0  0
 40 41  1  0  0  0  0
  2  1  1  0  0  0  0
 41 42  1  0  0  0  0
  2  3  2  0  0  0  0
  8  9  1  0  0  0  0
 18 24  1  0  0  0  0
 40 39  1  0  0  0  0
 15 16  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 16 17  2  0  0  0  0
 33 34  1  6  0  0  0
 17 12  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 24 25  1  0  0  0  0
 35 37  2  0  0  0  0
 17 55  1  0  0  0  0
 13 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 54  1  0  0  0  0
  8 50  1  1  0  0  0
  7 49  1  1  0  0  0
 40 75  1  1  0  0  0
 41 76  1  0  0  0  0
 41 77  1  0  0  0  0
 42 78  1  1  0  0  0
 20 58  1  1  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 43 79  1  0  0  0  0
 26 63  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 21 59  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
 38 73  1  0  0  0  0
 38 74  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033616

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C(=C2[C@@]3(C1([H])[H])[C@@]([H])(OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]1([H])[C@@]4(OC(=O)C([H])([H])[H])C([H])([H])O[C@]4([H])C([H])([H])[C@]([H])(O[H])[C@@]1(C([H])([H])OC(=O)C([H])([H])[H])[C@]2(O[H])C(=O)OC3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H36O12/c1-15-19(34)12-28-22(15)31(38,26(37)43-27(28,4)5)29(13-39-16(2)32)20(35)11-21-30(14-40-21,42-17(3)33)23(29)24(28)41-25(36)18-9-7-6-8-10-18/h6-10,19-21,23-24,34-35,38H,11-14H2,1-5H3/t19-,20-,21+,23+,24-,28-,29+,30+,31+/m0/s1

> <INCHI_KEY>
SYKAEOJNAZASJR-IFMKDXNQSA-N

> <FORMULA>
C31H36O12

> <MOLECULAR_WEIGHT>
600.617

> <EXACT_MASS>
600.220676599

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
58.84347940187858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,4R,7R,9S,10R,11S,14S)-4-(acetyloxy)-10-[(acetyloxy)methyl]-9,11,14-trihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0^{1,12}.0^{3,10}.0^{4,7}]octadec-12-en-2-yl benzoate

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
-0.2434919906666665

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.231660205782713

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.3115746141181

> <JCHEM_PKA_STRONGEST_BASIC>
-2.995023375222652

> <JCHEM_POLAR_SURFACE_AREA>
175.11999999999998

> <JCHEM_REFRACTIVITY>
144.8362

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,4R,7R,9S,10R,11S,14S)-4-(acetyloxy)-10-[(acetyloxy)methyl]-9,11,14-trihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0^{1,12}.0^{3,10}.0^{4,7}]octadec-12-en-2-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 84  0  0  0  0  0  0  0  0999 V2000
    2.1046   -3.9410   -1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502   -2.5360   -1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914   -2.2302   -2.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760   -1.6599   -1.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848   -0.2728   -1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309    0.6339   -0.2189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3169    0.2193   -0.0410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9918    0.6977    1.2905 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2299    2.1265    1.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674    2.5828    1.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4114    1.8815    1.9050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503    4.0611    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209    4.6513    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    6.0349    1.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120    6.8344    1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444    6.2545    1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114    4.8709    1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121    0.3968    2.5706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6428    1.1286    3.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503    2.2445    4.1650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2512    3.5129    3.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582    2.0857    3.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139    3.0271    3.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240    1.0748    2.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820    0.4646    1.1675 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2824    1.0599    1.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701   -1.0360    1.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649   -1.5908    1.4747 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278   -1.7092    1.8324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -1.1306    2.8493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1252   -1.9600    2.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916   -1.4295    4.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029    0.5859   -1.3264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6405   -0.3009   -2.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347   -1.5263   -2.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139   -2.2704   -3.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217   -1.9476   -1.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915    1.0419   -1.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997    2.0715   -2.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006    2.1096   -1.5892 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5029    2.4236   -2.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676    2.1203   -0.7547 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7157    2.4410   -1.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800   -4.0848   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419   -4.6363   -1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611   -4.1480   -1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695   -0.1302   -1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203   -0.0223   -2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460   -0.8721    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9511    0.1759    1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7156    4.0362    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376    6.4886    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126    7.9121    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574    6.8798    1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4135    4.4414    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619    1.5022    3.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    0.4641    4.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258    2.1555    5.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324    3.6045    4.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513    2.8745    4.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622    4.0637    3.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    2.9193    2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329    0.3329    1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201   -3.0049    3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5699   -1.9944    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8666   -1.5704    3.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705   -0.7920    4.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639   -2.4618    4.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400   -1.3169    5.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621   -2.1622   -3.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630   -1.8902   -4.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297   -3.3345   -3.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228    0.3490   -2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723    1.5030   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808    2.8382   -0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303    1.8537   -2.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085    3.4803   -2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695    2.8153    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2495    2.2757   -0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 22  2  0
 22 20  1  0
 20 19  1  0
 18 19  1  1
 18  8  1  0
 22 23  1  0
  8  7  1  0
 42 43  1  0
  6 25  1  0
 25 26  1  6
  6  7  1  0
 25 27  1  0
 12 13  2  0
 18 30  1  0
 10 11  2  0
 30 29  1  0
 27 29  1  0
 13 14  1  0
 27 28  2  0
  9 10  1  0
  6  5  1  6
 14 15  2  0
 30 31  1  1
 10 12  1  0
 30 32  1  0
  6 42  1  0
 20 21  1  0
  7 33  1  0
  5  4  1  0
 33 40  1  0
  4  2  1  0
 40 41  1  0
  2  1  1  0
 41 42  1  0
  2  3  2  0
  8  9  1  0
 18 24  1  0
 40 39  1  0
 15 16  1  0
 33 38  1  0
 38 39  1  0
 16 17  2  0
 33 34  1  6
 17 12  1  0
 34 35  1  0
 35 36  1  0
 24 25  1  0
 35 37  2  0
 17 55  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
  8 50  1  1
  7 49  1  1
 40 75  1  1
 41 76  1  0
 41 77  1  0
 42 78  1  1
 20 58  1  1
 19 56  1  0
 19 57  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 43 79  1  0
 26 63  1  0
  5 47  1  0
  5 48  1  0
 31 64  1  0
 31 65  1  0
 31 66  1  0
 32 67  1  0
 32 68  1  0
 32 69  1  0
 21 59  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
 38 73  1  0
 38 74  1  0
 36 70  1  0
 36 71  1  0
 36 72  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       2.105  -3.941  -1.371  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.450  -2.536  -1.758  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.291  -2.230  -2.589  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.676  -1.660  -1.058  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.985  -0.273  -1.267  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.231   0.634  -0.219  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.317   0.219  -0.041  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.992   0.698   1.291  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.230   2.127   1.240  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.467   2.583   1.578  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.411   1.882   1.905  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.550   4.061   1.445  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.821   4.651   1.415  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.950   6.035   1.280  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.812   6.834   1.180  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.544   6.255   1.218  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.411   4.871   1.351  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.112   0.397   2.571  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.643   1.129   3.838  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.350   2.244   4.165  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.251   3.513   4.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.458   2.086   3.170  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.614   3.027   3.257  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.224   1.075   2.316  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.982   0.465   1.167  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.282   1.060   1.073  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.170  -1.036   1.532  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.265  -1.591   1.475  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.028  -1.709   1.832  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.168  -1.131   2.849  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.125  -1.960   2.831  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.892  -1.430   4.188  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.103   0.586  -1.326  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.641  -0.301  -2.401  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.235  -1.526  -2.441  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.814  -2.270  -3.670  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.022  -1.948  -1.605  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.591   1.042  -1.623  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.000   2.071  -2.546  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.901   2.110  -1.589  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.503   2.424  -2.011  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.368   2.120  -0.755  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.716   2.441  -1.087  0.00  0.00           O+0
HETATM   44  H   UNK     0       2.280  -4.085  -0.302  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.742  -4.636  -1.925  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.061  -4.148  -1.621  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.070  -0.130  -1.177  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.720  -0.022  -2.297  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.346  -0.872   0.035  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.951   0.176   1.376  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.716   4.036   1.489  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.938   6.489   1.252  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.913   7.912   1.075  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.657   6.880   1.149  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.414   4.441   1.399  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.662   1.502   3.723  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.714   0.464   4.702  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.726   2.155   5.190  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.932   3.604   4.688  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.151   2.874   4.198  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.262   4.064   3.228  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.330   2.919   2.443  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.933   0.333   1.188  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.920  -3.005   3.094  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.570  -1.994   1.831  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.867  -1.570   3.536  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.771  -0.792   4.328  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.264  -2.462   4.198  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.240  -1.317   5.059  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.262  -2.162  -3.828  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.363  -1.890  -4.534  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.030  -3.334  -3.539  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.223   0.349  -2.184  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.172   1.503  -0.821  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.181   2.838  -0.828  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.830   1.854  -2.885  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.609   3.480  -2.283  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.069   2.815   0.039  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.249   2.276  -0.280  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   47   48                                             
CONECT    6   25    7    5   42                                             
CONECT    7    8    6   33   49                                             
CONECT    8   18    7    9   50                                             
CONECT    9   10    8                                                       
CONECT   10   11    9   12                                                  
CONECT   11   10                                                            
CONECT   12   13   10   17                                                  
CONECT   13   12   14   51                                                  
CONECT   14   13   15   52                                                  
CONECT   15   14   16   53                                                  
CONECT   16   15   17   54                                                  
CONECT   17   16   12   55                                                  
CONECT   18   19    8   30   24                                             
CONECT   19   20   18   56   57                                             
CONECT   20   22   19   21   58                                             
CONECT   21   20   59                                                       
CONECT   22   24   20   23                                                  
CONECT   23   22   60   61   62                                             
CONECT   24   22   18   25                                                  
CONECT   25    6   26   27   24                                             
CONECT   26   25   63                                                       
CONECT   27   25   29   28                                                  
CONECT   28   27                                                            
CONECT   29   30   27                                                       
CONECT   30   18   29   31   32                                             
CONECT   31   30   64   65   66                                             
CONECT   32   30   67   68   69                                             
CONECT   33    7   40   38   34                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35   70   71   72                                             
CONECT   37   35                                                            
CONECT   38   33   39   73   74                                             
CONECT   39   40   38                                                       
CONECT   40   33   41   39   75                                             
CONECT   41   40   42   76   77                                             
CONECT   42   43    6   41   78                                             
CONECT   43   42   79                                                       
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    5                                                            
CONECT   48    5                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   26                                                            
CONECT   64   31                                                            
CONECT   65   31                                                            
CONECT   66   31                                                            
CONECT   67   32                                                            
CONECT   68   32                                                            
CONECT   69   32                                                            
CONECT   70   36                                                            
CONECT   71   36                                                            
CONECT   72   36                                                            
CONECT   73   38                                                            
CONECT   74   38                                                            
CONECT   75   40                                                            
CONECT   76   41                                                            
CONECT   77   41                                                            
CONECT   78   42                                                            
CONECT   79   43                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  168    0
END

RDKit          3D

79 84  0  0  0  0  0  0  0  0999 V2000
    2.1046   -3.9410   -1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502   -2.5360   -1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914   -2.2302   -2.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760   -1.6599   -1.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848   -0.2728   -1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309    0.6339   -0.2189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3169    0.2193   -0.0410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9918    0.6977    1.2905 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2299    2.1265    1.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674    2.5828    1.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4114    1.8815    1.9050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503    4.0611    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209    4.6513    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    6.0349    1.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120    6.8344    1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444    6.2545    1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114    4.8709    1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121    0.3968    2.5706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6428    1.1286    3.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503    2.2445    4.1650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2512    3.5129    3.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582    2.0857    3.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139    3.0271    3.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240    1.0748    2.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820    0.4646    1.1675 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2824    1.0599    1.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701   -1.0360    1.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649   -1.5908    1.4747 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278   -1.7092    1.8324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -1.1306    2.8493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1252   -1.9600    2.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916   -1.4295    4.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029    0.5859   -1.3264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6405   -0.3009   -2.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347   -1.5263   -2.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139   -2.2704   -3.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217   -1.9476   -1.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915    1.0419   -1.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997    2.0715   -2.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006    2.1096   -1.5892 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5029    2.4236   -2.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676    2.1203   -0.7547 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7157    2.4410   -1.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800   -4.0848   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419   -4.6363   -1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611   -4.1480   -1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695   -0.1302   -1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203   -0.0223   -2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460   -0.8721    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9511    0.1759    1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7156    4.0362    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376    6.4886    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126    7.9121    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574    6.8798    1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4135    4.4414    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619    1.5022    3.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    0.4641    4.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258    2.1555    5.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324    3.6045    4.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513    2.8745    4.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622    4.0637    3.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    2.9193    2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329    0.3329    1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201   -3.0049    3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5699   -1.9944    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8666   -1.5704    3.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705   -0.7920    4.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639   -2.4618    4.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400   -1.3169    5.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621   -2.1622   -3.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630   -1.8902   -4.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297   -3.3345   -3.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228    0.3490   -2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723    1.5030   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808    2.8382   -0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303    1.8537   -2.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085    3.4803   -2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695    2.8153    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2495    2.2757   -0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 22  2  0
 22 20  1  0
 20 19  1  0
 18 19  1  1
 18  8  1  0
 22 23  1  0
  8  7  1  0
 42 43  1  0
  6 25  1  0
 25 26  1  6
  6  7  1  0
 25 27  1  0
 12 13  2  0
 18 30  1  0
 10 11  2  0
 30 29  1  0
 27 29  1  0
 13 14  1  0
 27 28  2  0
  9 10  1  0
  6  5  1  6
 14 15  2  0
 30 31  1  1
 10 12  1  0
 30 32  1  0
  6 42  1  0
 20 21  1  0
  7 33  1  0
  5  4  1  0
 33 40  1  0
  4  2  1  0
 40 41  1  0
  2  1  1  0
 41 42  1  0
  2  3  2  0
  8  9  1  0
 18 24  1  0
 40 39  1  0
 15 16  1  0
 33 38  1  0
 38 39  1  0
 16 17  2  0
 33 34  1  6
 17 12  1  0
 34 35  1  0
 35 36  1  0
 24 25  1  0
 35 37  2  0
 17 55  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
  8 50  1  1
  7 49  1  1
 40 75  1  1
 41 76  1  0
 41 77  1  0
 42 78  1  1
 20 58  1  1
 19 56  1  0
 19 57  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 43 79  1  0
 26 63  1  0
  5 47  1  0
  5 48  1  0
 31 64  1  0
 31 65  1  0
 31 66  1  0
 32 67  1  0
 32 68  1  0
 32 69  1  0
 21 59  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
 38 73  1  0
 38 74  1  0
 36 70  1  0
 36 71  1  0
 36 72  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₆O₁₂

Average Mass

600.6170 Da

Monoisotopic Mass

600.22068 Da

IUPAC Name

(1S,2S,3S,4R,7R,9S,10R,11S,14S)-4-(acetyloxy)-10-[(acetyloxy)methyl]-9,11,14-trihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0^{1,12}.0^{3,10}.0^{4,7}]octadec-12-en-2-yl benzoate

Traditional Name

(1S,2S,3S,4R,7R,9S,10R,11S,14S)-4-(acetyloxy)-10-[(acetyloxy)methyl]-9,11,14-trihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.0^{1,12}.0^{3,10}.0^{4,7}]octadec-12-en-2-yl benzoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C(=C2[C@@]3(C1([H])[H])[C@@]([H])(OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]1([H])[C@@]4(OC(=O)C([H])([H])[H])C([H])([H])O[C@]4([H])C([H])([H])[C@]([H])(O[H])[C@@]1(C([H])([H])OC(=O)C([H])([H])[H])[C@]2(O[H])C(=O)OC3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H36O12/c1-15-19(34)12-28-22(15)31(38,26(37)43-27(28,4)5)29(13-39-16(2)32)20(35)11-21-30(14-40-21,42-17(3)33)23(29)24(28)41-25(36)18-9-7-6-8-10-18/h6-10,19-21,23-24,34-35,38H,11-14H2,1-5H3/t19-,20-,21+,23+,24-,28-,29+,30+,31+/m0/s1

InChI Key

SYKAEOJNAZASJR-IFMKDXNQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Taxus sumatrana	JEOL database	Shen, Y. -C., et al, J. Nat. Prod. 71, 576 (2008)

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	1.04	ALOGPS
logP	-0.24	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.31	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	175.12 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	144.84 m³·mol⁻¹	ChemAxon
Polarizability	58.84 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Shen, Y. -C., et al. (2008). Shen, Y. -C., et al, J. Nat. Prod. 71, 576 (2008) . J. Nat. Prod..

Showing NP-Card for tasumatrol W (NP0033616)

MOL for NP0033616 (tasumatrol W)

3D MOL for NP0033616 (tasumatrol W)

3D SDF for NP0033616 (tasumatrol W)

3D-SDF for NP0033616 (tasumatrol W)

PDB for NP0033616 (tasumatrol W)

3D PDB for NP0033616 (tasumatrol W)

SMILES for NP0033616 (tasumatrol W)

INCHI for NP0033616 (tasumatrol W)

Structure for NP0033616 (tasumatrol W)

3D Structure for NP0033616 (tasumatrol W)