NP-MRD: Showing NP-Card for 1,7-dimethyl (2e,5s,6s)-6-[(1r,2r,4s,5s)-1-(acetyloxy)-5-[(2s,4s,6s,8r,10s)-8-(acetyloxy)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methyl-2,5-bis[(3-methylbutanoyl)oxy]pentyl]-2-methyl-5-(propanoyloxy)hept-2-enedioate (NP0325256)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-12 05:51:59 UTC

Updated at

2022-09-12 05:52:00 UTC

NP-MRD ID

NP0325256

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,7-dimethyl (2e,5s,6s)-6-[(1r,2r,4s,5s)-1-(acetyloxy)-5-[(2s,4s,6s,8r,10s)-8-(acetyloxy)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methyl-2,5-bis[(3-methylbutanoyl)oxy]pentyl]-2-methyl-5-(propanoyloxy)hept-2-enedioate

Description

Didemnaketal D belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review very few articles have been published on Didemnaketal D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122207522D          

 64 65  0  0  1  0            999 V2000
   -1.1822   -7.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586   -6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940   -5.9175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908   -5.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467   -4.8373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0263   -4.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499   -5.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4295   -4.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854   -4.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -5.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8972   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8327   -5.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4563   -5.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769   -4.2972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2461   -3.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -2.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586   -3.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822   -3.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565   -4.5672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3124   -5.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919   -5.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7156   -5.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -6.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801   -4.0271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5596   -4.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833   -3.7571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0274   -2.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9628   -4.0271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1187   -4.8373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8983   -5.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5219   -4.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542   -5.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4574   -5.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9897   -6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5865   -3.4871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4306   -2.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542   -2.1368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8983   -1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338   -2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9897   -3.2170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6133   -2.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3929   -2.9470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0165   -2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5488   -3.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9251   -4.2972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5653   -4.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3361   -4.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4666   -3.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9762   -5.0437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5238   -5.0180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9474   -5.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7723   -5.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5461   -6.4468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1456   -4.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660   -3.7571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -3.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446   -2.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210   -3.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887   -2.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908   -1.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467   -1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 37 29  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 47 52  1  6  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 47 56  1  0  0  0  0
 42 56  1  1  0  0  0
 42 57  1  0  0  0  0
 37 57  1  0  0  0  0
 25 58  1  6  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
M  END

     RDKit          3D

138139  0  0  0  0  0  0  0  0999 V2000
   -6.2255   -2.6318    4.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3978   -1.5291    3.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5861   -1.6666    2.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3044   -2.5775    1.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0372   -0.8630    1.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2547   -1.0361   -0.3379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9819    0.0743   -1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2087   -0.1549   -2.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4230   -0.2213   -3.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5712   -0.0542   -2.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6562   -0.4475   -4.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6974   -0.5920   -5.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9260   -0.5074   -4.9364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2952   -0.7168   -6.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9890   -1.3359   -1.0683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4638   -2.6553   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632   -3.6122   -1.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957   -2.8481    0.8160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990   -4.0896    1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9021   -0.3725   -1.0995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2259    0.8909   -1.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7454    1.3381   -2.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483    2.6757   -3.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9739    0.6264   -3.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767   -0.1390    0.0380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5843    0.2053   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    0.4800    0.5060 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0734    1.7396    1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410    0.5736    0.0890 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1043    1.5974   -0.8432 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043    2.6794   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733    2.8247    0.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1319    3.7201   -1.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940    4.9462   -1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    5.9370   -2.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907    5.6028   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5253   -0.7074   -0.3471 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9493   -1.9555    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896   -2.5930    1.2838 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3453   -2.0487    2.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1490   -2.5572    0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034   -1.2624    0.4613 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1222   -0.3383    1.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5513   -0.4423    1.9904 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3924    0.6971    1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2084   -1.7245    1.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477   -1.9708    0.1381 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1349   -3.4502   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8915   -3.8226   -1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4237   -2.8955   -2.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1045   -4.9848   -1.8466 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9249   -1.2765   -0.6143 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2784   -1.4422   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2221   -0.6448   -1.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7605   -2.2872    0.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616   -1.5572   -0.3743 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675   -0.5594   -0.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4379    0.7161    1.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5078    0.4141    2.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896   -0.7540    2.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920    1.2482    3.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8050    2.4362    3.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608    3.4126    2.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1143    3.1820    4.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8108   -3.6353    3.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2706   -2.6333    3.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2513   -2.5082    5.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8068   -0.5773    3.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3807   -1.6677    3.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9178   -1.9352   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9878    0.1392   -0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5215    1.0671   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3848   -0.2757   -3.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4976    0.9665   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6441   -0.8278   -1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5232   -0.0261   -2.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6873    0.1738   -6.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5398   -1.2032   -6.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1559   -1.4490   -6.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3231   -1.6346   -2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625   -4.8622    1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550   -3.9156    2.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237   -4.3547    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1771   -0.8083   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2873    3.2606   -3.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6371    3.2313   -2.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925    2.5862   -4.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -1.1222    0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -0.5908   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7887    1.1153   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350   -0.3222    1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912    2.5093    1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281    2.2462    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    1.6039    2.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    0.8787    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607    3.3314   -2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021    4.0213   -1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014    4.6992   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045    6.3716   -2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5271    5.5339   -3.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789    6.7937   -2.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288    5.0568    0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596    5.7918    0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9424    6.5855   -0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3021   -0.6994   -1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9218   -2.7435   -0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014   -1.8690    0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018   -3.6727    1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542   -2.3746    3.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113   -0.9490    2.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3444   -2.4499    2.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2151   -3.2667    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6853   -3.0324    1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315   -0.4716    2.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736    0.7177    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7034   -0.3614    3.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1455    0.7557    0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4676    0.4491    1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2030    1.6555    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9596   -2.5853    2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2895   -1.5636    1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4095   -4.0655    0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1238   -3.8408    0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2955   -2.9600   -2.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8089   -3.2523   -3.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7220   -1.8554   -2.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7749    0.1025   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9885   -1.3106   -1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6598   -0.1718   -2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6147    0.6037    4.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1613    1.5967    4.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7883    2.1516    2.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1694    3.1688    1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148    3.5141    2.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5066    4.4439    2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1468    3.1452    4.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3288    4.2432    4.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8614    2.6414    5.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  6 15  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 20 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 29 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 47 52  1  6
 52 53  1  0
 53 54  1  0
 53 55  2  0
 47 56  1  0
 42 57  1  6
 25 58  1  0
 58 59  1  0
 59 60  2  0
 59 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 57 37  1  0
 56 42  1  0
  1 65  1  0
  1 66  1  0
  1 67  1  0
  2 68  1  0
  2 69  1  0
  6 70  1  1
  7 71  1  0
  7 72  1  0
  8 73  1  0
 10 74  1  0
 10 75  1  0
 10 76  1  0
 14 77  1  0
 14 78  1  0
 14 79  1  0
 15 80  1  6
 20 84  1  6
 23 85  1  0
 23 86  1  0
 23 87  1  0
 25 88  1  1
 26 89  1  0
 26 90  1  0
 27 91  1  1
 28 92  1  0
 28 93  1  0
 28 94  1  0
 29 95  1  1
 33 96  1  0
 33 97  1  0
 34 98  1  0
 35 99  1  0
 35100  1  0
 35101  1  0
 36102  1  0
 36103  1  0
 36104  1  0
 37105  1  6
 38106  1  0
 38107  1  0
 39108  1  1
 40109  1  0
 40110  1  0
 40111  1  0
 41112  1  0
 41113  1  0
 43114  1  0
 43115  1  0
 44116  1  1
 45117  1  0
 45118  1  0
 45119  1  0
 46120  1  0
 46121  1  0
 48122  1  0
 48123  1  0
 50124  1  0
 50125  1  0
 50126  1  0
 54127  1  0
 54128  1  0
 54129  1  0
 61130  1  0
 61131  1  0
 62132  1  0
 63133  1  0
 63134  1  0
 63135  1  0
 64136  1  0
 64137  1  0
 64138  1  0
 19 81  1  0
 19 82  1  0
 19 83  1  0
M  END


  Mrv1652309122207522D          

 64 65  0  0  1  0            999 V2000
   -1.1822   -7.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586   -6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940   -5.9175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908   -5.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467   -4.8373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0263   -4.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499   -5.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4295   -4.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854   -4.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -5.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8972   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8327   -5.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4563   -5.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769   -4.2972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2461   -3.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -2.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586   -3.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822   -3.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565   -4.5672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3124   -5.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919   -5.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7156   -5.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -6.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801   -4.0271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5596   -4.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833   -3.7571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0274   -2.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9628   -4.0271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1187   -4.8373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8983   -5.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5219   -4.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542   -5.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4574   -5.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9897   -6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5865   -3.4871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4306   -2.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542   -2.1368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8983   -1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338   -2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9897   -3.2170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6133   -2.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3929   -2.9470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0165   -2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5488   -3.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9251   -4.2972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5653   -4.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3361   -4.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4666   -3.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9762   -5.0437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5238   -5.0180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9474   -5.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7723   -5.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5461   -6.4468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1456   -4.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660   -3.7571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -3.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446   -2.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210   -3.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887   -2.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908   -1.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467   -1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 37 29  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 47 52  1  6  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 47 56  1  0  0  0  0
 42 56  1  1  0  0  0
 42 57  1  0  0  0  0
 37 57  1  0  0  0  0
 25 58  1  6  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0325256

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)O[C@@H](C\C=C(/C)C(=O)OC)[C@@H]([C@@H](OC(C)=O)[C@@H](C[C@H](C)[C@H](OC(=O)CC(C)C)[C@@H]1C[C@H](C)C[C@]2(C[C@H](C)C[C@](CC(C)=O)(OC(C)=O)O2)O1)OC(=O)CC(C)C)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C47H74O17/c1-15-38(51)59-35(17-16-30(8)44(54)56-13)41(45(55)57-14)43(58-33(11)49)36(60-39(52)18-26(2)3)21-31(9)42(61-40(53)19-27(4)5)37-20-28(6)22-46(63-37)23-29(7)24-47(64-46,25-32(10)48)62-34(12)50/h16,26-29,31,35-37,41-43H,15,17-25H2,1-14H3/b30-16+/t28-,29-,31-,35-,36+,37-,41-,42-,43-,46-,47-/m0/s1

> <INCHI_KEY>
ROTWVSLXKXHQQL-SMIWBYGFSA-N

> <FORMULA>
C47H74O17

> <MOLECULAR_WEIGHT>
911.092

> <EXACT_MASS>
910.492600923

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
97.1172069123415

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,7-dimethyl (2E,5S,6S)-6-[(1R,2R,4S,5S)-1-(acetyloxy)-5-[(2S,4S,6S,8R,10S)-8-(acetyloxy)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methyl-2,5-bis[(3-methylbutanoyl)oxy]pentyl]-2-methyl-5-(propanoyloxy)hept-2-enedioate

> <JCHEM_LOGP>
7.426296791666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.073690452231393

> <JCHEM_PKA_STRONGEST_BASIC>
-4.153327955991756

> <JCHEM_POLAR_SURFACE_AREA>
219.62999999999997

> <JCHEM_REFRACTIVITY>
229.49490000000011

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,7-dimethyl (2E,5S,6S)-6-[(1R,2R,4S,5S)-1-(acetyloxy)-5-[(2S,4S,6S,8R,10S)-8-(acetyloxy)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methyl-2,5-bis[(3-methylbutanoyl)oxy]pentyl]-2-methyl-5-(propanoyloxy)hept-2-enedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.207 -14.070   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.043 -13.062   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.789 -11.046   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -0.170 -10.542   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.461  -9.030   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.916  -8.526   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.080  -9.534   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.535  -9.030   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.826  -7.517   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.699 -10.038   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.408 -11.550   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -7.154  -9.534   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -8.318 -10.542   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.704  -8.021   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.459  -5.857   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.762  -5.009   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.043  -6.005   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.207  -7.013   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.159  -8.526   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.450 -10.038   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.905 -10.542   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.069  -9.534   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.196 -12.054   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.323  -7.517   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.778  -8.021   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.942  -7.013   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.651  -5.501   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.397  -7.517   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.688  -9.030   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.143  -9.534   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.308  -8.526   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.435 -11.046   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.890 -11.550   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.054 -10.542   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.181 -13.062   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.561  -6.509   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.270  -4.997   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.435  -3.989   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.143  -2.477   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.890  -4.493   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.181  -6.005   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.345  -4.997   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.800  -5.501   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.964  -4.493   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.091  -7.013   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.927  -8.021   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.122  -8.993   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      15.561  -8.444   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      15.804  -6.923   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      16.756  -9.415   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      12.178  -9.367   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      12.969 -10.688   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      14.508 -10.664   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      12.219 -12.034   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      11.472  -7.517   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      10.017  -7.013   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       3.032  -6.005   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       1.577  -5.501   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       0.413  -6.509   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       1.286  -3.989   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -0.170  -3.485   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -1.334  -4.493   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -0.461  -1.972   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15    6   16   20                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20   15   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26   58                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   29   38   57                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   56   57                                             
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   52   56                                             
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   47   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   47   42                                                       
CONECT   57   42   37                                                       
CONECT   58   25   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  130    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₇₄O₁₇

Average Mass

911.0920 Da

Monoisotopic Mass

910.49260 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(=O)O[C@@H](C\C=C(/C)C(=O)OC)[C@@H]([C@@H](OC(C)=O)[C@@H](C[C@H](C)[C@H](OC(=O)CC(C)C)[C@@H]1C[C@H](C)C[C@]2(C[C@H](C)C[C@](CC(C)=O)(OC(C)=O)O2)O1)OC(=O)CC(C)C)C(=O)OC

InChI Identifier

InChI=1S/C47H74O17/c1-15-38(51)59-35(17-16-30(8)44(54)56-13)41(45(55)57-14)43(58-33(11)49)36(60-39(52)18-26(2)3)21-31(9)42(61-40(53)19-27(4)5)37-20-28(6)22-46(63-37)23-29(7)24-47(64-46,25-32(10)48)62-34(12)50/h16,26-29,31,35-37,41-43H,15,17-25H2,1-14H3/b30-16+/t28-,29-,31-,35-,36+,37-,41-,42-,43-,46-,47-/m0/s1

InChI Key

ROTWVSLXKXHQQL-SMIWBYGFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Fatty alcohol ester
Ketal
Fatty acid ester
Fatty acyl
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76685143

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,7-dimethyl (2e,5s,6s)-6-[(1r,2r,4s,5s)-1-(acetyloxy)-5-[(2s,4s,6s,8r,10s)-8-(acetyloxy)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methyl-2,5-bis[(3-methylbutanoyl)oxy]pentyl]-2-methyl-5-(propanoyloxy)hept-2-enedioate (NP0325256)

MOL for NP0325256 (1,7-dimethyl (2e,5s,6s)-6-[(1r,2r,4s,5s)-1-(acetyloxy)-5-[(2s,4s,6s,8r,10s)-8-(acetyloxy)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methyl-2,5-bis[(3-methylbutanoyl)oxy]pentyl]-2-methyl-5-(propanoyloxy)hept-2-enedioate)

3D MOL for NP0325256 (1,7-dimethyl (2e,5s,6s)-6-[(1r,2r,4s,5s)-1-(acetyloxy)-5-[(2s,4s,6s,8r,10s)-8-(acetyloxy)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methyl-2,5-bis[(3-methylbutanoyl)oxy]pentyl]-2-methyl-5-(propanoyloxy)hept-2-enedioate)

3D SDF for NP0325256 (1,7-dimethyl (2e,5s,6s)-6-[(1r,2r,4s,5s)-1-(acetyloxy)-5-[(2s,4s,6s,8r,10s)-8-(acetyloxy)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methyl-2,5-bis[(3-methylbutanoyl)oxy]pentyl]-2-methyl-5-(propanoyloxy)hept-2-enedioate)

3D-SDF for NP0325256 (1,7-dimethyl (2e,5s,6s)-6-[(1r,2r,4s,5s)-1-(acetyloxy)-5-[(2s,4s,6s,8r,10s)-8-(acetyloxy)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methyl-2,5-bis[(3-methylbutanoyl)oxy]pentyl]-2-methyl-5-(propanoyloxy)hept-2-enedioate)

PDB for NP0325256 (1,7-dimethyl (2e,5s,6s)-6-[(1r,2r,4s,5s)-1-(acetyloxy)-5-[(2s,4s,6s,8r,10s)-8-(acetyloxy)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methyl-2,5-bis[(3-methylbutanoyl)oxy]pentyl]-2-methyl-5-(propanoyloxy)hept-2-enedioate)

3D PDB for NP0325256 (1,7-dimethyl (2e,5s,6s)-6-[(1r,2r,4s,5s)-1-(acetyloxy)-5-[(2s,4s,6s,8r,10s)-8-(acetyloxy)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methyl-2,5-bis[(3-methylbutanoyl)oxy]pentyl]-2-methyl-5-(propanoyloxy)hept-2-enedioate)

SMILES for NP0325256 (1,7-dimethyl (2e,5s,6s)-6-[(1r,2r,4s,5s)-1-(acetyloxy)-5-[(2s,4s,6s,8r,10s)-8-(acetyloxy)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methyl-2,5-bis[(3-methylbutanoyl)oxy]pentyl]-2-methyl-5-(propanoyloxy)hept-2-enedioate)

INCHI for NP0325256 (1,7-dimethyl (2e,5s,6s)-6-[(1r,2r,4s,5s)-1-(acetyloxy)-5-[(2s,4s,6s,8r,10s)-8-(acetyloxy)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methyl-2,5-bis[(3-methylbutanoyl)oxy]pentyl]-2-methyl-5-(propanoyloxy)hept-2-enedioate)

Structure for NP0325256 (1,7-dimethyl (2e,5s,6s)-6-[(1r,2r,4s,5s)-1-(acetyloxy)-5-[(2s,4s,6s,8r,10s)-8-(acetyloxy)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methyl-2,5-bis[(3-methylbutanoyl)oxy]pentyl]-2-methyl-5-(propanoyloxy)hept-2-enedioate)

3D Structure for NP0325256 (1,7-dimethyl (2e,5s,6s)-6-[(1r,2r,4s,5s)-1-(acetyloxy)-5-[(2s,4s,6s,8r,10s)-8-(acetyloxy)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methyl-2,5-bis[(3-methylbutanoyl)oxy]pentyl]-2-methyl-5-(propanoyloxy)hept-2-enedioate)