NP-MRD: Showing NP-Card for (1s,2s,3s,4r,7s,8e,10z,12s,13r,14s,16r,17s)-2,12,14-tris(acetyloxy)-9-[(butanoyloxy)methyl]-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-8,10-dien-16-yl octanoate (NP0287775)

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Record Information

Version

2.0

Created at

2022-09-09 17:09:16 UTC

Updated at

2022-09-09 17:09:16 UTC

NP-MRD ID

NP0287775

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,3s,4r,7s,8e,10z,12s,13r,14s,16r,17s)-2,12,14-tris(acetyloxy)-9-[(butanoyloxy)methyl]-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-8,10-dien-16-yl octanoate

Description

Briarein K belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. (1s,2s,3s,4r,7s,8e,10z,12s,13r,14s,16r,17s)-2,12,14-tris(acetyloxy)-9-[(butanoyloxy)methyl]-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-8,10-dien-16-yl octanoate is found in Briareum asbestinum. Based on a literature review very few articles have been published on Briarein K.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092219092D          

 52 54  0  0  1  0            999 V2000
    2.4390   -6.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535   -6.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680   -6.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824   -6.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2969   -6.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0114   -6.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7258   -6.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4403   -6.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4403   -7.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1548   -6.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8692   -6.6866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5837   -6.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2982   -6.6866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0127   -6.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0127   -5.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2982   -5.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7271   -5.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2982   -7.5116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9113   -6.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1187   -7.5978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4542   -6.8441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2747   -6.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6103   -6.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7596   -7.4254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7318   -8.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -8.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5677   -9.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1808  -10.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9654  -10.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5785  -10.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4070  -11.3666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3632  -10.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9763  -10.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7609  -10.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8533  -10.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0328  -10.0368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6972  -10.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767  -10.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3247  -11.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7052   -9.8972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9515   -9.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4197   -9.4847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6660   -9.1492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2482   -8.6778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4277   -8.5915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9428   -9.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5303   -9.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1223   -9.1727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5837   -7.9241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8692   -7.5116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4321   -8.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0447   -7.5404    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  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  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 44 49  1  0  0  0  0
 49 18  1  1  0  0  0
 49 50  1  0  0  0  0
 11 50  1  0  0  0  0
 50 51  1  1  0  0  0
 50 52  1  6  0  0  0
M  END

     RDKit          3D

108110  0  0  0  0  0  0  0  0999 V2000
    9.3531    0.2618   -1.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3395    1.2944   -1.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316    1.4176   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9057    1.8328    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1156    1.9906    2.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    2.9934    2.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9128    2.8582    1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1675    1.5575    1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4707    0.6558    2.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132    1.2905    0.4469 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423    0.0989    0.4336 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4864   -0.4846   -0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222   -0.3513   -1.7350 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9703    0.9344   -2.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9993    1.2813   -3.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152    2.6920   -3.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633    0.4472   -4.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495   -0.9984   -0.9870 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3750   -2.4724   -1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610   -0.8201   -1.9245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8897   -1.9683   -2.1360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150   -2.6079   -3.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295   -3.8632   -3.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175   -2.1113   -4.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555    0.3854   -1.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1175    0.4177   -1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0951   -0.6173   -1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2982   -0.5785   -1.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0162    0.6263   -1.7879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6166    0.9622   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5272    0.1592    0.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3440    2.2481   -0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7418    2.0475    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4328    3.3935    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0321   -1.6036   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0577   -1.9291    0.7930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8037   -2.7030    1.7797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880   -2.8314    2.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7050   -3.8511    3.5799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5197   -1.4479    3.0572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6687   -0.6588    3.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869   -1.0372    1.5794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6034    0.3065    1.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782   -1.2704    1.4016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5061   -2.6261    1.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009   -3.3532    2.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4566   -4.8043    2.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664   -2.7679    3.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571   -0.4020    0.3486 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9658    0.4816    0.8442 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0095    0.6533    2.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7835    1.8170    0.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7623   -0.2452   -1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1448    0.7769   -0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8752   -0.5015   -0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8813    0.9689   -2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8073    2.2747   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5341    2.1570   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7578    0.4176   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7084    1.0579    0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5225    2.7565    0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8383    2.2332    2.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7128    0.9413    2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7089    3.1245    3.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5478    4.0053    1.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    3.1943    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0856    3.5960    1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7661   -0.5766    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413   -1.5543   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984   -0.0156   -1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003   -0.9830   -2.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419    3.3698   -3.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653    2.8168   -4.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796    2.8778   -4.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919   -2.7769   -0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160   -3.1302   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525   -2.6683   -2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989   -0.5476   -2.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9478   -3.6309   -3.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8884   -4.2506   -4.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4366   -4.6449   -2.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295    1.3058   -1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4397    1.4652   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0213   -1.3854   -1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0278   -0.6630   -3.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7188    2.8756    0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4262    2.7840   -1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3009    1.4970   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7268    1.4949    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6873    4.1816    0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1455    3.3345    1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9748    3.6924   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8761   -2.3213   -0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4361   -2.7674    0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6392   -1.3020    3.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2433   -0.2297    2.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3114   -1.3671    4.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3369    0.1008    4.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421    0.7547    2.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995   -0.9196    2.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250   -5.2355    3.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908   -5.3971    1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652   -5.0111    1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9833    0.3795    0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561    1.4979    2.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954    1.0280    2.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5084   -0.1908    2.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098    2.4094    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 49 44  1  0
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 19 77  1  0
 49104  1  6
 44100  1  1
 47101  1  0
 47102  1  0
 47103  1  0
 43 99  1  0
 40 95  1  1
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 41 97  1  0
 41 98  1  0
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 28 84  1  0
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 32 86  1  0
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 33 88  1  0
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 26 83  1  0
 25 82  1  0
 20 78  1  6
 23 79  1  0
 23 80  1  0
 23 81  1  0
 51105  1  0
 51106  1  0
 51107  1  0
 52108  1  0
M  END


  Mrv1652309092219092D          

 52 54  0  0  1  0            999 V2000
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    3.1535   -6.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680   -6.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824   -6.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2969   -6.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0114   -6.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7258   -6.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4403   -6.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4403   -7.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1548   -6.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8692   -6.6866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5837   -6.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2982   -6.6866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0127   -6.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0127   -5.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2982   -5.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7271   -5.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2982   -7.5116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9113   -6.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1187   -7.5978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4542   -6.8441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2747   -6.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6103   -6.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7596   -7.4254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7318   -8.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -8.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5677   -9.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1808  -10.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9654  -10.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5785  -10.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4070  -11.3666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3632  -10.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9763  -10.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7609  -10.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8533  -10.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0328  -10.0368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6972  -10.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767  -10.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3247  -11.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7052   -9.8972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9515   -9.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4197   -9.4847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6660   -9.1492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2482   -8.6778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4277   -8.5915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9428   -9.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5303   -9.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1223   -9.1727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5837   -7.9241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8692   -7.5116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4321   -8.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0447   -7.5404    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  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  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 44 49  1  0  0  0  0
 49 18  1  1  0  0  0
 49 50  1  0  0  0  0
 11 50  1  0  0  0  0
 50 51  1  1  0  0  0
 50 52  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0287775

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@@H]([C@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3\C=C(\COC(=O)CCC)/C=C\[C@@H]2OC(C)=O)[C@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C38H56O14/c1-9-11-12-13-14-16-32(43)51-29-20-28(49-24(5)40)36(7)27(48-23(4)39)18-17-26(21-47-31(42)15-10-2)19-30-38(46,22(3)35(44)52-30)34(50-25(6)41)33(36)37(29,8)45/h17-19,22,27-30,33-34,45-46H,9-16,20-21H2,1-8H3/b18-17-,26-19+/t22-,27-,28-,29+,30-,33+,34-,36-,37+,38-/m0/s1

> <INCHI_KEY>
CUQZHFSCFHEOFS-VKCYLKOISA-N

> <FORMULA>
C38H56O14

> <MOLECULAR_WEIGHT>
736.852

> <EXACT_MASS>
736.367006483

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
78.09505703771404

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,16R,17S)-2,12,14-tris(acetyloxy)-9-[(butanoyloxy)methyl]-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadeca-8,10-dien-16-yl octanoate

> <JCHEM_LOGP>
3.2836011189999983

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.717194401300482

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.33521951220047

> <JCHEM_PKA_STRONGEST_BASIC>
-3.371249469705039

> <JCHEM_POLAR_SURFACE_AREA>
198.26

> <JCHEM_REFRACTIVITY>
184.21050000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,16R,17S)-2,12,14-tris(acetyloxy)-9-[(butanoyloxy)methyl]-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadeca-8,10-dien-16-yl octanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       4.553 -11.712   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.886 -12.482   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.220 -11.712   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.554 -12.482   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.888 -11.712   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.221 -12.482   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.555 -11.712   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.889 -12.482   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.889 -14.022   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      15.222 -11.712   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      16.556 -12.482   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.890 -11.712   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.223 -12.482   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      20.557 -11.712   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      20.557 -10.172   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.223  -9.402   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      21.891  -9.402   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      19.223 -14.022   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.368 -12.991   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.755 -14.183   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      21.381 -12.776   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      22.913 -12.615   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.539 -11.208   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      23.818 -13.861   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      21.899 -15.213   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.219 -16.719   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.593 -18.126   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.738 -19.157   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      24.202 -18.681   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      25.347 -19.711   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      25.026 -21.218   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      26.811 -19.235   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.956 -20.266   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.420 -19.790   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.259 -18.896   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.728 -18.735   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      18.101 -20.142   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      16.570 -19.981   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      15.539 -21.126   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      16.250 -18.475   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.843 -17.848   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.583 -17.705   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      16.177 -17.078   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      17.263 -16.198   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      15.732 -16.038   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      14.826 -17.283   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.056 -18.617   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      13.295 -17.122   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      17.890 -14.792   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.556 -14.022   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      15.740 -15.328   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      15.017 -14.075   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   50                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   20   49                                             
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   27   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   36   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   44   18   50                                                  
CONECT   50   49   11   51   52                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₆O₁₄

Average Mass

736.8520 Da

Monoisotopic Mass

736.36701 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@@H]([C@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3\C=C(\COC(=O)CCC)/C=C\[C@@H]2OC(C)=O)[C@]1(C)O

InChI Identifier

InChI=1S/C38H56O14/c1-9-11-12-13-14-16-32(43)51-29-20-28(49-24(5)40)36(7)27(48-23(4)39)18-17-26(21-47-31(42)15-10-2)19-30-38(46,22(3)35(44)52-30)34(50-25(6)41)33(36)37(29,8)45/h17-19,22,27-30,33-34,45-46H,9-16,20-21H2,1-8H3/b18-17-,26-19+/t22-,27-,28-,29+,30-,33+,34-,36-,37+,38-/m0/s1

InChI Key

CUQZHFSCFHEOFS-VKCYLKOISA-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

Species Name	Source	Reference
Briareum asbestinum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Briarane diterpenoid
Hexacarboxylic acid or derivatives
Diterpenoid
Diterpene lactone
Fatty acid ester
Fatty acyl
Gamma butyrolactone
Cyclitol or derivatives
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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

101712956

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,3s,4r,7s,8e,10z,12s,13r,14s,16r,17s)-2,12,14-tris(acetyloxy)-9-[(butanoyloxy)methyl]-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-8,10-dien-16-yl octanoate (NP0287775)

MOL for NP0287775 ((1s,2s,3s,4r,7s,8e,10z,12s,13r,14s,16r,17s)-2,12,14-tris(acetyloxy)-9-[(butanoyloxy)methyl]-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-8,10-dien-16-yl octanoate)

3D MOL for NP0287775 ((1s,2s,3s,4r,7s,8e,10z,12s,13r,14s,16r,17s)-2,12,14-tris(acetyloxy)-9-[(butanoyloxy)methyl]-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-8,10-dien-16-yl octanoate)

3D SDF for NP0287775 ((1s,2s,3s,4r,7s,8e,10z,12s,13r,14s,16r,17s)-2,12,14-tris(acetyloxy)-9-[(butanoyloxy)methyl]-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-8,10-dien-16-yl octanoate)

3D-SDF for NP0287775 ((1s,2s,3s,4r,7s,8e,10z,12s,13r,14s,16r,17s)-2,12,14-tris(acetyloxy)-9-[(butanoyloxy)methyl]-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-8,10-dien-16-yl octanoate)

PDB for NP0287775 ((1s,2s,3s,4r,7s,8e,10z,12s,13r,14s,16r,17s)-2,12,14-tris(acetyloxy)-9-[(butanoyloxy)methyl]-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-8,10-dien-16-yl octanoate)

3D PDB for NP0287775 ((1s,2s,3s,4r,7s,8e,10z,12s,13r,14s,16r,17s)-2,12,14-tris(acetyloxy)-9-[(butanoyloxy)methyl]-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-8,10-dien-16-yl octanoate)

SMILES for NP0287775 ((1s,2s,3s,4r,7s,8e,10z,12s,13r,14s,16r,17s)-2,12,14-tris(acetyloxy)-9-[(butanoyloxy)methyl]-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-8,10-dien-16-yl octanoate)

INCHI for NP0287775 ((1s,2s,3s,4r,7s,8e,10z,12s,13r,14s,16r,17s)-2,12,14-tris(acetyloxy)-9-[(butanoyloxy)methyl]-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-8,10-dien-16-yl octanoate)

Structure for NP0287775 ((1s,2s,3s,4r,7s,8e,10z,12s,13r,14s,16r,17s)-2,12,14-tris(acetyloxy)-9-[(butanoyloxy)methyl]-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-8,10-dien-16-yl octanoate)

3D Structure for NP0287775 ((1s,2s,3s,4r,7s,8e,10z,12s,13r,14s,16r,17s)-2,12,14-tris(acetyloxy)-9-[(butanoyloxy)methyl]-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-8,10-dien-16-yl octanoate)