NP-MRD: Showing NP-Card for (+)-Esulatin C (NP0083091)

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Record Information

Version

2.0

Created at

2022-04-29 04:07:41 UTC

Updated at

2022-04-29 04:07:41 UTC

NP-MRD ID

NP0083091

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Esulatin C

Description

(1R,2R,4R,5R,6S,7R,9S,10S,11R,13S,15S)-2,4,5,7,10,11-hexakis(acetyloxy)-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0²,⁶]Hexadecan-9-yl 2-methylpropanoate belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group. (+)-Esulatin C is found in Euphorbia esula. Based on a literature review very few articles have been published on (1R,2R,4R,5R,6S,7R,9S,10S,11R,13S,15S)-2,4,5,7,10,11-hexakis(acetyloxy)-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0²,⁶]Hexadecan-9-yl 2-methylpropanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206072D          

 53 55  0  0  1  0            999 V2000
    0.4148   -1.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617   -0.3058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5932   -0.5415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1238   -1.1732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3994   -1.9983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1744   -2.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867   -3.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896   -3.1157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5502   -2.9940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2072   -2.6093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6235   -1.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4202   -1.0549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6139   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771    0.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934    0.2053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1321    1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068   -2.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077   -1.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7757   -3.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423   -3.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2597   -4.1919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1109   -4.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3009   -3.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8573   -4.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6080   -5.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630   -4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836   -3.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405   -4.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033   -3.7724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346   -5.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914   -5.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718   -5.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241   -1.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549   -2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4797   -2.6593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2610   -3.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886   -0.8638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8306   -0.0408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0300    0.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205    0.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    0.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2242    1.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4583    0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885   -1.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167   -0.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3451   -0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166   -1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962    0.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143    0.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172    1.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6293    0.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854    0.5099    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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  1  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  6  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 10 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  9 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  8 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  5 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
  4 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  3 39  1  0  0  0  0
 38 40  1  6  0  0  0
 38 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 37 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
  3 49  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
  2 53  1  1  0  0  0
M  END

     RDKit          3D

103105  0  0  0  0  0  0  0  0999 V2000
   -0.2774    0.3922    1.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721    0.6209    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304    0.3970   -0.0036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5120    1.5362    0.4248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1120    2.4188   -0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933    2.2404   -1.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9061    3.5901    0.0154 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0957    3.1701    0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3760    4.3911   -1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414   -0.8341    0.4537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7017   -0.5111    1.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0533   -0.8105    2.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3803   -0.4242    2.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561   -1.4132    3.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874   -1.8347   -0.6058 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4569   -2.8919    0.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7665   -3.2353   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4172   -4.3379    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3449   -2.5672   -1.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6681   -2.4180   -1.3929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4764   -1.6070   -2.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1046   -3.8067   -1.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864   -2.5183   -0.7215 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5565   -1.5793   -1.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8051   -2.0115   -0.5682 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4935   -2.3862   -1.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5577   -3.3046    0.0726 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9537   -3.4233    1.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4351   -3.7360   -0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -4.7649   -1.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4845   -0.8928    0.1246 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7038   -0.9777    1.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4532   -1.8372    2.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5783   -1.7958    3.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700   -2.7105    1.5912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8760   -0.7827   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4118    0.5744   -0.3224 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4981    0.6167    0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0812    0.9924   -1.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    2.2470   -1.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3980    2.7995   -2.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485    3.0062   -0.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035    1.3887   -0.0291 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1141    2.1051    1.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0075    3.3800    1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288    3.8309    2.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767    4.1856    0.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231    0.4521   -0.3830 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7649    1.0745   -0.2285 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2698    1.4285   -1.5413 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1604    2.7119   -2.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    2.9541   -3.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064    3.6485   -1.2425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722    0.0781    2.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6822    0.5505    2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820    0.4708   -1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099    4.2637    0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3591    2.1290    0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8050    3.3164    1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9088    3.8970    0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7191    4.1337   -2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8875   -1.3120    1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5676    0.6182    2.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1984   -1.0432    2.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4265   -0.5012    3.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5213   -1.4226   -1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0202   -5.2887    0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5022   -4.2946    0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2555   -4.2596    1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3526   -0.9800   -2.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5335   -0.9954   -2.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3179   -2.2714   -3.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205   -3.6779   -2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708   -4.1581   -2.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1813   -4.5177   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843   -2.4770    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3802   -4.0522   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6432   -4.0407    2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282   -4.0831    1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790   -2.5389    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8209   -1.1316    4.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6189   -1.5028    4.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738   -2.8541    4.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663   -0.8027   -1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978   -1.6270   -0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7005   -0.4490    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2722    1.1749    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4787    0.9886    0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2955    3.3768   -2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7380    3.5406   -3.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7443    1.9924   -3.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626    2.1699   -0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696    3.5771    3.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704    4.9195    2.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7339    3.3439    3.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972    0.2731   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509    2.1386    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8368    2.0371   -3.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461    3.7372   -3.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634    3.2172   -4.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  9  1  0
  7  5  1  0
  5  6  2  0
  5  4  1  0
  4  3  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 15 20  1  0
 20 21  1  6
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 25 31  1  0
 31 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  6
 39 40  1  0
 40 41  1  0
 40 42  2  0
 37 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 43 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
 49  2  1  0
  2  1  2  3
 31 32  1  1
 32 33  1  0
 33 34  1  0
 33 35  2  0
  2  3  1  0
 29 23  1  0
 48 31  1  0
  8 58  1  0
  8 59  1  0
  8 60  1  0
  7 57  1  1
  9 61  1  0
  9 62  1  0
  9 63  1  0
  3 56  1  6
 10 64  1  1
 13 65  1  0
 13 66  1  0
 13 67  1  0
 15 68  1  6
 18 69  1  0
 18 70  1  0
 18 71  1  0
 21 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  0
 22 76  1  0
 22 77  1  0
 23 78  1  1
 26 79  1  0
 27 80  1  1
 28 81  1  0
 28 82  1  0
 28 83  1  0
 36 87  1  0
 36 88  1  0
 38 89  1  0
 38 90  1  0
 38 91  1  0
 41 92  1  0
 41 93  1  0
 41 94  1  0
 43 95  1  6
 46 96  1  0
 46 97  1  0
 46 98  1  0
 48 99  1  6
 49100  1  1
 52101  1  0
 52102  1  0
 52103  1  0
  1 54  1  0
  1 55  1  0
 34 84  1  0
 34 85  1  0
 34 86  1  0
M  END


  Mrv1652304292206072D          

 53 55  0  0  1  0            999 V2000
    0.4148   -1.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617   -0.3058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5932   -0.5415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1238   -1.1732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3994   -1.9983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1744   -2.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867   -3.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896   -3.1157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5502   -2.9940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2072   -2.6093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6235   -1.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4202   -1.0549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6139   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771    0.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934    0.2053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1321    1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068   -2.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077   -1.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7757   -3.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423   -3.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2597   -4.1919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1109   -4.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3009   -3.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8573   -4.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6080   -5.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630   -4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836   -3.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405   -4.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033   -3.7724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346   -5.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914   -5.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718   -5.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241   -1.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549   -2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4797   -2.6593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2610   -3.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886   -0.8638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8306   -0.0408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0300    0.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205    0.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    0.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2242    1.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4583    0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885   -1.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167   -0.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3451   -0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166   -1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962    0.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143    0.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172    1.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6293    0.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854    0.5099    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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  1  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  6  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 10 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  9 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  8 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  5 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
  4 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  3 39  1  0  0  0  0
 38 40  1  6  0  0  0
 38 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 37 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
  3 49  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
  2 53  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0083091

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H50O17/c1-15(2)32(44)50-27-16(3)26(46-18(5)37)24-29(48-20(7)39)34(13,51-22(9)41)14-35(24,52-23(10)42)36(45)17(4)25(43)30(53-36)33(11,12)31(49-21(8)40)28(27)47-19(6)38/h15,17,24,26-31,45H,3,14H2,1-2,4-13H3/t17-,24-,26-,27-,28+,29+,30+,31-,34+,35+,36+/m0/s1

> <INCHI_KEY>
YOZBARIOMMBYNL-FVTYOLKWSA-N

> <FORMULA>
C36H50O17

> <MOLECULAR_WEIGHT>
754.779

> <EXACT_MASS>
754.30480015

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
74.23791146270744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4R,5R,6S,7R,9S,10S,11R,13S,15S)-2,4,5,7,10,11-hexakis(acetyloxy)-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0^{2,6}]hexadecan-9-yl 2-methylpropanoate

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
1.8051989336666674

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.623619616362927

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.578432514725513

> <JCHEM_PKA_STRONGEST_BASIC>
-4.43260018067936

> <JCHEM_POLAR_SURFACE_AREA>
230.62999999999997

> <JCHEM_REFRACTIVITY>
173.80960000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4R,5R,6S,7R,9S,10S,11R,13S,15S)-2,4,5,7,10,11-hexakis(acetyloxy)-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0^{2,6}]hexadecan-9-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0       0.774  -1.995   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.422  -0.571   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.974  -1.011   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.965  -2.190   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.479  -3.730   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.059  -5.243   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.202  -6.276   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.594  -5.816   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.027  -5.589   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.387  -4.871   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.164  -3.514   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.784  -1.969   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.146  -0.443   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.571   0.142   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.174   0.383   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.247   1.922   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.439  -4.377   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.628  -3.035   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.448  -5.987   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.012  -7.464   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.485  -7.825   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.074  -8.580   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.562  -7.057   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.600  -8.194   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.135  -9.662   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.104  -7.863   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.769  -7.346   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.182  -7.959   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.419  -7.042   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.358  -9.489   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.771 -10.102   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.121 -10.406   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.018  -3.690   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.823  -5.004   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.362  -4.964   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.087  -6.357   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.392  -1.612   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.284  -0.076   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.789   0.296   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.797   0.208   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.825   1.366   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.344   1.618   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.885   3.060   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.322   0.428   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.699  -2.428   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       8.058  -1.704   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       8.111  -0.165   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       9.364  -2.519   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.420   0.426   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.387   1.624   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.832   3.061   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       4.908   1.386   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       1.653   0.952   0.000  0.00  0.00           O+0
CONECT    1    2   12                                                       
CONECT    2    1    3   15   53                                             
CONECT    3    2    4   39   49                                             
CONECT    4    3    5   37                                                  
CONECT    5    4    6   33                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   27                                                  
CONECT    9    8   10   23                                                  
CONECT   10    9   11   19                                                  
CONECT   11   10   12   17   18                                             
CONECT   12   11    1   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    2   16                                                  
CONECT   16   15                                                            
CONECT   17   11                                                            
CONECT   18   11                                                            
CONECT   19   10   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    9   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27    8   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33    5   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37    4   38   45                                                  
CONECT   38   37   39   40   41                                             
CONECT   39   38    3                                                       
CONECT   40   38                                                            
CONECT   41   38   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   37   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49    3   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53    2                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,4R,5R,6S,7R,9S,10S,11R,13S,15S)-2,4,5,7,10,11-Hexakis(acetyloxy)-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0,]hexadecan-9-yl 2-methylpropanoic acid	Generator

Chemical Formula

C₃₆H₅₀O₁₇

Average Mass

754.7790 Da

Monoisotopic Mass

754.30480 Da

IUPAC Name

(1R,2R,4R,5R,6S,7R,9S,10S,11R,13S,15S)-2,4,5,7,10,11-hexakis(acetyloxy)-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0^{2,6}]hexadecan-9-yl 2-methylpropanoate

Traditional Name

(1R,2R,4R,5R,6S,7R,9S,10S,11R,13S,15S)-2,4,5,7,10,11-hexakis(acetyloxy)-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0^{2,6}]hexadecan-9-yl 2-methylpropanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C36H50O17/c1-15(2)32(44)50-27-16(3)26(46-18(5)37)24-29(48-20(7)39)34(13,51-22(9)41)14-35(24,52-23(10)42)36(45)17(4)25(43)30(53-36)33(11,12)31(49-21(8)40)28(27)47-19(6)38/h15,17,24,26-31,45H,3,14H2,1-2,4-13H3/t17-,24-,26-,27-,28+,29+,30+,31-,34+,35+,36+/m0/s1

InChI Key

YOZBARIOMMBYNL-FVTYOLKWSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Euphorbia esula	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dihydrofurans

Sub Class

Furanones

Direct Parent

Furanones

Alternative Parents

Substituents

3-furanone
Cyclitol or derivatives
Tetrahydrofuran
Ketone
Hemiacetal
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
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
logP	2.01	ALOGPS
logP	1.81	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	10.58	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	230.63 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	173.81 m³·mol⁻¹	ChemAxon
Polarizability	74.24 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

163106763

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Esulatin C (NP0083091)

MOL for NP0083091 ((+)-Esulatin C)

3D MOL for NP0083091 ((+)-Esulatin C)

3D SDF for NP0083091 ((+)-Esulatin C)

3D-SDF for NP0083091 ((+)-Esulatin C)

PDB for NP0083091 ((+)-Esulatin C)

3D PDB for NP0083091 ((+)-Esulatin C)

SMILES for NP0083091 ((+)-Esulatin C)

INCHI for NP0083091 ((+)-Esulatin C)

Structure for NP0083091 ((+)-Esulatin C)

3D Structure for NP0083091 ((+)-Esulatin C)