NP-MRD: Showing NP-Card for leiocarposide (NP0036471)

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Record Information

Version

2.0

Created at

2021-06-20 19:38:10 UTC

Updated at

2021-06-30 00:08:08 UTC

NP-MRD ID

NP0036471

Secondary Accession Numbers

None

Natural Product Identification

Common Name

leiocarposide

Provided By

JEOL Database JEOL Logo

Description

leiocarposide is found in Solidago decurrens and Solidago virgaurea . leiocarposide was first documented in 2012 (Shiraiwa, K., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121383D          

 77 80  0  0  0  0            999 V2000
    3.0720    1.1916    2.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079    0.5054    0.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1885   -0.6513    1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452   -1.7729    1.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090   -1.7750    2.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0200   -1.8206    1.1303 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0528   -3.1339    0.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0434   -3.2653   -0.4758 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9112   -4.6708   -1.0788 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9088   -4.8969   -2.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4515   -3.0303    0.0967 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4700   -3.0449   -0.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5024   -1.6640    0.7792 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7658   -1.4922    1.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3747   -1.4993    1.7959 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4198   -0.1554    2.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951   -2.9403    1.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7049   -3.0234    1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645   -1.9298    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002   -2.0169    0.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016   -0.7448    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    0.3845   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    0.3274   -1.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1577    1.4260    0.5590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682    2.5988    0.0166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7494    2.8464    0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858    3.2576    2.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500    3.5141    2.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0957    3.3678    2.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1767    2.9532    0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125    2.6704    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1479    2.2886   -1.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282    0.8555   -1.2355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5054    0.3705   -0.7918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680   -1.0664   -0.7989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9353   -1.4568   -0.2241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9843   -0.7964   -0.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3706   -1.6194   -2.2179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2542   -3.0484   -2.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0993   -1.0470   -2.8490 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0471   -1.4369   -4.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409    0.4752   -2.7208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8071    0.9244   -3.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121    2.2071    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1264    1.2663    2.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8329    0.7134    2.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8129   -1.0755    0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8494   -2.5389   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083   -5.4369   -0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9218   -4.7903   -1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6937   -5.7508   -2.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7060   -3.8088    0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2450   -3.7805   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4552   -0.8618    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4344   -1.7658    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5386   -2.1621    2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3540   -0.0159    2.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298   -3.7922    2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1433   -3.9445    1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152   -2.9355    0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143    3.4414    0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310    2.5433   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197    3.3834    2.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7836    3.8355    3.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0032    3.5780    2.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1473    2.8434    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388    0.4000   -0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001   -1.4677   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1055   -2.5364   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0090   -1.1365    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7258    0.1454   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2300   -1.3734   -2.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0629   -3.2986   -3.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119   -1.5001   -2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3918   -0.8341   -4.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8375    0.9270   -3.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792    0.7037   -2.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0
 36 37  1  0  0  0  0
  9 10  1  0  0  0  0
 33 42  1  0  0  0  0
 42 40  1  0  0  0  0
 17 18  1  0  0  0  0
 40 38  1  0  0  0  0
 18 19  2  0  0  0  0
 38 35  1  0  0  0  0
 19 21  1  0  0  0  0
 35 34  1  0  0  0  0
 21  3  2  0  0  0  0
 34 33  1  0  0  0  0
  3  4  1  0  0  0  0
  4 17  2  0  0  0  0
 38 39  1  0  0  0  0
 21 22  1  0  0  0  0
 40 41  1  0  0  0  0
 22 24  1  0  0  0  0
 42 43  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  4  5  1  0  0  0  0
  3  2  1  0  0  0  0
  2  1  1  0  0  0  0
  6 15  1  0  0  0  0
 19 20  1  0  0  0  0
 15 13  1  0  0  0  0
 22 23  2  0  0  0  0
 13 11  1  0  0  0  0
 11  8  1  0  0  0  0
 31 26  1  0  0  0  0
  8  7  1  0  0  0  0
 26 27  2  0  0  0  0
  7  6  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 11 12  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 13 14  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  0  0  0  0
 35 36  1  0  0  0  0
  8  9  1  0  0  0  0
  6  5  1  0  0  0  0
 33 67  1  1  0  0  0
 38 72  1  6  0  0  0
 39 73  1  0  0  0  0
 40 74  1  1  0  0  0
 41 75  1  0  0  0  0
 42 76  1  6  0  0  0
 43 77  1  0  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
 35 68  1  1  0  0  0
 37 71  1  0  0  0  0
  6 47  1  6  0  0  0
 11 52  1  1  0  0  0
 12 53  1  0  0  0  0
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 14 55  1  0  0  0  0
 15 56  1  1  0  0  0
 16 57  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
  8 48  1  6  0  0  0
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 17 58  1  0  0  0  0
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  1 44  1  0  0  0  0
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 27 63  1  0  0  0  0
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 30 66  1  0  0  0  0
M  END

     RDKit          3D

 77 80  0  0  0  0  0  0  0  0999 V2000
    3.0720    1.1916    2.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079    0.5054    0.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1885   -0.6513    1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452   -1.7729    1.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090   -1.7750    2.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0200   -1.8206    1.1303 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0528   -3.1339    0.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0434   -3.2653   -0.4758 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9112   -4.6708   -1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9088   -4.8969   -2.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4515   -3.0303    0.0967 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4700   -3.0449   -0.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5024   -1.6640    0.7792 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7658   -1.4922    1.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3747   -1.4993    1.7959 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4198   -0.1554    2.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951   -2.9403    1.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7049   -3.0234    1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645   -1.9298    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002   -2.0169    0.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016   -0.7448    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    0.3845   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9843   -0.7964   -0.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0993   -1.0470   -2.8490 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0471   -1.4369   -4.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8071    0.9244   -3.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0090   -1.1365    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7258    0.1454   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0
 33 42  1  0
 42 40  1  0
 17 18  1  0
 40 38  1  0
 18 19  2  0
 38 35  1  0
 19 21  1  0
 35 34  1  0
 21  3  2  0
 34 33  1  0
  3  4  1  0
  4 17  2  0
 38 39  1  0
 21 22  1  0
 40 41  1  0
 22 24  1  0
 42 43  1  0
 24 25  1  0
 25 26  1  0
  4  5  1  0
  3  2  1  0
  2  1  1  0
  6 15  1  0
 19 20  1  0
 15 13  1  0
 22 23  2  0
 13 11  1  0
 11  8  1  0
 31 26  1  0
  8  7  1  0
 26 27  2  0
  7  6  1  0
 27 28  1  0
 28 29  2  0
 11 12  1  0
 29 30  1  0
 30 31  2  0
 13 14  1  0
 31 32  1  0
 33 32  1  0
 35 36  1  0
  8  9  1  0
  6  5  1  0
 33 67  1  1
 38 72  1  6
 39 73  1  0
 40 74  1  1
 41 75  1  0
 42 76  1  6
 43 77  1  0
 36 69  1  0
 36 70  1  0
 35 68  1  1
 37 71  1  0
  6 47  1  6
 11 52  1  1
 12 53  1  0
 13 54  1  6
 14 55  1  0
 15 56  1  1
 16 57  1  0
  9 49  1  0
  9 50  1  0
  8 48  1  6
 10 51  1  0
 17 58  1  0
 18 59  1  0
 25 61  1  0
 25 62  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
 20 60  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
M  END


  Mrv1652306202121383D          

 77 80  0  0  0  0            999 V2000
    3.0720    1.1916    2.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079    0.5054    0.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1885   -0.6513    1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452   -1.7729    1.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090   -1.7750    2.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0200   -1.8206    1.1303 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0528   -3.1339    0.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0434   -3.2653   -0.4758 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9112   -4.6708   -1.0788 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9088   -4.8969   -2.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4515   -3.0303    0.0967 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4700   -3.0449   -0.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5024   -1.6640    0.7792 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7658   -1.4922    1.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3747   -1.4993    1.7959 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4198   -0.1554    2.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951   -2.9403    1.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7049   -3.0234    1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645   -1.9298    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002   -2.0169    0.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016   -0.7448    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    0.3845   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    0.3274   -1.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1577    1.4260    0.5590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682    2.5988    0.0166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7494    2.8464    0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858    3.2576    2.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500    3.5141    2.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0957    3.3678    2.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1767    2.9532    0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125    2.6704    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1479    2.2886   -1.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282    0.8555   -1.2355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5054    0.3705   -0.7918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680   -1.0664   -0.7989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9353   -1.4568   -0.2241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9843   -0.7964   -0.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3706   -1.6194   -2.2179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2542   -3.0484   -2.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0993   -1.0470   -2.8490 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0471   -1.4369   -4.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409    0.4752   -2.7208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8071    0.9244   -3.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121    2.2071    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1264    1.2663    2.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8329    0.7134    2.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8129   -1.0755    0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8494   -2.5389   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083   -5.4369   -0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9218   -4.7903   -1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6937   -5.7508   -2.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7060   -3.8088    0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2450   -3.7805   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4552   -0.8618    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4344   -1.7658    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5386   -2.1621    2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3540   -0.0159    2.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298   -3.7922    2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1433   -3.9445    1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152   -2.9355    0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143    3.4414    0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310    2.5433   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197    3.3834    2.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7836    3.8355    3.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0032    3.5780    2.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1473    2.8434    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388    0.4000   -0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001   -1.4677   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1055   -2.5364   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0090   -1.1365    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7258    0.1454   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2300   -1.3734   -2.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0629   -3.2986   -3.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119   -1.5001   -2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3918   -0.8341   -4.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8375    0.9270   -3.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792    0.7037   -2.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0
 36 37  1  0  0  0  0
  9 10  1  0  0  0  0
 33 42  1  0  0  0  0
 42 40  1  0  0  0  0
 17 18  1  0  0  0  0
 40 38  1  0  0  0  0
 18 19  2  0  0  0  0
 38 35  1  0  0  0  0
 19 21  1  0  0  0  0
 35 34  1  0  0  0  0
 21  3  2  0  0  0  0
 34 33  1  0  0  0  0
  3  4  1  0  0  0  0
  4 17  2  0  0  0  0
 38 39  1  0  0  0  0
 21 22  1  0  0  0  0
 40 41  1  0  0  0  0
 22 24  1  0  0  0  0
 42 43  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  4  5  1  0  0  0  0
  3  2  1  0  0  0  0
  2  1  1  0  0  0  0
  6 15  1  0  0  0  0
 19 20  1  0  0  0  0
 15 13  1  0  0  0  0
 22 23  2  0  0  0  0
 13 11  1  0  0  0  0
 11  8  1  0  0  0  0
 31 26  1  0  0  0  0
  8  7  1  0  0  0  0
 26 27  2  0  0  0  0
  7  6  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 11 12  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 13 14  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  0  0  0  0
 35 36  1  0  0  0  0
  8  9  1  0  0  0  0
  6  5  1  0  0  0  0
 33 67  1  1  0  0  0
 38 72  1  6  0  0  0
 39 73  1  0  0  0  0
 40 74  1  1  0  0  0
 41 75  1  0  0  0  0
 42 76  1  6  0  0  0
 43 77  1  0  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
 35 68  1  1  0  0  0
 37 71  1  0  0  0  0
  6 47  1  6  0  0  0
 11 52  1  1  0  0  0
 12 53  1  0  0  0  0
 13 54  1  6  0  0  0
 14 55  1  0  0  0  0
 15 56  1  1  0  0  0
 16 57  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
  8 48  1  6  0  0  0
 10 51  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
 20 60  1  0  0  0  0
 27 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036471

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(OC([H])([H])[H])=C1C(=O)OC([H])([H])C1=C([H])C([H])=C([H])C([H])=C1O[C@@]1([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O16/c1-38-24-14(41-27-23(36)21(34)19(32)16(9-29)43-27)7-6-12(30)17(24)25(37)39-10-11-4-2-3-5-13(11)40-26-22(35)20(33)18(31)15(8-28)42-26/h2-7,15-16,18-23,26-36H,8-10H2,1H3/t15-,16+,18-,19+,20+,21-,22-,23+,26-,27+/m0/s1

> <INCHI_KEY>
WQQJTVODGXZMHF-CVWSUSMKSA-N

> <FORMULA>
C27H34O16

> <MOLECULAR_WEIGHT>
614.553

> <EXACT_MASS>
614.184685015

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
59.18439997910521

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 6-hydroxy-2-methoxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-1.25330752

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.90508210503536

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.125406914652359

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109235491589

> <JCHEM_POLAR_SURFACE_AREA>
254.51999999999992

> <JCHEM_REFRACTIVITY>
139.3906

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 6-hydroxy-2-methoxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 80  0  0  0  0  0  0  0  0999 V2000
    3.0720    1.1916    2.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079    0.5054    0.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1885   -0.6513    1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452   -1.7729    1.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090   -1.7750    2.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0200   -1.8206    1.1303 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0528   -3.1339    0.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0434   -3.2653   -0.4758 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9112   -4.6708   -1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9088   -4.8969   -2.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4515   -3.0303    0.0967 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4700   -3.0449   -0.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5024   -1.6640    0.7792 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7658   -1.4922    1.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3747   -1.4993    1.7959 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4198   -0.1554    2.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951   -2.9403    1.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7049   -3.0234    1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645   -1.9298    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002   -2.0169    0.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016   -0.7448    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    0.3845   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    0.3274   -1.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1577    1.4260    0.5590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682    2.5988    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7494    2.8464    0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858    3.2576    2.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500    3.5141    2.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0957    3.3678    2.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1767    2.9532    0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125    2.6704    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1479    2.2886   -1.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282    0.8555   -1.2355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5054    0.3705   -0.7918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680   -1.0664   -0.7989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9353   -1.4568   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9843   -0.7964   -0.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3706   -1.6194   -2.2179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2542   -3.0484   -2.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0993   -1.0470   -2.8490 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0471   -1.4369   -4.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409    0.4752   -2.7208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8071    0.9244   -3.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121    2.2071    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1264    1.2663    2.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8329    0.7134    2.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8129   -1.0755    0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8494   -2.5389   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083   -5.4369   -0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9218   -4.7903   -1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6937   -5.7508   -2.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7060   -3.8088    0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2450   -3.7805   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4552   -0.8618    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4344   -1.7658    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5386   -2.1621    2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3540   -0.0159    2.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298   -3.7922    2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1433   -3.9445    1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152   -2.9355    0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143    3.4414    0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310    2.5433   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197    3.3834    2.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7836    3.8355    3.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0032    3.5780    2.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1473    2.8434    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388    0.4000   -0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001   -1.4677   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1055   -2.5364   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0090   -1.1365    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7258    0.1454   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2300   -1.3734   -2.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0629   -3.2986   -3.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119   -1.5001   -2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3918   -0.8341   -4.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8375    0.9270   -3.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792    0.7037   -2.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 36 37  1  0
  9 10  1  0
 33 42  1  0
 42 40  1  0
 17 18  1  0
 40 38  1  0
 18 19  2  0
 38 35  1  0
 19 21  1  0
 35 34  1  0
 21  3  2  0
 34 33  1  0
  3  4  1  0
  4 17  2  0
 38 39  1  0
 21 22  1  0
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 22 24  1  0
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 24 25  1  0
 25 26  1  0
  4  5  1  0
  3  2  1  0
  2  1  1  0
  6 15  1  0
 19 20  1  0
 15 13  1  0
 22 23  2  0
 13 11  1  0
 11  8  1  0
 31 26  1  0
  8  7  1  0
 26 27  2  0
  7  6  1  0
 27 28  1  0
 28 29  2  0
 11 12  1  0
 29 30  1  0
 30 31  2  0
 13 14  1  0
 31 32  1  0
 33 32  1  0
 35 36  1  0
  8  9  1  0
  6  5  1  0
 33 67  1  1
 38 72  1  6
 39 73  1  0
 40 74  1  1
 41 75  1  0
 42 76  1  6
 43 77  1  0
 36 69  1  0
 36 70  1  0
 35 68  1  1
 37 71  1  0
  6 47  1  6
 11 52  1  1
 12 53  1  0
 13 54  1  6
 14 55  1  0
 15 56  1  1
 16 57  1  0
  9 49  1  0
  9 50  1  0
  8 48  1  6
 10 51  1  0
 17 58  1  0
 18 59  1  0
 25 61  1  0
 25 62  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
 20 60  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.072   1.192   2.081  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.908   0.505   0.836  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.188  -0.651   1.002  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.745  -1.773   1.629  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.009  -1.775   2.157  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.020  -1.821   1.130  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.053  -3.134   0.547  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.043  -3.265  -0.476  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.911  -4.671  -1.079  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.909  -4.897  -2.071  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.452  -3.030   0.097  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.470  -3.045  -0.911  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.502  -1.664   0.779  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.766  -1.492   1.444  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.375  -1.499   1.796  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.420  -0.155   2.304  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.995  -2.940   1.788  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.705  -3.023   1.263  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.165  -1.930   0.587  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.100  -2.017   0.071  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.902  -0.745   0.456  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.325   0.385  -0.288  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.005   0.327  -1.462  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.158   1.426   0.559  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.468   2.599   0.017  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.749   2.846   0.769  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.686   3.258   2.112  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.850   3.514   2.839  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.096   3.368   2.234  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.177   2.953   0.906  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.013   2.670   0.187  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.148   2.289  -1.123  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.228   0.856  -1.236  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.505   0.371  -0.792  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.568  -1.066  -0.799  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.935  -1.457  -0.224  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.984  -0.796  -0.934  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.371  -1.619  -2.218  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.254  -3.048  -2.189  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.099  -1.047  -2.849  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.047  -1.437  -4.232  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.041   0.475  -2.721  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.807   0.924  -3.303  0.00  0.00           O+0
HETATM   44  H   UNK     0       3.412   2.207   1.856  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.126   1.266   2.630  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.833   0.713   2.703  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.813  -1.075   0.351  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.849  -2.539  -1.277  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.008  -5.437  -0.302  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.922  -4.790  -1.534  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.694  -5.751  -2.492  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.706  -3.809   0.827  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.245  -3.781  -1.524  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.455  -0.862   0.031  0.00  0.00           H+0
HETATM   55  H   UNK     0       9.434  -1.766   0.782  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.539  -2.162   2.655  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.354  -0.016   2.561  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.430  -3.792   2.305  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.143  -3.945   1.390  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.415  -2.936   0.147  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.214   3.441   0.179  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.631   2.543  -1.065  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.720   3.383   2.597  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.784   3.836   3.875  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.003   3.578   2.794  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.147   2.843   0.430  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.439   0.400  -0.627  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.800  -1.468  -0.126  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.106  -2.536  -0.267  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.009  -1.137   0.821  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.726   0.145  -0.960  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.230  -1.373  -2.854  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.063  -3.299  -3.116  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.212  -1.500  -2.391  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.392  -0.834  -4.642  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.837   0.927  -3.324  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.079   0.704  -2.678  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    3    1                                                       
CONECT    3   21    4    2                                                  
CONECT    4    3   17    5                                                  
CONECT    5    4    6                                                       
CONECT    6   15    7    5   47                                             
CONECT    7    8    6                                                       
CONECT    8   11    7    9   48                                             
CONECT    9   10    8   49   50                                             
CONECT   10    9   51                                                       
CONECT   11   13    8   12   52                                             
CONECT   12   11   53                                                       
CONECT   13   15   11   14   54                                             
CONECT   14   13   55                                                       
CONECT   15   16    6   13   56                                             
CONECT   16   15   57                                                       
CONECT   17   18    4   58                                                  
CONECT   18   17   19   59                                                  
CONECT   19   18   21   20                                                  
CONECT   20   19   60                                                       
CONECT   21   19    3   22                                                  
CONECT   22   21   24   23                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   61   62                                             
CONECT   26   25   31   27                                                  
CONECT   27   26   28   63                                                  
CONECT   28   27   29   64                                                  
CONECT   29   28   30   65                                                  
CONECT   30   29   31   66                                                  
CONECT   31   26   30   32                                                  
CONECT   32   31   33                                                       
CONECT   33   42   34   32   67                                             
CONECT   34   35   33                                                       
CONECT   35   38   34   36   68                                             
CONECT   36   37   35   69   70                                             
CONECT   37   36   71                                                       
CONECT   38   40   35   39   72                                             
CONECT   39   38   73                                                       
CONECT   40   42   38   41   74                                             
CONECT   41   40   75                                                       
CONECT   42   33   40   43   76                                             
CONECT   43   42   77                                                       
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    6                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   20                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   29                                                            
CONECT   66   30                                                            
CONECT   67   33                                                            
CONECT   68   35                                                            
CONECT   69   36                                                            
CONECT   70   36                                                            
CONECT   71   37                                                            
CONECT   72   38                                                            
CONECT   73   39                                                            
CONECT   74   40                                                            
CONECT   75   41                                                            
CONECT   76   42                                                            
CONECT   77   43                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  160    0
END

RDKit          3D

77 80  0  0  0  0  0  0  0  0999 V2000
    3.0720    1.1916    2.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079    0.5054    0.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1885   -0.6513    1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452   -1.7729    1.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090   -1.7750    2.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0200   -1.8206    1.1303 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0528   -3.1339    0.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0434   -3.2653   -0.4758 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9112   -4.6708   -1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9088   -4.8969   -2.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4515   -3.0303    0.0967 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4700   -3.0449   -0.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5024   -1.6640    0.7792 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7658   -1.4922    1.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3747   -1.4993    1.7959 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4198   -0.1554    2.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951   -2.9403    1.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7049   -3.0234    1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645   -1.9298    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002   -2.0169    0.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016   -0.7448    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    0.3845   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    0.3274   -1.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1577    1.4260    0.5590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682    2.5988    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7494    2.8464    0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858    3.2576    2.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500    3.5141    2.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0957    3.3678    2.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1767    2.9532    0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125    2.6704    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1479    2.2886   -1.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282    0.8555   -1.2355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5054    0.3705   -0.7918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680   -1.0664   -0.7989 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.9843   -0.7964   -0.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₄O₁₆

Average Mass

614.5530 Da

Monoisotopic Mass

614.18469 Da

IUPAC Name

(2-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 6-hydroxy-2-methoxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

Traditional Name

(2-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 6-hydroxy-2-methoxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(OC([H])([H])[H])=C1C(=O)OC([H])([H])C1=C([H])C([H])=C([H])C([H])=C1O[C@@]1([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C27H34O16/c1-38-24-14(41-27-23(36)21(34)19(32)16(9-29)43-27)7-6-12(30)17(24)25(37)39-10-11-4-2-3-5-13(11)40-26-22(35)20(33)18(31)15(8-28)42-26/h2-7,15-16,18-23,26-36H,8-10H2,1H3/t15-,16+,18-,19+,20+,21-,22-,23+,26-,27+/m0/s1

InChI Key

WQQJTVODGXZMHF-CVWSUSMKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Solidago decurrens	JEOL database	Shiraiwa, K., et al, J. Nat. Prod. 75, 88 (2012)
Solidago virgaurea	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.83	ALOGPS
logP	-1.3	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	10.13	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	254.52 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	139.39 m³·mol⁻¹	ChemAxon
Polarizability	59.18 Å³	ChemAxon
Number of Rings	4	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

Not Available

References

General References

Shiraiwa, K., et al. (2012). Shiraiwa, K., et al, J. Nat. Prod. 75, 88 (2012). J. Nat. Prod..

Showing NP-Card for leiocarposide (NP0036471)

MOL for NP0036471 (leiocarposide)

3D MOL for NP0036471 (leiocarposide)

3D SDF for NP0036471 (leiocarposide)

3D-SDF for NP0036471 (leiocarposide)

PDB for NP0036471 (leiocarposide)

3D PDB for NP0036471 (leiocarposide)

SMILES for NP0036471 (leiocarposide)

INCHI for NP0036471 (leiocarposide)

Structure for NP0036471 (leiocarposide)

3D Structure for NP0036471 (leiocarposide)