NP-MRD: Showing NP-Card for (+)-Leandreanin A (NP0079977)

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Record Information

Version

2.0

Created at

2022-04-29 01:02:11 UTC

Updated at

2022-04-29 01:02:11 UTC

NP-MRD ID

NP0079977

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Leandreanin A

Description

Methyl 2-[(1R,2R,3S,4S,5R,6S,7R,8R,10R,12R,13R,15R,16R)-2,4,13-tris(acetyloxy)-15-(furan-3-carbonyl)-3-hydroxy-16-(2-methoxy-2-oxoethyl)-5,7,10,15-tetramethyl-9,11,17-trioxahexacyclo[8.6.1.1⁵,⁸.0¹,¹².0³,⁸.0⁷,¹²]Octadecan-6-yl]acetate belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. (+)-Leandreanin A is found in Neobeguea leandreana. Based on a literature review very few articles have been published on methyl 2-[(1R,2R,3S,4S,5R,6S,7R,8R,10R,12R,13R,15R,16R)-2,4,13-tris(acetyloxy)-15-(furan-3-carbonyl)-3-hydroxy-16-(2-methoxy-2-oxoethyl)-5,7,10,15-tetramethyl-9,11,17-trioxahexacyclo[8.6.1.1⁵,⁸.0¹,¹².0³,⁸.0⁷,¹²]Octadecan-6-yl]acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203022D          

 52 58  0  0  1  0            999 V2000
    5.0855    1.9364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2058    1.5092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4234    0.7616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2206    0.3610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9164    0.8365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8670    1.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7410    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1757    0.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1309    1.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7718    2.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3673    2.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0944    2.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9482    1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4014    0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2757   -0.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0162   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7015   -0.3666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714   -1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8119   -2.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    1.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2283    2.1581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7046    2.3506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730    2.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224    2.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290    1.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9367    0.6180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7341    0.2538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8191   -0.5668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509   -1.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2359   -1.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977   -0.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116   -0.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236    0.5165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8590    1.3473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0395    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    1.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159    2.2765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2450    1.8934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5714    2.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    3.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3686    3.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8073    2.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255    4.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213    4.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790   -0.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8548   -0.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103   -0.8358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4753    0.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0416    2.7602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332    3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6893    4.0340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4686    2.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  2  0  0  0  0
  5 14  1  6  0  0  0
  4 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 22  1  6  0  0  0
 21 23  1  6  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 26 32  1  6  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 25 36  1  1  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
  2 38  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  6  0  0  0
 37 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 33 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
  1 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
M  END

     RDKit          3D

 96102  0  0  0  0  0  0  0  0999 V2000
    6.2036    2.7823    2.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8662    2.0601    0.8779 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5381    1.6207    0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7520    1.9167    1.6010 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1564    0.8891   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752    0.4266   -0.7237 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9668   -0.2926   -2.0944 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9982    0.2844   -2.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185   -1.7401   -1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426   -1.8218   -0.8555 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8276   -2.8546   -0.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657   -2.6821    0.9520 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7664   -3.8948    1.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -2.5444    0.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733   -1.1349   -0.0011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4253   -1.0768   -1.4359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2819   -2.0424   -2.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025   -1.7357   -3.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880   -2.7584   -3.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362   -0.5467   -3.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9690   -1.5371   -1.9198 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9033   -2.6312   -2.7602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120   -0.4181   -2.7198 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9588    0.8178   -2.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799    1.5553   -3.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944    2.8448   -3.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6117    1.1400   -4.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367   -0.8430    0.8364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6022   -1.9552    0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8604   -2.0106    1.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7394   -1.4249    2.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0877    0.5511    0.8308 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.1526    0.9029   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1185    3.8299   -1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3986    4.2971   -0.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6032    3.3498    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375    1.3816    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740    0.7724    1.2876 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1197    0.6929    2.6724 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391    1.4889    3.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3247    1.3261    5.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249    2.4137    3.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8128   -0.5100    0.6916 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9136   -1.5373    1.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -0.5969    0.0718 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1718   -1.0952    1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2793    2.6646    2.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2358   -2.2058    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
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 25 27  2  0
 51  6  1  0
 39 38  1  0
 23  7  1  0
 51 10  1  0
 21 10  1  0
 50 12  1  0
 49 15  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  5 56  1  0
  5 57  1  0
  6 58  1  6
  8 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
  9 63  1  0
 13 64  1  0
 13 65  1  0
 13 66  1  0
 28 76  1  1
 29 77  1  0
 29 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
 35 82  1  0
 35 83  1  0
 35 84  1  0
 43 88  1  0
 43 89  1  0
 44 90  1  1
 47 91  1  0
 47 92  1  0
 47 93  1  0
 52 94  1  0
 52 95  1  0
 52 96  1  0
 42 87  1  0
 40 86  1  0
 39 85  1  0
 16 67  1  1
 19 68  1  0
 19 69  1  0
 19 70  1  0
 22 71  1  0
 23 72  1  6
 26 73  1  0
 26 74  1  0
 26 75  1  0
M  END


  Mrv1652304292203022D          

 52 58  0  0  1  0            999 V2000
    5.0855    1.9364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2058    1.5092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4234    0.7616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2206    0.3610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9164    0.8365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8670    1.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7410    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1757    0.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1309    1.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7718    2.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3673    2.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0944    2.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9482    1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4014    0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2757   -0.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0162   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7015   -0.3666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714   -1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8119   -2.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    1.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2283    2.1581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7046    2.3506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730    2.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224    2.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290    1.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9367    0.6180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7341    0.2538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8191   -0.5668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509   -1.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2359   -1.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977   -0.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116   -0.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236    0.5165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8590    1.3473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0395    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    1.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159    2.2765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2450    1.8934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5714    2.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    3.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3686    3.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8073    2.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255    4.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213    4.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790   -0.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8548   -0.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103   -0.8358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4753    0.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0416    2.7602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332    3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6893    4.0340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4686    2.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  2  0  0  0  0
  5 14  1  6  0  0  0
  4 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 22  1  6  0  0  0
 21 23  1  6  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 26 32  1  6  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 25 36  1  1  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
  2 38  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  6  0  0  0
 37 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 33 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
  1 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
M  END
> <DATABASE_ID>
NP0079977

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@H]1[C@@]2(C)C[C@@]34O[C@]5(C)O[C@]6([C@H](CC(=O)OC)[C@@](C)(C[C@@H](OC(C)=O)[C@]6(O5)[C@]13C)C(=O)C1=COC=C1)[C@H](OC(C)=O)[C@@]4(O)[C@H]2OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H44O16/c1-17(37)47-23-14-29(4,26(42)20-10-11-46-15-20)22(13-25(41)45-9)35-28(49-19(3)39)34(43)27(48-18(2)38)30(5)16-33(34)31(6,21(30)12-24(40)44-8)36(23,35)52-32(7,50-33)51-35/h10-11,15,21-23,27-28,43H,12-14,16H2,1-9H3/t21-,22+,23+,27-,28+,29+,30+,31+,32+,33+,34-,35+,36-/m0/s1

> <INCHI_KEY>
IFHSRICQDQPPTA-NYMNEBQHSA-N

> <FORMULA>
C36H44O16

> <MOLECULAR_WEIGHT>
732.732

> <EXACT_MASS>
732.262935337

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
70.93346943620173

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(1R,2R,3S,4S,5R,6S,7R,8R,10R,12R,13R,15R,16R)-2,4,13-tris(acetyloxy)-15-(furan-3-carbonyl)-3-hydroxy-6-(2-methoxy-2-oxoethyl)-5,7,10,15-tetramethyl-9,11,17-trioxahexacyclo[8.6.1.1^{5,8}.0^{1,12}.0^{3,8}.0^{7,12}]octadecan-16-yl]acetate

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
1.1440853703333345

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.7359150201843

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9896975543104403

> <JCHEM_POLAR_SURFACE_AREA>
209.62999999999997

> <JCHEM_REFRACTIVITY>
168.09170000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(1R,2R,3S,4S,5R,6S,7R,8R,10R,12R,13R,15R,16R)-2,4,13-tris(acetyloxy)-15-(furan-3-carbonyl)-3-hydroxy-6-(2-methoxy-2-oxoethyl)-5,7,10,15-tetramethyl-9,11,17-trioxahexacyclo[8.6.1.1^{5,8}.0^{1,12}.0^{3,8}.0^{7,12}]octadecan-16-yl]acetate

> <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  C   UNK     0       9.493   3.615   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.851   2.817   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.257   1.422   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.745   0.674   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.044   1.562   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.952   3.089   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.583   1.610   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.395   0.301   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.311   2.967   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.641   4.354   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.752   5.419   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      15.109   4.692   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.837   3.176   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.949   0.316   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.848  -0.863   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.230  -1.542   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.509  -0.684   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      11.333  -3.078   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.715  -3.757   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.233   2.546   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.893   4.028   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.782   4.388   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.723   5.326   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.202   4.557   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.467   2.772   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.482   1.154   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.970   0.474   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.129  -1.058   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.882  -1.961   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.040  -3.493   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.476  -1.333   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.248  -0.369   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.964   0.964   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.470   2.515   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.940   2.693   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.780   3.577   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.510   4.250   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.057   3.534   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.667   4.949   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.056   5.721   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.555   6.064   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.507   4.935   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.101   7.536   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.600   7.879   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.134  -0.333   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.596  -0.263   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.766  -1.560   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.887   1.104   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       9.411   5.152   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      10.702   5.992   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      10.620   7.530   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      12.075   5.294   0.000  0.00  0.00           C+0
CONECT    1    2    6   49                                                  
CONECT    2    1    3   22   38                                             
CONECT    3    2    4   20   27                                             
CONECT    4    3    5   15                                                  
CONECT    5    4    6    7   14                                             
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9                                                       
CONECT   14    5                                                            
CONECT   15    4   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20    3   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21    2                                                       
CONECT   23   21                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26   36   38                                             
CONECT   26   25   27   32   33                                             
CONECT   27   26    3   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   26                                                            
CONECT   33   26   34   45                                                  
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34   25                                                       
CONECT   37   34   38   40                                                  
CONECT   38   37    2   25   39                                             
CONECT   39   38                                                            
CONECT   40   37   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43                                                            
CONECT   45   33   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49    1   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-[(1R,2R,3S,4S,5R,6S,7R,8R,10R,12R,13R,15R,16R)-2,4,13-tris(acetyloxy)-15-(furan-3-carbonyl)-3-hydroxy-16-(2-methoxy-2-oxoethyl)-5,7,10,15-tetramethyl-9,11,17-trioxahexacyclo[8.6.1.1,.0,.0,.0,]octadecan-6-yl]acetic acid	Generator

Chemical Formula

C₃₆H₄₄O₁₆

Average Mass

732.7320 Da

Monoisotopic Mass

732.26294 Da

IUPAC Name

methyl 2-[(1R,2R,3S,4S,5R,6S,7R,8R,10R,12R,13R,15R,16R)-2,4,13-tris(acetyloxy)-15-(furan-3-carbonyl)-3-hydroxy-6-(2-methoxy-2-oxoethyl)-5,7,10,15-tetramethyl-9,11,17-trioxahexacyclo[8.6.1.1^{5,8}.0^{1,12}.0^{3,8}.0^{7,12}]octadecan-16-yl]acetate

Traditional Name

methyl [(1R,2R,3S,4S,5R,6S,7R,8R,10R,12R,13R,15R,16R)-2,4,13-tris(acetyloxy)-15-(furan-3-carbonyl)-3-hydroxy-6-(2-methoxy-2-oxoethyl)-5,7,10,15-tetramethyl-9,11,17-trioxahexacyclo[8.6.1.1^{5,8}.0^{1,12}.0^{3,8}.0^{7,12}]octadecan-16-yl]acetate

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@H]1[C@@]2(C)C[C@@]34O[C@]5(C)O[C@]6([C@H](CC(=O)OC)[C@@](C)(C[C@@H](OC(C)=O)[C@]6(O5)[C@]13C)C(=O)C1=COC=C1)[C@H](OC(C)=O)[C@@]4(O)[C@H]2OC(C)=O

InChI Identifier

InChI=1S/C36H44O16/c1-17(37)47-23-14-29(4,26(42)20-10-11-46-15-20)22(13-25(41)45-9)35-28(49-19(3)39)34(43)27(48-18(2)38)30(5)16-33(34)31(6,21(30)12-24(40)44-8)36(23,35)52-32(7,50-33)51-35/h10-11,15,21-23,27-28,43H,12-14,16H2,1-9H3/t21-,22+,23+,27-,28+,29+,30+,31+,32+,33+,34-,35+,36-/m0/s1

InChI Key

IFHSRICQDQPPTA-NYMNEBQHSA-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
Neobeguea leandreana	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Diterpenoid
Pentacarboxylic acid or derivatives
Aryl alkyl ketone
Aryl ketone
1,3-dioxepane
Carboxylic acid orthoester
Dioxepane
Ortho ester
Meta-dioxane
Meta-dioxolane
Heteroaromatic compound
Cyclic alcohol
Methyl ester
Tertiary alcohol
Furan
Carboxylic acid ester
Orthocarboxylic acid derivative
Ketone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	1.7	ALOGPS
logP	1.14	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.74	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	209.63 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	168.09 m³·mol⁻¹	ChemAxon
Polarizability	70.93 Å³	ChemAxon
Number of Rings	7	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

163042624

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Leandreanin A (NP0079977)

MOL for NP0079977 ((+)-Leandreanin A)

3D MOL for NP0079977 ((+)-Leandreanin A)

3D SDF for NP0079977 ((+)-Leandreanin A)

3D-SDF for NP0079977 ((+)-Leandreanin A)

PDB for NP0079977 ((+)-Leandreanin A)

3D PDB for NP0079977 ((+)-Leandreanin A)

SMILES for NP0079977 ((+)-Leandreanin A)

INCHI for NP0079977 ((+)-Leandreanin A)

Structure for NP0079977 ((+)-Leandreanin A)

3D Structure for NP0079977 ((+)-Leandreanin A)