NP-MRD: Showing NP-Card for granatumin C (NP0038803)

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Record Information

Version

2.0

Created at

2021-06-20 21:24:00 UTC

Updated at

2021-06-30 00:11:47 UTC

NP-MRD ID

NP0038803

Secondary Accession Numbers

None

Natural Product Identification

Common Name

granatumin C

Provided By

JEOL Database JEOL Logo

Description

granatumin C is found in Xylocarpus granatum. granatumin C was first documented in 2009 (Li, M.-Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123243D          

 79 84  0  0  0  0            999 V2000
   -2.0583    5.7067   -4.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434    4.8722   -4.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614    3.5936   -4.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6029    2.8907   -5.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6570    2.7854   -3.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474    2.8603   -3.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764    1.9335   -2.8953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8496    1.0894   -1.8962 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0287   -0.0175   -2.5827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6519   -1.3640   -2.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1513   -2.1572   -0.6305 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.2323   -1.5268    4.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8002   -0.9983   -3.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818   -4.0134   -1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3170   -2.4424    1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519   -4.4485    3.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7530   -5.9241    1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738    0.4734   -2.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3516   -1.0899    0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028    0.7589    1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853    0.0662    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702   -2.5336    4.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914   -1.0976    5.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
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 33 34  1  0  0  0  0
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M  END

     RDKit          3D

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   -2.0583    5.7067   -4.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434    4.8722   -4.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6029    2.8907   -5.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6570    2.7854   -3.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4764    1.9335   -2.8953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8496    1.0894   -1.8962 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0287   -0.0175   -2.5827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6519   -1.3640   -2.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260   -2.0915   -3.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6853    0.0662    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2590   -1.5597    5.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0263   -0.7402   -2.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961   -0.2697   -1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6716    0.8869   -2.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6690    2.3286    0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1924    1.4561    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0040    2.4986   -0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0
 27 26  2  0
 26 25  1  0
 24 25  1  0
 17 16  1  0
 30 32  1  0
 32  9  1  0
 14 12  1  0
 17 19  1  0
 21 22  2  0
 39  8  1  0
 10 11  2  0
  8  9  1  0
 17 18  1  1
  9 10  1  0
 12 13  1  6
 15 14  1  0
 33 34  1  0
 39 40  1  6
 12 33  1  0
  8  7  1  0
 17 24  1  0
 39 41  1  0
 19 20  2  0
 34 35  1  0
 20 21  1  0
 35 36  2  0
 21 23  1  0
 35 37  1  0
 23 24  1  0
  7  5  1  0
 25 29  2  0
  5  6  2  0
 12 10  1  0
  5  3  1  0
 33 39  1  0
  3  2  2  0
 15 16  1  0
  3  4  1  0
 14 30  1  0
 37 38  1  0
 30 19  1  0
 30 31  1  1
 32 31  1  0
 29 28  1  0
  2  1  1  0
 33 68  1  1
  8 49  1  1
  9 50  1  6
 15 55  1  0
 15 56  1  0
 14 54  1  6
 16 57  1  0
 16 58  1  0
 20 62  1  0
 24 63  1  6
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 27 65  1  0
 26 64  1  0
 32 67  1  6
 18 59  1  0
 18 60  1  0
 18 61  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 34 69  1  0
 34 70  1  0
 40 74  1  0
 40 75  1  0
 40 76  1  0
 41 77  1  0
 41 78  1  0
 41 79  1  0
  2 45  1  0
  4 46  1  0
  4 47  1  0
  4 48  1  0
 38 71  1  0
 38 72  1  0
 38 73  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
M  END


  Mrv1652306202123243D          

 79 84  0  0  0  0            999 V2000
   -2.0583    5.7067   -4.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434    4.8722   -4.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614    3.5936   -4.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6029    2.8907   -5.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6570    2.7854   -3.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474    2.8603   -3.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764    1.9335   -2.8953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8496    1.0894   -1.8962 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0287   -0.0175   -2.5827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6519   -1.3640   -2.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260   -2.0915   -3.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689   -1.7776   -0.8426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5116   -3.0752   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -2.1572   -0.6305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7042   -2.6351    0.7549 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6922   -3.2652    0.6690 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7902   -2.3326    0.0710 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1779   -1.2396    1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2794   -1.6280   -1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075   -1.4783   -2.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376   -1.8254   -2.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2821   -1.5087   -3.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758   -2.4421   -1.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203   -3.2109   -0.3362 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7198   -3.8880    0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122   -3.3927    1.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1153   -4.3646    2.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936   -5.4325    2.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4627   -5.1466    1.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303   -1.1411   -1.1537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4007    0.1951   -0.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980   -0.0458   -2.1165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4194   -0.6279   -0.0099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7400   -0.1567    1.3026 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9063   -1.1183    2.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6109   -2.1160    2.4699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508   -0.6903    3.5170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323   -1.5268    4.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9617    0.5645   -0.9310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2230    0.0782   -1.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832    1.7764   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2284    5.8123   -4.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495    6.7067   -3.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771    5.3073   -3.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7416    5.3992   -5.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4156    2.7024   -4.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723    1.9332   -5.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0147    3.4803   -6.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873    1.7404   -1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245    0.1212   -3.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5410   -2.9133   -1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1027   -3.8854   -1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535   -3.4384    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9997   -3.0272   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6429   -1.8121    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3988   -3.3791    1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112   -4.1773    0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811   -3.5908    1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.5536    1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673   -1.6730    2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173   -0.6330    0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8002   -0.9983   -3.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818   -4.0134   -1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3170   -2.4424    1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519   -4.4485    3.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7530   -5.9241    1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738    0.4734   -2.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3516   -1.0899    0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028    0.7589    1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853    0.0662    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702   -2.5336    4.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914   -1.0976    5.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2590   -1.5597    5.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0263   -0.7402   -2.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961   -0.2697   -1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6716    0.8869   -2.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6690    2.3286    0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1924    1.4561    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0040    2.4986   -0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0  0  0  0
 27 26  2  0  0  0  0
 26 25  1  0  0  0  0
 24 25  1  0  0  0  0
 17 16  1  0  0  0  0
 30 32  1  0  0  0  0
 32  9  1  0  0  0  0
 14 12  1  0  0  0  0
 17 19  1  0  0  0  0
 21 22  2  0  0  0  0
 39  8  1  0  0  0  0
 10 11  2  0  0  0  0
  8  9  1  0  0  0  0
 17 18  1  1  0  0  0
  9 10  1  0  0  0  0
 12 13  1  6  0  0  0
 15 14  1  0  0  0  0
 33 34  1  0  0  0  0
 39 40  1  6  0  0  0
 12 33  1  0  0  0  0
  8  7  1  0  0  0  0
 17 24  1  0  0  0  0
 39 41  1  0  0  0  0
 19 20  2  0  0  0  0
 34 35  1  0  0  0  0
 20 21  1  0  0  0  0
 35 36  2  0  0  0  0
 21 23  1  0  0  0  0
 35 37  1  0  0  0  0
 23 24  1  0  0  0  0
  7  5  1  0  0  0  0
 25 29  2  0  0  0  0
  5  6  2  0  0  0  0
 12 10  1  0  0  0  0
  5  3  1  0  0  0  0
 33 39  1  0  0  0  0
  3  2  2  0  0  0  0
 15 16  1  0  0  0  0
  3  4  1  0  0  0  0
 14 30  1  0  0  0  0
 37 38  1  0  0  0  0
 30 19  1  0  0  0  0
 30 31  1  1  0  0  0
 32 31  1  0  0  0  0
 29 28  1  0  0  0  0
  2  1  1  0  0  0  0
 33 68  1  1  0  0  0
  8 49  1  1  0  0  0
  9 50  1  6  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 14 54  1  6  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 20 62  1  0  0  0  0
 24 63  1  6  0  0  0
 29 66  1  0  0  0  0
 27 65  1  0  0  0  0
 26 64  1  0  0  0  0
 32 67  1  6  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 40 74  1  0  0  0  0
 40 75  1  0  0  0  0
 40 76  1  0  0  0  0
 41 77  1  0  0  0  0
 41 78  1  0  0  0  0
 41 79  1  0  0  0  0
  2 45  1  0  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
 38 71  1  0  0  0  0
 38 72  1  0  0  0  0
 38 73  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038803

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(\C(=O)O[C@]1([H])[C@]2([H])C(=O)[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]3(C(=C([H])C(=O)O[C@@]3([H])C3=C([H])OC([H])=C3[H])[C@]11O[C@]21[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O9/c1-8-16(2)28(36)40-26-23-24(35)31(6,19(29(26,3)4)13-21(33)37-7)18-9-11-30(5)20(32(18)27(23)41-32)14-22(34)39-25(30)17-10-12-38-15-17/h8,10,12,14-15,18-19,23,25-27H,9,11,13H2,1-7H3/b16-8-/t18-,19-,23-,25-,26+,27+,30+,31-,32+/m0/s1

> <INCHI_KEY>
XSNDLOKSFXICBP-LVUIXOPVSA-N

> <FORMULA>
C32H38O9

> <MOLECULAR_WEIGHT>
566.647

> <EXACT_MASS>
566.251582804

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
59.901274246025665

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4R,9R,10R,13S,14R,15S,17R)-9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0^{2,4}.0^{4,13}.0^{5,10}]octadec-5-en-17-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
5.048271679000001

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.74536694205339

> <JCHEM_PKA_STRONGEST_BASIC>
-2.870992756728145

> <JCHEM_POLAR_SURFACE_AREA>
121.64

> <JCHEM_REFRACTIVITY>
145.8849

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R,9R,10R,13S,14R,15S,17R)-9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0^{2,4}.0^{4,13}.0^{5,10}]octadec-5-en-17-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 84  0  0  0  0  0  0  0  0999 V2000
   -2.0583    5.7067   -4.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434    4.8722   -4.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614    3.5936   -4.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6029    2.8907   -5.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6570    2.7854   -3.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474    2.8603   -3.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764    1.9335   -2.8953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8496    1.0894   -1.8962 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0287   -0.0175   -2.5827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6519   -1.3640   -2.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260   -2.0915   -3.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689   -1.7776   -0.8426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5116   -3.0752   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -2.1572   -0.6305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7042   -2.6351    0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922   -3.2652    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902   -2.3326    0.0710 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1779   -1.2396    1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2794   -1.6280   -1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075   -1.4783   -2.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376   -1.8254   -2.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2821   -1.5087   -3.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758   -2.4421   -1.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203   -3.2109   -0.3362 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7198   -3.8880    0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1153   -4.3646    2.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0263   -0.7402   -2.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
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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      -2.058   5.707  -4.197  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.143   4.872  -4.803  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.461   3.594  -4.520  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.603   2.891  -5.196  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.657   2.785  -3.564  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.447   2.860  -3.422  0.00  0.00           O+0
HETATM    7  O   UNK     0      -3.476   1.934  -2.895  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.850   1.089  -1.896  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.029  -0.018  -2.583  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.652  -1.364  -2.318  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.026  -2.091  -3.236  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.669  -1.778  -0.843  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.512  -3.075  -0.724  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.151  -2.157  -0.631  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.704  -2.635   0.755  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.692  -3.265   0.669  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.790  -2.333   0.071  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.178  -1.240   1.091  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.279  -1.628  -1.199  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.107  -1.478  -2.249  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.538  -1.825  -2.208  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.282  -1.509  -3.125  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.976  -2.442  -1.090  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.020  -3.211  -0.336  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.720  -3.888   0.812  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.812  -3.393   1.585  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.115  -4.365   2.508  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.294  -5.433   2.355  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.463  -5.147   1.322  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.130  -1.141  -1.154  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.401   0.195  -0.721  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.598  -0.046  -2.116  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.419  -0.628  -0.010  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.740  -0.157   1.303  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.906  -1.118   2.466  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.611  -2.116   2.470  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.151  -0.690   3.517  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.232  -1.527   4.672  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.962   0.565  -0.931  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.223   0.078  -1.712  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.483   1.776  -0.111  0.00  0.00           C+0
HETATM   42  H   UNK     0      -1.228   5.812  -4.902  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.450   6.707  -3.982  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.677   5.307  -3.255  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.742   5.399  -5.545  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.416   2.702  -4.487  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.272   1.933  -5.613  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.015   3.480  -6.022  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.187   1.740  -1.310  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.025   0.121  -3.671  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.541  -2.913  -1.065  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.103  -3.885  -1.339  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.554  -3.438   0.306  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.000  -3.027  -1.293  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.643  -1.812   1.466  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.399  -3.379   1.156  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.611  -4.177   0.062  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.981  -3.591   1.676  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.348  -0.554   1.293  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.467  -1.673   2.054  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.017  -0.633   0.732  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.800  -0.998  -3.171  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.682  -4.013  -1.011  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.317  -2.442   1.473  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.852  -4.449   3.295  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.753  -5.924   1.073  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.074   0.473  -2.786  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.352  -1.090   0.349  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.203   0.759   1.677  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.685   0.066   1.164  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.870  -2.534   4.441  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.591  -1.098   5.447  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.259  -1.560   5.050  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.026  -0.740  -2.405  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.996  -0.270  -1.017  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.672   0.887  -2.301  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.669   2.329   0.370  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.192   1.456   0.660  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.004   2.499  -0.752  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    3    1   45                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   46   47   48                                             
CONECT    5    7    6    3                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8   39    9    7   49                                             
CONECT    9   32    8   10   50                                             
CONECT   10   11    9   12                                                  
CONECT   11   10                                                            
CONECT   12   14   13   33   10                                             
CONECT   13   12   51   52   53                                             
CONECT   14   12   15   30   54                                             
CONECT   15   14   16   55   56                                             
CONECT   16   17   15   57   58                                             
CONECT   17   16   19   18   24                                             
CONECT   18   17   59   60   61                                             
CONECT   19   17   20   30                                                  
CONECT   20   19   21   62                                                  
CONECT   21   22   20   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   25   17   23   63                                             
CONECT   25   26   24   29                                                  
CONECT   26   27   25   64                                                  
CONECT   27   28   26   65                                                  
CONECT   28   27   29                                                       
CONECT   29   25   28   66                                                  
CONECT   30   32   14   19   31                                             
CONECT   31   30   32                                                       
CONECT   32   30    9   31   67                                             
CONECT   33   34   12   39   68                                             
CONECT   34   33   35   69   70                                             
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   71   72   73                                             
CONECT   39    8   40   41   33                                             
CONECT   40   39   74   75   76                                             
CONECT   41   39   77   78   79                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    4                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   20                                                            
CONECT   63   24                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   29                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   34                                                            
CONECT   70   34                                                            
CONECT   71   38                                                            
CONECT   72   38                                                            
CONECT   73   38                                                            
CONECT   74   40                                                            
CONECT   75   40                                                            
CONECT   76   40                                                            
CONECT   77   41                                                            
CONECT   78   41                                                            
CONECT   79   41                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  168    0
END

RDKit          3D

79 84  0  0  0  0  0  0  0  0999 V2000
   -2.0583    5.7067   -4.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434    4.8722   -4.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614    3.5936   -4.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6029    2.8907   -5.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6570    2.7854   -3.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474    2.8603   -3.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764    1.9335   -2.8953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8496    1.0894   -1.8962 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0287   -0.0175   -2.5827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6519   -1.3640   -2.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260   -2.0915   -3.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689   -1.7776   -0.8426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5116   -3.0752   -0.7242 C   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

C₃₂H₃₈O₉

Average Mass

566.6470 Da

Monoisotopic Mass

566.25158 Da

IUPAC Name

(1S,2R,4R,9R,10R,13S,14R,15S,17R)-9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0^{2,4}.0^{4,13}.0^{5,10}]octadec-5-en-17-yl (2Z)-2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\C(=O)O[C@]1([H])[C@]2([H])C(=O)[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]3(C(=C([H])C(=O)O[C@@]3([H])C3=C([H])OC([H])=C3[H])[C@]11O[C@]21[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H38O9/c1-8-16(2)28(36)40-26-23-24(35)31(6,19(29(26,3)4)13-21(33)37-7)18-9-11-30(5)20(32(18)27(23)41-32)14-22(34)39-25(30)17-10-12-38-15-17/h8,10,12,14-15,18-19,23,25-27H,9,11,13H2,1-7H3/b16-8-/t18-,19-,23-,25-,26+,27+,30+,31-,32+/m0/s1

InChI Key

XSNDLOKSFXICBP-LVUIXOPVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Xylocarpus granatum	JEOL database	Li, M.-Y., et al, J. Nat. Prod. 72, 2110 (2009)

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	4.59	ALOGPS
logP	5.05	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	14.75	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	121.64 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	145.88 m³·mol⁻¹	ChemAxon
Polarizability	59.9 Å³	ChemAxon
Number of Rings	6	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

Li, M.-Y., et al. (2009). Li, M.-Y., et al, J. Nat. Prod. 72, 2110 (2009). J. Nat. Prod..

Showing NP-Card for granatumin C (NP0038803)

MOL for NP0038803 (granatumin C)

3D MOL for NP0038803 (granatumin C)

3D SDF for NP0038803 (granatumin C)

3D-SDF for NP0038803 (granatumin C)

PDB for NP0038803 (granatumin C)

3D PDB for NP0038803 (granatumin C)

SMILES for NP0038803 (granatumin C)

INCHI for NP0038803 (granatumin C)

Structure for NP0038803 (granatumin C)

3D Structure for NP0038803 (granatumin C)