NP-MRD: Showing NP-Card for flakinin B (NP0029872)

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Record Information

Version

2.0

Created at

2021-06-19 21:23:04 UTC

Updated at

2021-06-29 23:57:31 UTC

NP-MRD ID

NP0029872

Secondary Accession Numbers

None

Natural Product Identification

Common Name

flakinin B

Provided By

JEOL Database JEOL Logo

Description

flakinin B is found in Dendrobium Snowflake `Red Star'. flakinin B was first documented in 2000 (Morita,H., et al.). Based on a literature review very few articles have been published on (1S,2S,3S,6R,7S,8R,11S)-7-hydroxy-5-(hydroxymethyl)-3-methoxy-6-methyl-11-(propan-2-yl)-9-oxatricyclo[6.2.1.0²,⁶]Undec-4-en-10-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123233D          

 45 47  0  0  0  0            999 V2000
    3.3180    2.5773    3.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231    2.4787    1.8630 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    1.1618    1.5598 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9083    0.9428    2.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598    1.0253    1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5109    0.8586    1.4764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9433   -0.3544    0.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072    1.4168   -0.1744 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3253    2.9457   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279    1.0459    0.0369 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3837   -0.3820   -0.4624 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4568   -1.4167    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257   -2.0203    1.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503   -1.5353   -0.6594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256   -0.6521   -1.7836 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0420   -0.6087   -1.9325 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6413    0.3759   -2.9559 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1411    0.0685   -4.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726    0.3218   -2.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601    0.7394   -1.4698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4851    0.7015   -1.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018    2.3150    3.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    3.6130    3.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004    1.9333    3.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    0.4163    1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399    0.7257    3.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948    1.6887    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175    0.8008    2.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4159   -1.0687    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290    3.2053   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865    3.3228   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725    3.5002    0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    1.7649   -0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247   -0.6475   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327   -1.1075   -2.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825   -1.6209   -2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526    1.4058   -2.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925   -0.9556   -4.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931    0.7506   -5.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557    0.1872   -4.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377   -0.6883   -3.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947    0.9992   -3.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677    0.6274   -1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940    1.3818   -2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784    0.0835   -0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 20 21  1  0  0  0  0
 15 16  1  0  0  0  0
  6  7  1  0  0  0  0
 16 11  1  0  0  0  0
  8  9  1  6  0  0  0
 10  3  1  0  0  0  0
 10 33  1  6  0  0  0
  3  4  1  0  0  0  0
 16 17  1  0  0  0  0
  4  5  2  0  0  0  0
 15 14  1  0  0  0  0
  5  8  1  0  0  0  0
 11 12  1  0  0  0  0
 20  8  1  0  0  0  0
 12 13  2  0  0  0  0
 11 10  1  0  0  0  0
 17 18  1  0  0  0  0
  8 10  1  0  0  0  0
 17 19  1  0  0  0  0
 12 14  1  0  0  0  0
 20 15  1  0  0  0  0
  3  2  1  0  0  0  0
  2  1  1  0  0  0  0
 15 35  1  6  0  0  0
 16 36  1  6  0  0  0
 11 34  1  6  0  0  0
  3 25  1  1  0  0  0
  4 26  1  0  0  0  0
 20 44  1  6  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
 21 45  1  0  0  0  0
  7 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 17 37  1  1  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
    3.3180    2.5773    3.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231    2.4787    1.8630 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    1.1618    1.5598 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9083    0.9428    2.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598    1.0253    1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5109    0.8586    1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9433   -0.3544    0.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072    1.4168   -0.1744 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3253    2.9457   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279    1.0459    0.0369 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3837   -0.3820   -0.4624 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4568   -1.4167    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257   -2.0203    1.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503   -1.5353   -0.6594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256   -0.6521   -1.7836 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0420   -0.6087   -1.9325 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6413    0.3759   -2.9559 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1411    0.0685   -4.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726    0.3218   -2.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601    0.7394   -1.4698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4851    0.7015   -1.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018    2.3150    3.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    3.6130    3.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004    1.9333    3.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    0.4163    1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399    0.7257    3.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948    1.6887    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175    0.8008    2.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4159   -1.0687    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290    3.2053   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865    3.3228   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725    3.5002    0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    1.7649   -0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247   -0.6475   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327   -1.1075   -2.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825   -1.6209   -2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526    1.4058   -2.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925   -0.9556   -4.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931    0.7506   -5.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557    0.1872   -4.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377   -0.6883   -3.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947    0.9992   -3.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677    0.6274   -1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940    1.3818   -2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784    0.0835   -0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
 20 21  1  0
 15 16  1  0
  6  7  1  0
 16 11  1  0
  8  9  1  6
 10  3  1  0
 10 33  1  6
  3  4  1  0
 16 17  1  0
  4  5  2  0
 15 14  1  0
  5  8  1  0
 11 12  1  0
 20  8  1  0
 12 13  2  0
 11 10  1  0
 17 18  1  0
  8 10  1  0
 17 19  1  0
 12 14  1  0
 20 15  1  0
  3  2  1  0
  2  1  1  0
 15 35  1  6
 16 36  1  6
 11 34  1  6
  3 25  1  1
  4 26  1  0
 20 44  1  6
  6 27  1  0
  6 28  1  0
 21 45  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 17 37  1  1
 18 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
M  END


  Mrv1652306192123233D          

 45 47  0  0  0  0            999 V2000
    3.3180    2.5773    3.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231    2.4787    1.8630 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    1.1618    1.5598 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9083    0.9428    2.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598    1.0253    1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5109    0.8586    1.4764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9433   -0.3544    0.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072    1.4168   -0.1744 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3253    2.9457   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279    1.0459    0.0369 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3837   -0.3820   -0.4624 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4568   -1.4167    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257   -2.0203    1.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503   -1.5353   -0.6594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256   -0.6521   -1.7836 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0420   -0.6087   -1.9325 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6413    0.3759   -2.9559 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1411    0.0685   -4.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726    0.3218   -2.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601    0.7394   -1.4698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4851    0.7015   -1.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018    2.3150    3.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    3.6130    3.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004    1.9333    3.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    0.4163    1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399    0.7257    3.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948    1.6887    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175    0.8008    2.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4159   -1.0687    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290    3.2053   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865    3.3228   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725    3.5002    0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    1.7649   -0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247   -0.6475   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327   -1.1075   -2.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825   -1.6209   -2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526    1.4058   -2.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925   -0.9556   -4.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931    0.7506   -5.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557    0.1872   -4.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377   -0.6883   -3.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947    0.9992   -3.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677    0.6274   -1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940    1.3818   -2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784    0.0835   -0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 20 21  1  0  0  0  0
 15 16  1  0  0  0  0
  6  7  1  0  0  0  0
 16 11  1  0  0  0  0
  8  9  1  6  0  0  0
 10  3  1  0  0  0  0
 10 33  1  6  0  0  0
  3  4  1  0  0  0  0
 16 17  1  0  0  0  0
  4  5  2  0  0  0  0
 15 14  1  0  0  0  0
  5  8  1  0  0  0  0
 11 12  1  0  0  0  0
 20  8  1  0  0  0  0
 12 13  2  0  0  0  0
 11 10  1  0  0  0  0
 17 18  1  0  0  0  0
  8 10  1  0  0  0  0
 17 19  1  0  0  0  0
 12 14  1  0  0  0  0
 20 15  1  0  0  0  0
  3  2  1  0  0  0  0
  2  1  1  0  0  0  0
 15 35  1  6  0  0  0
 16 36  1  6  0  0  0
 11 34  1  6  0  0  0
  3 25  1  1  0  0  0
  4 26  1  0  0  0  0
 20 44  1  6  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
 21 45  1  0  0  0  0
  7 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 17 37  1  1  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029872

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C([H])[C@]([H])(OC([H])([H])[H])[C@@]2([H])[C@@]3([H])C(=O)O[C@]([H])([C@@]3([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O5/c1-7(2)10-11-12-9(20-4)5-8(6-17)16(12,3)14(18)13(10)21-15(11)19/h5,7,9-14,17-18H,6H2,1-4H3/t9-,10-,11-,12-,13+,14+,16-/m0/s1

> <INCHI_KEY>
VVDXSHUFKXYFIE-RDYONIRKSA-N

> <FORMULA>
C16H24O5

> <MOLECULAR_WEIGHT>
296.363

> <EXACT_MASS>
296.162373873

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
30.845355291956043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3S,6R,7S,8R,11S)-7-hydroxy-5-(hydroxymethyl)-3-methoxy-6-methyl-11-(propan-2-yl)-9-oxatricyclo[6.2.1.0^{2,6}]undec-4-en-10-one

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.2913392416666655

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.14657458023786

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.6313306532764

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7430124364076782

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
76.586

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,6R,7S,8R,11S)-7-hydroxy-5-(hydroxymethyl)-11-isopropyl-3-methoxy-6-methyl-9-oxatricyclo[6.2.1.0^{2,6}]undec-4-en-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
    3.3180    2.5773    3.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231    2.4787    1.8630 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    1.1618    1.5598 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9083    0.9428    2.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598    1.0253    1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5109    0.8586    1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9433   -0.3544    0.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072    1.4168   -0.1744 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3253    2.9457   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279    1.0459    0.0369 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3837   -0.3820   -0.4624 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4568   -1.4167    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257   -2.0203    1.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503   -1.5353   -0.6594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256   -0.6521   -1.7836 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0420   -0.6087   -1.9325 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6413    0.3759   -2.9559 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1411    0.0685   -4.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726    0.3218   -2.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601    0.7394   -1.4698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4851    0.7015   -1.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018    2.3150    3.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    3.6130    3.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004    1.9333    3.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    0.4163    1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399    0.7257    3.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948    1.6887    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175    0.8008    2.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4159   -1.0687    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290    3.2053   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865    3.3228   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725    3.5002    0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    1.7649   -0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247   -0.6475   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327   -1.1075   -2.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825   -1.6209   -2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526    1.4058   -2.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925   -0.9556   -4.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931    0.7506   -5.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557    0.1872   -4.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377   -0.6883   -3.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947    0.9992   -3.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677    0.6274   -1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940    1.3818   -2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784    0.0835   -0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
 20 21  1  0
 15 16  1  0
  6  7  1  0
 16 11  1  0
  8  9  1  6
 10  3  1  0
 10 33  1  6
  3  4  1  0
 16 17  1  0
  4  5  2  0
 15 14  1  0
  5  8  1  0
 11 12  1  0
 20  8  1  0
 12 13  2  0
 11 10  1  0
 17 18  1  0
  8 10  1  0
 17 19  1  0
 12 14  1  0
 20 15  1  0
  3  2  1  0
  2  1  1  0
 15 35  1  6
 16 36  1  6
 11 34  1  6
  3 25  1  1
  4 26  1  0
 20 44  1  6
  6 27  1  0
  6 28  1  0
 21 45  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 17 37  1  1
 18 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.318   2.577   3.151  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.723   2.479   1.863  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.276   1.162   1.560  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.908   0.943   2.118  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.060   1.025   1.190  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.511   0.859   1.476  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.943  -0.354   0.873  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.507   1.417  -0.174  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.325   2.946  -0.324  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.028   1.046   0.037  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.384  -0.382  -0.462  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.457  -1.417   0.140  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.626  -2.020   1.185  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.350  -1.535  -0.659  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.526  -0.652  -1.784  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.042  -0.609  -1.933  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.641   0.376  -2.956  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.141   0.069  -4.371  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.173   0.322  -2.936  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.060   0.739  -1.470  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.485   0.702  -1.499  0.00  0.00           O+0
HETATM   22  H   UNK     0       2.602   2.315   3.935  0.00  0.00           H+0
HETATM   23  H   UNK     0       3.634   3.613   3.303  0.00  0.00           H+0
HETATM   24  H   UNK     0       4.200   1.933   3.215  0.00  0.00           H+0
HETATM   25  H   UNK     0       2.999   0.416   1.908  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.740   0.726   3.164  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.095   1.689   1.069  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.718   0.801   2.550  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.416  -1.069   1.281  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.729   3.205  -0.474  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.887   3.323  -1.186  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.673   3.500   0.555  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.665   1.765  -0.494  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.425  -0.648  -0.253  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.033  -1.107  -2.648  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.382  -1.621  -2.205  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.353   1.406  -2.722  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.393  -0.956  -4.667  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.593   0.751  -5.099  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.056   0.187  -4.443  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.538  -0.688  -3.150  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.595   0.999  -3.686  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.568   0.627  -1.962  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.194   1.382  -2.320  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.778   0.084  -0.792  0.00  0.00           H+0
CONECT    1    2   22   23   24                                             
CONECT    2    3    1                                                       
CONECT    3   10    4    2   25                                             
CONECT    4    3    5   26                                                  
CONECT    5    6    4    8                                                  
CONECT    6    5    7   27   28                                             
CONECT    7    6   29                                                       
CONECT    8    9    5   20   10                                             
CONECT    9    8   30   31   32                                             
CONECT   10    3   33   11    8                                             
CONECT   11   16   12   10   34                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   15   12                                                       
CONECT   15   16   14   20   35                                             
CONECT   16   15   11   17   36                                             
CONECT   17   16   18   19   37                                             
CONECT   18   17   38   39   40                                             
CONECT   19   17   41   42   43                                             
CONECT   20   21    8   15   44                                             
CONECT   21   20   45                                                       
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    3                                                            
CONECT   26    4                                                            
CONECT   27    6                                                            
CONECT   28    6                                                            
CONECT   29    7                                                            
CONECT   30    9                                                            
CONECT   31    9                                                            
CONECT   32    9                                                            
CONECT   33   10                                                            
CONECT   34   11                                                            
CONECT   35   15                                                            
CONECT   36   16                                                            
CONECT   37   17                                                            
CONECT   38   18                                                            
CONECT   39   18                                                            
CONECT   40   18                                                            
CONECT   41   19                                                            
CONECT   42   19                                                            
CONECT   43   19                                                            
CONECT   44   20                                                            
CONECT   45   21                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

RDKit          3D

45 47  0  0  0  0  0  0  0  0999 V2000
    3.3180    2.5773    3.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231    2.4787    1.8630 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    1.1618    1.5598 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9083    0.9428    2.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598    1.0253    1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5109    0.8586    1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9433   -0.3544    0.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072    1.4168   -0.1744 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3253    2.9457   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279    1.0459    0.0369 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3837   -0.3820   -0.4624 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4568   -1.4167    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257   -2.0203    1.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503   -1.5353   -0.6594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256   -0.6521   -1.7836 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0420   -0.6087   -1.9325 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6413    0.3759   -2.9559 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1411    0.0685   -4.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726    0.3218   -2.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601    0.7394   -1.4698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4851    0.7015   -1.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018    2.3150    3.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    3.6130    3.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004    1.9333    3.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    0.4163    1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399    0.7257    3.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948    1.6887    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175    0.8008    2.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4159   -1.0687    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290    3.2053   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865    3.3228   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725    3.5002    0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    1.7649   -0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247   -0.6475   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327   -1.1075   -2.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825   -1.6209   -2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526    1.4058   -2.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925   -0.9556   -4.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931    0.7506   -5.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557    0.1872   -4.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377   -0.6883   -3.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947    0.9992   -3.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677    0.6274   -1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940    1.3818   -2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784    0.0835   -0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
 20 21  1  0
 15 16  1  0
  6  7  1  0
 16 11  1  0
  8  9  1  6
 10  3  1  0
 10 33  1  6
  3  4  1  0
 16 17  1  0
  4  5  2  0
 15 14  1  0
  5  8  1  0
 11 12  1  0
 20  8  1  0
 12 13  2  0
 11 10  1  0
 17 18  1  0
  8 10  1  0
 17 19  1  0
 12 14  1  0
 20 15  1  0
  3  2  1  0
  2  1  1  0
 15 35  1  6
 16 36  1  6
 11 34  1  6
  3 25  1  1
  4 26  1  0
 20 44  1  6
  6 27  1  0
  6 28  1  0
 21 45  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 17 37  1  1
 18 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₄O₅

Average Mass

296.3630 Da

Monoisotopic Mass

296.16237 Da

IUPAC Name

(1S,2S,3S,6R,7S,8R,11S)-7-hydroxy-5-(hydroxymethyl)-3-methoxy-6-methyl-11-(propan-2-yl)-9-oxatricyclo[6.2.1.0^{2,6}]undec-4-en-10-one

Traditional Name

(1S,2S,3S,6R,7S,8R,11S)-7-hydroxy-5-(hydroxymethyl)-11-isopropyl-3-methoxy-6-methyl-9-oxatricyclo[6.2.1.0^{2,6}]undec-4-en-10-one

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C1=C([H])[C@]([H])(OC([H])([H])[H])[C@@]2([H])[C@@]3([H])C(=O)O[C@]([H])([C@@]3([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C16H24O5/c1-7(2)10-11-12-9(20-4)5-8(6-17)16(12,3)14(18)13(10)21-15(11)19/h5,7,9-14,17-18H,6H2,1-4H3/t9-,10-,11-,12-,13+,14+,16-/m0/s1

InChI Key

VVDXSHUFKXYFIE-RDYONIRKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃-CD₃OD (9:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃-CD₃OD (9:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃-CD₃OD (9:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃-CD₃OD (9:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃-CD₃OD (9:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃-CD₃OD (9:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃-CD₃OD (9:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃-CD₃OD (9:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃-CD₃OD (9:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃-CD₃OD (9:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃-CD₃OD (9:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃-CD₃OD (9:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃-CD₃OD (9:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃-CD₃OD (9:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃-CD₃OD (9:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃-CD₃OD (9:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃-CD₃OD (9:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃-CD₃OD (9:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃-CD₃OD (9:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃-CD₃OD (9:1), 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
Dendrobium Snowflake `Red Star'	JEOL database	Morita,H., et al, Tetrahedron 56, 5801 (2000)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Caprolactone
Oxepane
Gamma butyrolactone
Cyclic alcohol
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Lactone
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Alcohol
Organic oxide
Primary alcohol
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.84	ALOGPS
logP	0.29	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	13.63	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	76.59 m³·mol⁻¹	ChemAxon
Polarizability	30.85 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

8931669

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10756348

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Morita,H., et al. (2000). Morita,H., et al, Tetrahedron 56, 5801 (2000). Tetrahedron.

Showing NP-Card for flakinin B (NP0029872)

MOL for NP0029872 (flakinin B)

3D MOL for NP0029872 (flakinin B)

3D SDF for NP0029872 (flakinin B)

3D-SDF for NP0029872 (flakinin B)

PDB for NP0029872 (flakinin B)

3D PDB for NP0029872 (flakinin B)

SMILES for NP0029872 (flakinin B)

INCHI for NP0029872 (flakinin B)

Structure for NP0029872 (flakinin B)

3D Structure for NP0029872 (flakinin B)