NP-MRD: Showing NP-Card for (s)-amino[(1s,7s,10r,11s,14r,23s,24r,26r,31r,32s,33r,34r,35s)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-dien-29-yl]acetic acid (NP0236007)

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Record Information

Version

2.0

Created at

2022-09-06 18:48:01 UTC

Updated at

2022-09-06 18:48:01 UTC

NP-MRD ID

NP0236007

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(s)-amino[(1s,7s,10r,11s,14r,23s,24r,26r,31r,32s,33r,34r,35s)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-dien-29-yl]acetic acid

Description

Pinnatoxin B belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. (s)-amino[(1s,7s,10r,11s,14r,23s,24r,26r,31r,32s,33r,34r,35s)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-dien-29-yl]acetic acid is found in Pinna muricata. Based on a literature review very few articles have been published on Pinnatoxin B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062220482D          

 53 60  0  0  1  0            999 V2000
    3.2315    0.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    0.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1637    0.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9066   -0.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2830   -1.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4401   -1.1163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635   -1.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9704   -2.4977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2921   -2.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6864   -2.8818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6408   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4683   -2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8708   -1.8321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4133   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2491   -1.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6543   -1.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4792   -1.8747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8818   -2.5948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9015   -1.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7264   -1.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4989   -0.4459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2290   -2.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3786   -2.5897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0669   -3.4445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1880   -3.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8515   -4.3845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0055   -4.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2334   -5.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580   -5.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9431   -5.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790   -5.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144   -4.2075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1584   -4.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112   -3.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465   -2.7272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7415   -1.9365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242   -1.1398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5929   -1.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150   -1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5014   -2.5056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7524   -2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7239   -0.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506   -3.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8732   -4.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490   -5.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7107   -5.6583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7749   -6.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3994   -5.1462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1546   -5.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3108   -4.2859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5561   -4.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 17 23  2  0  0  0  0
 24 23  1  1  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  1  0  0  0
 38 44  1  0  0  0  0
  2 44  1  0  0  0  0
 36 45  1  6  0  0  0
 33 45  1  1  0  0  0
 33 46  1  0  0  0  0
 29 46  1  0  0  0  0
 27 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
 25 52  1  0  0  0  0
 52 53  1  6  0  0  0
 27 53  1  0  0  0  0
M  END

     RDKit          2D

117124  0  0  0  0  0  0  0  0999 V2000
   10.0307    3.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7115    2.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7902    3.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5344    4.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0803    4.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855    4.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9708    6.1329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777    7.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787    7.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641    8.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025    6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906    7.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8843    4.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118    4.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434    3.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714    2.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678    1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959   -0.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596    0.0176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239   -1.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814   -2.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9555   -2.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362    1.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082    3.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2118   -3.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3460   -1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3873   -3.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1094   -3.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1772   -4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1049   -4.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1986    1.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5344   -3.9068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855   -4.1512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187   -2.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0890   -1.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5854   -1.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -0.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034    1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3086    2.3632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0721    4.6481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2443    3.9867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4514    7.9406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3461    8.2461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3494   10.2905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4499    8.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8344    5.8217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1837    8.6626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958    6.5643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7967    8.4908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101    4.6490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    3.5638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1418    3.7018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900    5.0298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3559    2.7464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2785    1.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6972   -0.5487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8298   -1.7351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1502   -0.2492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1049   -4.3321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8568   -2.7138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 52117  1  1
 50115  1  6
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 18 78  1  1
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 19 80  1  0
 22 81  1  0
M  END


  Mrv1652309062220482D          

 53 60  0  0  1  0            999 V2000
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    3.5022    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    0.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1637    0.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9066   -0.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2830   -1.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4401   -1.1163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9704   -2.4977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2921   -2.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6864   -2.8818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.4683   -2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4133   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0669   -3.4445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.8515   -4.3845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0055   -4.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2334   -5.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580   -5.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9431   -5.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790   -5.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144   -4.2075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1584   -4.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112   -3.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465   -2.7272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7415   -1.9365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242   -1.1398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5929   -1.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5014   -2.5056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7524   -2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7239   -0.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506   -3.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8732   -4.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7107   -5.6583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7749   -6.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3994   -5.1462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1546   -5.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3108   -4.2859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5561   -4.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 17 23  2  0  0  0  0
 24 23  1  1  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  1  0  0  0
 38 44  1  0  0  0  0
  2 44  1  0  0  0  0
 36 45  1  6  0  0  0
 33 45  1  1  0  0  0
 33 46  1  0  0  0  0
 29 46  1  0  0  0  0
 27 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
 25 52  1  0  0  0  0
 52 53  1  6  0  0  0
 27 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0236007

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1C[C@]23CC4CCC[C@]5(CC[C@]6(O5)O[C@H](CC[C@]6(C)O)CC(=C)CCCC5=NC[C@@H](C)[C@H](C)C[C@@]55CCC(=C[C@H]5[C@H](O2)[C@H](O3)[C@@H]1O)[C@H](N)C(O)=O)O4

> <INCHI_IDENTIFIER>
InChI=1S/C42H64N2O9/c1-24-8-6-10-32-39(20-25(2)27(4)23-44-32)15-11-28(33(43)37(46)47)19-31(39)35-36-34(45)26(3)21-41(51-35,52-36)22-30-9-7-13-40(49-30)16-17-42(53-40)38(5,48)14-12-29(18-24)50-42/h19,25-27,29-31,33-36,45,48H,1,6-18,20-23,43H2,2-5H3,(H,46,47)/t25-,26+,27-,29-,30?,31+,33+,34-,35+,36-,38+,39-,40+,41+,42-/m1/s1

> <INCHI_KEY>
HSMXADLEHIWNJP-NVUAXAQASA-N

> <FORMULA>
C42H64N2O9

> <MOLECULAR_WEIGHT>
740.979

> <EXACT_MASS>
740.461181649

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
56.562392913590045

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-2-[(1S,7S,10R,11S,14R,23S,24R,26R,31R,32S,33R,34R,35S)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1^{1,33}.1^{3,7}.1^{7,10}.1^{10,14}.0^{20,26}.0^{26,31}]hentetraconta-20,29-dien-29-yl]acetic acid

> <JCHEM_LOGP>
3.3770091748755604

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.059433248838147

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9619069496814836

> <JCHEM_PKA_STRONGEST_BASIC>
8.9962191731503

> <JCHEM_POLAR_SURFACE_AREA>
162.29

> <JCHEM_REFRACTIVITY>
198.2936

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(S)-amino[(1S,7S,10R,11S,14R,23S,24R,26R,31R,32S,33R,34R,35S)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1^{1,33}.1^{3,7}.1^{7,10}.1^{10,14}.0^{20,26}.0^{26,31}]hentetraconta-20,29-dien-29-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       6.032   1.455   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.537   0.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.069   0.410   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.639   0.167   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.026  -0.647   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.728  -2.131   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      10.155  -2.084   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       9.079  -3.166   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.278  -4.662   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.012  -5.539   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.615  -5.379   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.530  -6.917   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.074  -4.793   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.825  -3.420   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.838  -2.159   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.398  -2.138   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.155  -3.478   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.694  -3.499   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      18.446  -4.844   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      18.483  -2.176   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      20.023  -2.198   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      17.731  -0.832   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      15.361  -4.799   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.773  -4.834   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.191  -6.430   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.551  -6.655   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.923  -8.184   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.344  -8.640   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.902  -9.459   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.268 -10.656   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.360 -10.490   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.561  -9.583   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.627  -7.854   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.029  -7.752   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.381  -6.331   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.380  -5.091   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.117  -3.615   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.525  -2.128   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.973  -2.030   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.081  -3.288   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.803  -4.677   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.404  -5.323   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.481  -6.183   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.085  -0.626   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.694  -6.139   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       7.230  -7.954   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      11.105  -9.815   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.527 -10.562   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.646 -12.098   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.812  -9.606   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      15.222 -10.226   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      13.647  -8.000   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      12.238  -8.176   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   44                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    6   15   24                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   17   24                                                       
CONECT   24   23   14   25                                                  
CONECT   25   24   26   52                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   47   53                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   46                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   45   46                                             
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   41   45                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36   42   43                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   38    2                                                       
CONECT   45   36   33                                                       
CONECT   46   33   29                                                       
CONECT   47   27   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   25   53                                                  
CONECT   53   52   27                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  120    0
END

View in JSmol

Synonyms

Value	Source
Pinnatoxin C	MeSH

Chemical Formula

C₄₂H₆₄N₂O₉

Average Mass

740.9790 Da

Monoisotopic Mass

740.46118 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]1C[C@]23CC4CCC[C@]5(CC[C@]6(O5)O[C@H](CC[C@]6(C)O)CC(=C)CCCC5=NC[C@@H](C)[C@H](C)C[C@@]55CCC(=C[C@H]5[C@H](O2)[C@H](O3)[C@@H]1O)[C@H](N)C(O)=O)O4

InChI Identifier

InChI=1S/C42H64N2O9/c1-24-8-6-10-32-39(20-25(2)27(4)23-44-32)15-11-28(33(43)37(46)47)19-31(39)35-36-34(45)26(3)21-41(51-35,52-36)22-30-9-7-13-40(49-30)16-17-42(53-40)38(5,48)14-12-29(18-24)50-42/h19,25-27,29-31,33-36,45,48H,1,6-18,20-23,43H2,2-5H3,(H,46,47)/t25-,26+,27-,29-,30?,31+,33+,34-,35+,36-,38+,39-,40+,41+,42-/m1/s1

InChI Key

HSMXADLEHIWNJP-NVUAXAQASA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Pinna muricata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

L-alpha-amino acids

Alternative Parents

Substituents

L-alpha-amino acid
Azepine
Ketal
Oxepane
Oxane
Meta-dioxolane
Oxolane
Tertiary alcohol
Ketimine
Amino acid
Secondary alcohol
Acetal
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organooxygen compound
Organonitrogen compound
Alcohol
Primary aliphatic amine
Organopnictogen compound
Imine
Organic oxide
Hydrocarbon derivative
Primary amine
Amine
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
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

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

101100131

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0236007 ((s)-amino[(1s,7s,10r,11s,14r,23s,24r,26r,31r,32s,33r,34r,35s)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-dien-29-yl]acetic acid)

3D MOL for NP0236007 ((s)-amino[(1s,7s,10r,11s,14r,23s,24r,26r,31r,32s,33r,34r,35s)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-dien-29-yl]acetic acid)

3D SDF for NP0236007 ((s)-amino[(1s,7s,10r,11s,14r,23s,24r,26r,31r,32s,33r,34r,35s)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-dien-29-yl]acetic acid)

3D-SDF for NP0236007 ((s)-amino[(1s,7s,10r,11s,14r,23s,24r,26r,31r,32s,33r,34r,35s)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-dien-29-yl]acetic acid)

PDB for NP0236007 ((s)-amino[(1s,7s,10r,11s,14r,23s,24r,26r,31r,32s,33r,34r,35s)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-dien-29-yl]acetic acid)

3D PDB for NP0236007 ((s)-amino[(1s,7s,10r,11s,14r,23s,24r,26r,31r,32s,33r,34r,35s)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-dien-29-yl]acetic acid)

SMILES for NP0236007 ((s)-amino[(1s,7s,10r,11s,14r,23s,24r,26r,31r,32s,33r,34r,35s)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-dien-29-yl]acetic acid)

INCHI for NP0236007 ((s)-amino[(1s,7s,10r,11s,14r,23s,24r,26r,31r,32s,33r,34r,35s)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-dien-29-yl]acetic acid)

Structure for NP0236007 ((s)-amino[(1s,7s,10r,11s,14r,23s,24r,26r,31r,32s,33r,34r,35s)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]hentetraconta-20,29-dien-29-yl]acetic acid)