NP-MRD: Showing NP-Card for Oocydin A (NP0003121)

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Record Information

Version

2.0

Created at

2020-12-09 00:12:26 UTC

Updated at

2021-07-15 16:45:34 UTC

NP-MRD ID

NP0003121

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Oocydin A

Provided By

NPAtlas

Description

Oocydin A is found in Serratia marcescens. Oocydin A was first documented in 1999 (PMID: 10627053). Based on a literature review very few articles have been published on (3E,5S)-5-[(1S,6Z,9E,13S,15S)-5-(acetyloxy)-10-chloro-6-methyl-3-oxo-2,14-dioxabicyclo[11.2.1]Hexadeca-6,9-dien-15-yl]-5-hydroxy-3-methylpent-3-enoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117453D          

 63 64  0  0  0  0            999 V2000
    6.2138    3.4789    0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    2.7058    0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913    2.8976    1.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234    1.7720   -0.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188    1.0330   -0.0460 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5680    1.3899   -1.2479 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1825    1.7963   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443    2.9335   -0.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533    1.1144   -1.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061    0.0559   -1.8825 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2257   -1.2937   -1.3818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8506   -1.5130   -0.3477 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7120   -2.7434    0.4573 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0882   -2.6304    1.7013 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2490   -1.2549    2.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2275   -0.6599    3.0532 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2743   -0.4832    2.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132   -0.6696    2.2411 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3072   -1.1962    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728   -0.3917    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868   -0.9792   -0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255   -1.5182   -1.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.2697   -1.8493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6104    0.8018   -1.2018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3553    1.9859   -1.9264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517    0.5011   -1.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8757    0.3618   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3017    0.5163    0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3137    0.0608   -0.6285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6434   -1.2267    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7724   -1.8550    0.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9271   -1.7460   -0.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0771    2.8869    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1023    4.3283    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3937    3.9013    1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8826    1.4190    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430    2.2306   -1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086    0.5239   -1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529    0.2253   -2.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -2.0361   -2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303   -1.2758   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920   -0.5986    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   -3.5332   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -3.1099    0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -3.2975    2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1213   -3.0582    1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496    0.6044    2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.5001    3.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    0.1282    2.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832   -2.2556    0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277   -0.8224   -2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7847   -2.0861   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710   -0.3843   -2.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7360    2.5727   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8804    1.5222    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8798    0.9069   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5393    0.0337   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7483   -1.1486   -0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 12 22  1  0  0  0  0
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 30 32  1  0  0  0  0
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 23 10  1  0  0  0  0
  1 33  1  0  0  0  0
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 23 54  1  6  0  0  0
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 28 58  1  0  0  0  0
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 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 32 63  1  0  0  0  0
M  END

     RDKit          3D

 63 64  0  0  0  0  0  0  0  0999 V2000
    6.2138    3.4789    0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    2.7058    0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913    2.8976    1.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4188    1.0330   -0.0460 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5680    1.3899   -1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825    1.7963   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443    2.9335   -0.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533    1.1144   -1.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061    0.0559   -1.8825 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2257   -1.2937   -1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3937    3.9013    1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8826    1.4190    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242117453D          

 63 64  0  0  0  0            999 V2000
    6.2138    3.4789    0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    2.7058    0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913    2.8976    1.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234    1.7720   -0.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188    1.0330   -0.0460 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5680    1.3899   -1.2479 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1825    1.7963   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443    2.9335   -0.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533    1.1144   -1.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061    0.0559   -1.8825 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.8506   -1.5130   -0.3477 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0882   -2.6304    1.7013 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2490   -1.2549    2.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2275   -0.6599    3.0532 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    2.7132   -0.6696    2.2411 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3072   -1.1962    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728   -0.3917    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868   -0.9792   -0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255   -1.5182   -1.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.2697   -1.8493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6104    0.8018   -1.2018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3553    1.9859   -1.9264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517    0.5011   -1.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8757    0.3618   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3017    0.5163    0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3137    0.0608   -0.6285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6434   -1.2267    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7724   -1.8550    0.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9271   -1.7460   -0.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0771    2.8869    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1023    4.3283    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3937    3.9013    1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8826    1.4190    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430    2.2306   -1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086    0.5239   -1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529    0.2253   -2.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -2.0361   -2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303   -1.2758   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920   -0.5986    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   -3.5332   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -3.1099    0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -3.2975    2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1213   -3.0582    1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496    0.6044    2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.5001    3.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    0.1282    2.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832   -2.2556    0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277   -0.8224   -2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7397   -0.6023   -0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7847   -2.0861   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710   -0.3843   -2.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035    0.9658   -0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360    2.5727   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3937    0.4030   -2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804    1.5222    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5456   -0.2887    1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0940    0.3710    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8798    0.9069   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5393    0.0337   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7483   -1.1486   -0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 20  5  1  0  0  0  0
 23 10  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  5 36  1  1  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
 10 39  1  6  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  1  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 23 54  1  6  0  0  0
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 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 32 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003121

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C(=C(/[H])[C@]([H])(O[H])[C@]1([H])O[C@]2([H])C([H])([H])[C@]1([H])OC(=O)C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])\C(=C([H])/C([H])([H])\C([H])=C(Cl)/C([H])([H])C2([H])[H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H31ClO8/c1-13(10-21(27)28)9-18(26)23-20-11-17(31-23)8-7-16(24)6-4-5-14(2)19(30-15(3)25)12-22(29)32-20/h5-6,9,17-20,23,26H,4,7-8,10-12H2,1-3H3,(H,27,28)/b13-9+,14-5-,16-6+/t17-,18-,19-,20-,23-/m0/s1

> <INCHI_KEY>
OAWOFENLLWPBEQ-AQHKLOSRSA-N

> <FORMULA>
C23H31ClO8

> <MOLECULAR_WEIGHT>
470.94

> <EXACT_MASS>
470.1707457

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
47.68199521827467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E,5S)-5-[(1S,5S,6Z,9E,13S,15S)-5-(acetyloxy)-10-chloro-6-methyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadeca-6,9-dien-15-yl]-5-hydroxy-3-methylpent-3-enoic acid

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.1041259063333326

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.73851888108507

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9818337219166695

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3527452171049594

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000003

> <JCHEM_REFRACTIVITY>
118.71109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5S)-5-[(1S,5S,6Z,9E,13S,15S)-5-(acetyloxy)-10-chloro-6-methyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadeca-6,9-dien-15-yl]-5-hydroxy-3-methylpent-3-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 63 64  0  0  0  0  0  0  0  0999 V2000
    6.2138    3.4789    0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    2.7058    0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913    2.8976    1.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234    1.7720   -0.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188    1.0330   -0.0460 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5680    1.3899   -1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825    1.7963   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443    2.9335   -0.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533    1.1144   -1.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061    0.0559   -1.8825 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2257   -1.2937   -1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506   -1.5130   -0.3477 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7120   -2.7434    0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882   -2.6304    1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490   -1.2549    2.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2275   -0.6599    3.0532 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2743   -0.4832    2.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132   -0.6696    2.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3072   -1.1962    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728   -0.3917    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868   -0.9792   -0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255   -1.5182   -1.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.2697   -1.8493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6104    0.8018   -1.2018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3553    1.9859   -1.9264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517    0.5011   -1.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8757    0.3618   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3017    0.5163    0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3137    0.0608   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6434   -1.2267    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7724   -1.8550    0.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9271   -1.7460   -0.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0771    2.8869    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1023    4.3283    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3937    3.9013    1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8826    1.4190    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430    2.2306   -1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086    0.5239   -1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529    0.2253   -2.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -2.0361   -2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303   -1.2758   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920   -0.5986    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   -3.5332   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -3.1099    0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -3.2975    2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1213   -3.0582    1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496    0.6044    2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.5001    3.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    0.1282    2.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832   -2.2556    0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277   -0.8224   -2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7397   -0.6023   -0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7847   -2.0861   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710   -0.3843   -2.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035    0.9658   -0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360    2.5727   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3937    0.4030   -2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804    1.5222    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5456   -0.2887    1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0940    0.3710    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8798    0.9069   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5393    0.0337   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7483   -1.1486   -0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 12 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 20  5  1  0
 23 10  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  1
  6 37  1  0
  6 38  1  0
 10 39  1  6
 11 40  1  0
 11 41  1  0
 12 42  1  1
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 23 54  1  6
 24 55  1  1
 25 56  1  0
 26 57  1  0
 28 58  1  0
 28 59  1  0
 28 60  1  0
 29 61  1  0
 29 62  1  0
 32 63  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       6.214   3.479   0.964  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.945   2.706   0.930  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.091   2.898   1.802  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.623   1.772  -0.007  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.419   1.033  -0.046  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.568   1.390  -1.248  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.183   1.796  -0.865  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.144   2.934  -0.281  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.053   1.114  -1.070  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.306   0.056  -1.883  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.226  -1.294  -1.382  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.851  -1.513  -0.348  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.712  -2.743   0.457  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.088  -2.630   1.701  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.249  -1.255   2.250  0.00  0.00           C+0
HETATM   16 Cl   UNK     0      -1.228  -0.660   3.053  0.00  0.00          Cl+0
HETATM   17  C   UNK     0       1.274  -0.483   2.214  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.713  -0.670   2.241  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.307  -1.196   0.982  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.773  -0.392   0.034  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.687  -0.979  -0.974  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.926  -1.518  -1.241  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.786  -0.270  -1.849  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.610   0.802  -1.202  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.355   1.986  -1.926  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.052   0.501  -1.430  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.876   0.362  -0.385  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.302   0.516   0.961  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.314   0.061  -0.629  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.643  -1.227   0.018  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.772  -1.855   0.634  0.00  0.00           O+0
HETATM   32  O   UNK     0      -7.927  -1.746  -0.057  0.00  0.00           O+0
HETATM   33  H   UNK     0       7.077   2.887   0.624  0.00  0.00           H+0
HETATM   34  H   UNK     0       6.102   4.328   0.257  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.394   3.901   1.966  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.883   1.419   0.836  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.943   2.231  -1.827  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.509   0.524  -1.971  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.053   0.225  -2.918  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.116  -2.036  -2.184  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.230  -1.276  -1.038  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.092  -0.599   0.232  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.259  -3.533  -0.181  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.731  -3.110   0.719  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.353  -3.297   2.490  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.121  -3.058   1.538  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.050   0.604   2.146  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.870  -1.500   3.001  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.345   0.128   2.608  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.383  -2.256   0.784  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.328  -0.822  -2.014  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.740  -0.602  -0.845  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.785  -2.086  -0.872  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.171  -0.384  -2.896  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.404   0.966  -0.147  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.736   2.573  -1.433  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.394   0.403  -2.450  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.880   1.522   1.145  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.546  -0.289   1.188  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.094   0.371   1.738  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.880   0.907  -0.147  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.539   0.034  -1.711  0.00  0.00           H+0
HETATM   63  H   UNK     0      -8.748  -1.149  -0.061  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   20   36                                             
CONECT    6    5    7   37   38                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   23   39                                             
CONECT   11   10   12   40   41                                             
CONECT   12   11   13   22   42                                             
CONECT   13   12   14   43   44                                             
CONECT   14   13   15   45   46                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   47                                                  
CONECT   18   17   19   48   49                                             
CONECT   19   18   20   50                                                  
CONECT   20   19   21    5                                                  
CONECT   21   20   51   52   53                                             
CONECT   22   12   23                                                       
CONECT   23   22   24   10   54                                             
CONECT   24   23   25   26   55                                             
CONECT   25   24   56                                                       
CONECT   26   24   27   57                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   58   59   60                                             
CONECT   29   27   30   61   62                                             
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   63                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    6                                                            
CONECT   39   10                                                            
CONECT   40   11                                                            
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   14                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   21                                                            
CONECT   52   21                                                            
CONECT   53   21                                                            
CONECT   54   23                                                            
CONECT   55   24                                                            
CONECT   56   25                                                            
CONECT   57   26                                                            
CONECT   58   28                                                            
CONECT   59   28                                                            
CONECT   60   28                                                            
CONECT   61   29                                                            
CONECT   62   29                                                            
CONECT   63   32                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  128    0
END

RDKit          3D

63 64  0  0  0  0  0  0  0  0999 V2000
    6.2138    3.4789    0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    2.7058    0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913    2.8976    1.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234    1.7720   -0.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188    1.0330   -0.0460 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5680    1.3899   -1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825    1.7963   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443    2.9335   -0.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533    1.1144   -1.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061    0.0559   -1.8825 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2257   -1.2937   -1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506   -1.5130   -0.3477 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7120   -2.7434    0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882   -2.6304    1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490   -1.2549    2.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2275   -0.6599    3.0532 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2743   -0.4832    2.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132   -0.6696    2.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3072   -1.1962    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728   -0.3917    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868   -0.9792   -0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255   -1.5182   -1.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.2697   -1.8493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6104    0.8018   -1.2018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3553    1.9859   -1.9264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517    0.5011   -1.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8757    0.3618   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3017    0.5163    0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3137    0.0608   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6434   -1.2267    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7724   -1.8550    0.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9271   -1.7460   -0.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0771    2.8869    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1023    4.3283    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3937    3.9013    1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8826    1.4190    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430    2.2306   -1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086    0.5239   -1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529    0.2253   -2.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -2.0361   -2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303   -1.2758   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920   -0.5986    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   -3.5332   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -3.1099    0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -3.2975    2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1213   -3.0582    1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496    0.6044    2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.5001    3.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    0.1282    2.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832   -2.2556    0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277   -0.8224   -2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7397   -0.6023   -0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7847   -2.0861   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710   -0.3843   -2.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035    0.9658   -0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360    2.5727   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3937    0.4030   -2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804    1.5222    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5456   -0.2887    1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0940    0.3710    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8798    0.9069   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5393    0.0337   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7483   -1.1486   -0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 12 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 20  5  1  0
 23 10  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  1
  6 37  1  0
  6 38  1  0
 10 39  1  6
 11 40  1  0
 11 41  1  0
 12 42  1  1
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 23 54  1  6
 24 55  1  1
 25 56  1  0
 26 57  1  0
 28 58  1  0
 28 59  1  0
 28 60  1  0
 29 61  1  0
 29 62  1  0
 32 63  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3E,5S)-5-[(1S,6Z,9E,13S,15S)-5-(Acetyloxy)-10-chloro-6-methyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadeca-6,9-dien-15-yl]-5-hydroxy-3-methylpent-3-enoate	Generator

Chemical Formula

C₂₃H₃₁ClO₈

Average Mass

470.9400 Da

Monoisotopic Mass

470.17075 Da

IUPAC Name

(3E,5S)-5-[(1S,5S,6Z,9E,13S,15S)-5-(acetyloxy)-10-chloro-6-methyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadeca-6,9-dien-15-yl]-5-hydroxy-3-methylpent-3-enoic acid

Traditional Name

(3E,5S)-5-[(1S,5S,6Z,9E,13S,15S)-5-(acetyloxy)-10-chloro-6-methyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadeca-6,9-dien-15-yl]-5-hydroxy-3-methylpent-3-enoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CC(=O)O[C@H]2C[C@H](CC\C(Cl)=C/C\C=C1\C)O[C@H]2[C@@H](O)\C=C(/C)CC(O)=O

InChI Identifier

InChI=1S/C23H31ClO8/c1-13(10-21(27)28)9-18(26)23-20-11-17(31-23)8-7-16(24)6-4-5-14(2)19(30-15(3)25)12-22(29)32-20/h5-6,9,17-20,23,26H,4,7-8,10-12H2,1-3H3,(H,27,28)/b13-9+,14-5-,16-6+/t17-,18-,19?,20-,23-/m0/s1

InChI Key

OAWOFENLLWPBEQ-AQHKLOSRSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Serratia marcescens	NPAtlas	10627053

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	2.61	ALOGPS
logP	2.1	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.98	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	118.71 m³·mol⁻¹	ChemAxon
Polarizability	47.68 Å³	ChemAxon
Number of Rings	2	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

NPAtlas ID

NPA024782

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

145720628

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Strobel G, Li JY, Sugawara F, Koshino H, Harper J, Hess WM: Oocydin A, a chlorinated macrocyclic lactone with potent anti-oomycete activity from Serratia marcescens. Microbiology (Reading). 1999 Dec;145 ( Pt 12):3557-3564. doi: 10.1099/00221287-145-12-3557. [PubMed:10627053 ]

Showing NP-Card for Oocydin A (NP0003121)

MOL for NP0003121 (Oocydin A)

3D MOL for NP0003121 (Oocydin A)

3D SDF for NP0003121 (Oocydin A)

3D-SDF for NP0003121 (Oocydin A)

PDB for NP0003121 (Oocydin A)

3D PDB for NP0003121 (Oocydin A)

SMILES for NP0003121 (Oocydin A)

INCHI for NP0003121 (Oocydin A)

Structure for NP0003121 (Oocydin A)

3D Structure for NP0003121 (Oocydin A)