NP-MRD: Showing NP-Card for Microsphaerone A (NP0004180)

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Record Information

Version

2.0

Created at

2020-12-09 01:40:28 UTC

Updated at

2021-07-15 16:48:28 UTC

NP-MRD ID

NP0004180

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Microsphaerone A

Provided By

NPAtlas

Description

Microsphaerone A is found in Aplysina aerophoba, Microsphaeropsis sp. and Unknown-fungus sp.. Based on a literature review very few articles have been published on (8E,10E)-11-[5-({[(3S)-3-carboxy-1-hydroxy-3-methylpropylidene]amino}carbonyl)-4-oxo-4H-pyran-2-yl]undeca-8,10-dienoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118043D          

 58 58  0  0  0  0            999 V2000
   -8.3202   -0.9407    2.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8448    0.0744    1.3869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7630    0.7840    0.6499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0135   -0.1202   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8754   -0.8596   -0.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6680   -0.1779   -0.4085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9615   -0.7116   -1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3908   -1.2888   -2.4878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909   -0.5250   -1.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268    0.4493   -2.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933    0.7703   -2.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    0.2226   -1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    0.5265   -1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698    1.5244   -1.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762    1.4208   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    1.3451   -0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1149    0.3356    0.1764 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2113   -0.4813   -0.5924 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8135   -1.4613    0.3598 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6597   -0.8311    1.4075 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9559   -0.2523    1.0199 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1493    0.8298    0.1037 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7007    1.0133   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3864    1.8909   -0.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3311   -0.3277    0.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011   -0.7893   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053   -1.1562   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099   -2.0554    0.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8809   -0.4341    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7578    0.3552    0.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0044   -1.7790    0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2399   -1.0847    2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5543   -0.5742    3.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8058   -1.9429    2.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3336    0.8967    2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1243    1.6255    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9202    1.1596    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0324    0.3050    0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6402    0.9070   -2.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847   -0.0976   -0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301    2.1367   -2.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688    2.1121   -2.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2620    2.1597   -1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958    0.8119    1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105   -0.4378    0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8452    0.3188   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6118   -1.0050   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030   -1.9447    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2480   -2.3259   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8882   -1.6510    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0305   -0.1153    2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4430    0.0548    2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6764   -1.1002    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7535    1.8406    0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8382    0.6884   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6295   -0.4475    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488   -1.2754    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4372   -2.5442    0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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  2  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  3  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 12 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
  2 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 27  9  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  1  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  6 38  1  0  0  0  0
 10 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
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 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 31 58  1  0  0  0  0
M  END

     RDKit          3D

 58 58  0  0  0  0  0  0  0  0999 V2000
   -8.3202   -0.9407    2.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8448    0.0744    1.3869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7630    0.7840    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0135   -0.1202   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8754   -0.8596   -0.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6680   -0.1779   -0.4085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9615   -0.7116   -1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3908   -1.2888   -2.4878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909   -0.5250   -1.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268    0.4493   -2.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933    0.7703   -2.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    0.2226   -1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    0.5265   -1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698    1.5244   -1.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762    1.4208   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    1.3451   -0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1149    0.3356    0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2113   -0.4813   -0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8135   -1.4613    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1493    0.8298    0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7007    1.0133   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3864    1.8909   -0.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3311   -0.3277    0.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0324    0.3050    0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6402    0.9070   -2.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6301    2.1367   -2.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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  6  7  1  0
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  7  9  1  0
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 13 14  2  0
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 27  9  1  0
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  1 33  1  0
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  2 35  1  1
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  6 38  1  0
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 26 57  1  0
 31 58  1  0
M  END


  Mrv1652306242118043D          

 58 58  0  0  0  0            999 V2000
   -8.3202   -0.9407    2.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8448    0.0744    1.3869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7630    0.7840    0.6499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0135   -0.1202   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8754   -0.8596   -0.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6680   -0.1779   -0.4085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9615   -0.7116   -1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3908   -1.2888   -2.4878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909   -0.5250   -1.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268    0.4493   -2.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9136    0.2226   -1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    0.5265   -1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698    1.5244   -1.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762    1.4208   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    1.3451   -0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1149    0.3356    0.1764 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.8135   -1.4613    0.3598 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6597   -0.8311    1.4075 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9559   -0.2523    1.0199 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1493    0.8298    0.1037 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7007    1.0133   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3864    1.8909   -0.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3311   -0.3277    0.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011   -0.7893   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2099   -2.0554    0.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8809   -0.4341    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7578    0.3552    0.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0044   -1.7790    0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2399   -1.0847    2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5543   -0.5742    3.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8058   -1.9429    2.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3336    0.8967    2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1243    1.6255    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9202    1.1596    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0324    0.3050    0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6402    0.9070   -2.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847   -0.0976   -0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301    2.1367   -2.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688    2.1121   -2.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2620    2.1597   -1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958    0.8119    1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105   -0.4378    0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8452    0.3188   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6118   -1.0050   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030   -1.9447    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2480   -2.3259   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8882   -1.6510    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0305   -0.1153    2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4430    0.0548    2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6764   -1.1002    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7535    1.8406    0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8382    0.6884   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6295   -0.4475    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488   -1.2754    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4372   -2.5442    0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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  2  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  3  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 12 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
  2 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 27  9  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  1  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  6 38  1  0  0  0  0
 10 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 31 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004180

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])=C([H])C(\[H])=C(/[H])C1=C([H])C(=O)C(=C([H])O1)C(=O)N([H])C(=O)C([H])([H])[C@@]([H])(C(=O)O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H27NO8/c1-15(22(29)30)12-19(25)23-21(28)17-14-31-16(13-18(17)24)10-8-6-4-2-3-5-7-9-11-20(26)27/h4,6,8,10,13-15H,2-3,5,7,9,11-12H2,1H3,(H,26,27)(H,29,30)(H,23,25,28)/b6-4?,10-8+/t15-/m0/s1

> <INCHI_KEY>
VXFQAPGOPXEMPB-ZDHJVBDKSA-N

> <FORMULA>
C22H27NO8

> <MOLECULAR_WEIGHT>
433.457

> <EXACT_MASS>
433.173666833

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
46.32606215852799

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10E)-11-(5-{[(3S)-3-carboxy-3-methylpropanoyl]carbamoyl}-4-oxo-4H-pyran-2-yl)undeca-8,10-dienoic acid

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.5654728346666653

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.986322657313177

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.793871451787006

> <JCHEM_PKA_STRONGEST_BASIC>
-5.124510802133692

> <JCHEM_POLAR_SURFACE_AREA>
147.07

> <JCHEM_REFRACTIVITY>
114.36239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10E)-11-(5-{[(3S)-3-carboxy-3-methylpropanoyl]carbamoyl}-4-oxopyran-2-yl)undeca-8,10-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 58 58  0  0  0  0  0  0  0  0999 V2000
   -8.3202   -0.9407    2.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8448    0.0744    1.3869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7630    0.7840    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0135   -0.1202   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8754   -0.8596   -0.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6680   -0.1779   -0.4085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9615   -0.7116   -1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3908   -1.2888   -2.4878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909   -0.5250   -1.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268    0.4493   -2.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933    0.7703   -2.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    0.2226   -1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    0.5265   -1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698    1.5244   -1.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762    1.4208   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    1.3451   -0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1149    0.3356    0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2113   -0.4813   -0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8135   -1.4613    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6597   -0.8311    1.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9559   -0.2523    1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1493    0.8298    0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7007    1.0133   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3864    1.8909   -0.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3311   -0.3277    0.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011   -0.7893   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053   -1.1562   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099   -2.0554    0.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8809   -0.4341    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7578    0.3552    0.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0044   -1.7790    0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2399   -1.0847    2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5543   -0.5742    3.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8058   -1.9429    2.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3336    0.8967    2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1243    1.6255    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9202    1.1596    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0324    0.3050    0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6402    0.9070   -2.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847   -0.0976   -0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301    2.1367   -2.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688    2.1121   -2.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2620    2.1597   -1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958    0.8119    1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105   -0.4378    0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8452    0.3188   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6118   -1.0050   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030   -1.9447    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2480   -2.3259   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8882   -1.6510    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0305   -0.1153    2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4430    0.0548    2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6764   -1.1002    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7535    1.8406    0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8382    0.6884   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6295   -0.4475    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488   -1.2754    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4372   -2.5442    0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 12 26  2  0
 26 27  1  0
 27 28  2  0
  2 29  1  0
 29 30  2  0
 29 31  1  0
 27  9  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  1
  3 36  1  0
  3 37  1  0
  6 38  1  0
 10 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 25 56  1  0
 26 57  1  0
 31 58  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      -8.320  -0.941   2.398  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.845   0.074   1.387  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.763   0.784   0.650  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.013  -0.120  -0.277  0.00  0.00           C+0
HETATM    5  O   UNK     0      -7.875  -0.860  -0.971  0.00  0.00           O+0
HETATM    6  N   UNK     0      -5.668  -0.178  -0.409  0.00  0.00           N+0
HETATM    7  C   UNK     0      -4.962  -0.712  -1.506  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.391  -1.289  -2.488  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.491  -0.525  -1.417  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.927   0.449  -2.221  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.693   0.770  -2.117  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.914   0.223  -1.291  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.443   0.527  -1.131  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.170   1.524  -1.752  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.476   1.421  -1.238  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.627   1.345  -0.797  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.115   0.336   0.176  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.211  -0.481  -0.592  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.814  -1.461   0.360  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.660  -0.831   1.408  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.956  -0.252   1.020  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.149   0.830   0.104  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.701   1.013  -0.060  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.386   1.891  -0.280  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.331  -0.328   0.113  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.401  -0.789  -0.416  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.705  -1.156  -0.492  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.210  -2.055   0.258  0.00  0.00           O+0
HETATM   29  C   UNK     0      -9.881  -0.434   0.522  0.00  0.00           C+0
HETATM   30  O   UNK     0     -10.758   0.355   0.076  0.00  0.00           O+0
HETATM   31  O   UNK     0     -10.004  -1.779   0.152  0.00  0.00           O+0
HETATM   32  H   UNK     0      -7.240  -1.085   2.344  0.00  0.00           H+0
HETATM   33  H   UNK     0      -8.554  -0.574   3.445  0.00  0.00           H+0
HETATM   34  H   UNK     0      -8.806  -1.943   2.312  0.00  0.00           H+0
HETATM   35  H   UNK     0      -9.334   0.897   2.007  0.00  0.00           H+0
HETATM   36  H   UNK     0      -8.124   1.626   0.067  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.920   1.160   1.341  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.032   0.305   0.355  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.640   0.907  -2.964  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.085  -0.098  -0.449  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.630   2.137  -2.421  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.969   2.112  -2.372  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.262   2.160  -1.064  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.496   0.812   1.027  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.311  -0.438   0.450  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.845   0.319  -0.982  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.612  -1.005  -1.357  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.903  -1.945   0.869  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.248  -2.326  -0.158  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.888  -1.651   2.172  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.030  -0.115   2.012  0.00  0.00           H+0
HETATM   52  H   UNK     0       8.443   0.055   2.019  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.676  -1.100   0.744  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.753   1.841   0.436  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.838   0.688  -0.947  0.00  0.00           H+0
HETATM   56  H   UNK     0      10.630  -0.448   1.093  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.749  -1.275   0.322  0.00  0.00           H+0
HETATM   58  H   UNK     0      -9.437  -2.544   0.527  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    1    3   29   35                                             
CONECT    3    2    4   36   37                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   38                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   27                                                  
CONECT   10    9   11   39                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   26                                                  
CONECT   13   12   14   40                                                  
CONECT   14   13   15   41                                                  
CONECT   15   14   16   42                                                  
CONECT   16   15   17   43                                                  
CONECT   17   16   18   44   45                                             
CONECT   18   17   19   46   47                                             
CONECT   19   18   20   48   49                                             
CONECT   20   19   21   50   51                                             
CONECT   21   20   22   52   53                                             
CONECT   22   21   23   54   55                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   56                                                       
CONECT   26   12   27   57                                                  
CONECT   27   26   28    9                                                  
CONECT   28   27                                                            
CONECT   29    2   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   58                                                       
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    2                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    6                                                            
CONECT   39   10                                                            
CONECT   40   13                                                            
CONECT   41   14                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   17                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   18                                                            
CONECT   48   19                                                            
CONECT   49   19                                                            
CONECT   50   20                                                            
CONECT   51   20                                                            
CONECT   52   21                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   22                                                            
CONECT   56   25                                                            
CONECT   57   26                                                            
CONECT   58   31                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  116    0
END

RDKit          3D

58 58  0  0  0  0  0  0  0  0999 V2000
   -8.3202   -0.9407    2.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8448    0.0744    1.3869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7630    0.7840    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0135   -0.1202   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8754   -0.8596   -0.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6680   -0.1779   -0.4085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9615   -0.7116   -1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3908   -1.2888   -2.4878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909   -0.5250   -1.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268    0.4493   -2.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933    0.7703   -2.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    0.2226   -1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    0.5265   -1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698    1.5244   -1.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762    1.4208   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    1.3451   -0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1149    0.3356    0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2113   -0.4813   -0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8135   -1.4613    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6597   -0.8311    1.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9559   -0.2523    1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1493    0.8298    0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7007    1.0133   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3864    1.8909   -0.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3311   -0.3277    0.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011   -0.7893   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053   -1.1562   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099   -2.0554    0.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8809   -0.4341    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7578    0.3552    0.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0044   -1.7790    0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2399   -1.0847    2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5543   -0.5742    3.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8058   -1.9429    2.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3336    0.8967    2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1243    1.6255    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9202    1.1596    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0324    0.3050    0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6402    0.9070   -2.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847   -0.0976   -0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301    2.1367   -2.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688    2.1121   -2.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2620    2.1597   -1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958    0.8119    1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105   -0.4378    0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8452    0.3188   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6118   -1.0050   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030   -1.9447    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2480   -2.3259   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8882   -1.6510    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0305   -0.1153    2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4430    0.0548    2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6764   -1.1002    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7535    1.8406    0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8382    0.6884   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6295   -0.4475    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488   -1.2754    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4372   -2.5442    0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 12 26  2  0
 26 27  1  0
 27 28  2  0
  2 29  1  0
 29 30  2  0
 29 31  1  0
 27  9  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  1
  3 36  1  0
  3 37  1  0
  6 38  1  0
 10 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 25 56  1  0
 26 57  1  0
 31 58  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(8E,10E)-11-[5-({[(3S)-3-carboxy-1-hydroxy-3-methylpropylidene]amino}carbonyl)-4-oxo-4H-pyran-2-yl]undeca-8,10-dienoate	Generator

Chemical Formula

C₂₂H₂₇NO₈

Average Mass

433.4570 Da

Monoisotopic Mass

433.17367 Da

IUPAC Name

(10E)-11-(5-{[(3S)-3-carboxy-3-methylpropanoyl]carbamoyl}-4-oxo-4H-pyran-2-yl)undeca-8,10-dienoic acid

Traditional Name

(10E)-11-(5-{[(3S)-3-carboxy-3-methylpropanoyl]carbamoyl}-4-oxopyran-2-yl)undeca-8,10-dienoic acid

CAS Registry Number

Not Available

SMILES

C[C@@H](CC(=O)NC(=O)C1=COC(\C=C\C=C\CCCCCCC(O)=O)=CC1=O)C(O)=O

InChI Identifier

InChI=1S/C22H27NO8/c1-15(22(29)30)12-19(25)23-21(28)17-14-31-16(13-18(17)24)10-8-6-4-2-3-5-7-9-11-20(26)27/h4,6,8,10,13-15H,2-3,5,7,9,11-12H2,1H3,(H,26,27)(H,29,30)(H,23,25,28)/b6-4+,10-8+/t15-/m0/s1

InChI Key

VXFQAPGOPXEMPB-ZDHJVBDKSA-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
Aplysina aerophoba	LOTUS Database	35616633
Microsphaeropsis sp.	-	KNApSAcK
Unknown-fungus sp.	NPAtlas	12027766

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	2.74	ALOGPS
logP	2.57	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.79	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	147.07 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	114.36 m³·mol⁻¹	ChemAxon
Polarizability	46.33 Å³	ChemAxon
Number of Rings	1	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

NPA019792

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

552494

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

636775

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Microsphaerone A (NP0004180)

MOL for NP0004180 (Microsphaerone A)

3D MOL for NP0004180 (Microsphaerone A)

3D SDF for NP0004180 (Microsphaerone A)

3D-SDF for NP0004180 (Microsphaerone A)

PDB for NP0004180 (Microsphaerone A)

3D PDB for NP0004180 (Microsphaerone A)

SMILES for NP0004180 (Microsphaerone A)

INCHI for NP0004180 (Microsphaerone A)

Structure for NP0004180 (Microsphaerone A)

3D Structure for NP0004180 (Microsphaerone A)