NP-MRD: Showing NP-Card for (4r,6r,7s)-9-{[(10e,18e)-9,17-dihydroxytetracosa-10,18-dienoyl]oxy}-4,6,7-trihydroxy-n-(2-sulfoethyl)decanimidic acid (NP0228424)

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Record Information

Version

1.0

Created at

2022-09-06 08:04:41 UTC

Updated at

2022-09-06 08:04:41 UTC

NP-MRD ID

NP0228424

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4r,6r,7s)-9-{[(10e,18e)-9,17-dihydroxytetracosa-10,18-dienoyl]oxy}-4,6,7-trihydroxy-n-(2-sulfoethyl)decanimidic acid

Description

Carteriosulfonic acid A, also known as carteriosulfonate a, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on Carteriosulfonic acid A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062210042D          

 49 48  0  0  1  0            999 V2000
   -1.5315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6119    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0421    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7592    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4737    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9026    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    5.7158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039    6.1283    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.6184    6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3164    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4914    6.8427    0.0000 O   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  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
  8 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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 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  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  4  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
M  END

     RDKit          3D

116115  0  0  0  0  0  0  0  0999 V2000
   15.0553    2.8553    1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6944    2.6457    1.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7110    2.0951    0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1442    0.7782    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1525    0.2573   -0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8362    0.0830    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -1.1570    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0730   -1.4414    0.7437 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9338   -0.5176    1.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8719   -1.1769   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0314   -2.0488   -1.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003   -2.1264   -2.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5800   -0.9105   -3.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667    0.0257   -2.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3944   -0.5463   -2.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9328   -1.6501   -2.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893   -2.1678   -2.2878 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5605   -3.5510   -2.5155 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829   -1.8619   -0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7928   -2.4287   -0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4316   -2.0920    0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959   -0.5950    1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5810    0.0951    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551    1.5708    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262    1.8664    1.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812    1.2759    2.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5898    0.0733    2.3929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6346    2.0448    1.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9128    1.4698    2.0500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5865    2.2729    3.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6307    1.5825    0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0330    0.9880    0.7776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8056    1.6403    1.7362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9970   -0.4890    0.9510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1971   -1.0767   -0.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2855   -1.2177    0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1118   -1.1169   -0.3177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4497    0.1780   -0.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2714   -2.0556   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2315   -2.1540   -1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9950   -0.9692   -1.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4024   -1.0889   -1.6045 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5389    0.1574   -2.0047 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3304    1.2943   -2.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4579    2.3444   -1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2231    1.7724    0.1730 S   0  0  0  0  0  6  0  0  0  0  0  0
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  -14.6397    1.3526   -0.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2928    3.0618    1.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2949    3.6185    2.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7746    1.9874    2.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7394    2.0155    1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5850    2.8466    0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1693    0.7786   -0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1502    0.0256    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5294   -0.6836   -1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0567    1.0397   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1391    0.2955   -1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7943    0.0971   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5168   -2.2333   -3.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4677   -3.8802   -2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0904   -2.3106    1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.4048    3.4945    1.2856 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 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  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 49  1  0
 46 47  2  0
 46 48  2  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  0
  5 60  1  0
  6 61  1  0
  7 62  1  0
  8 63  1  1
  9 64  1  0
 10 65  1  0
 10 66  1  0
 11 67  1  0
 11 68  1  0
 12 69  1  0
 12 70  1  0
 13 71  1  0
 13 72  1  0
 14 73  1  0
 14 74  1  0
 15 75  1  0
 16 76  1  0
 17 77  1  6
 18 78  1  0
 19 79  1  0
 19 80  1  0
 20 81  1  0
 20 82  1  0
 21 83  1  0
 21 84  1  0
 22 85  1  0
 22 86  1  0
 23 87  1  0
 23 88  1  0
 24 89  1  0
 24 90  1  0
 25 91  1  0
 25 92  1  0
 29 93  1  1
 30 94  1  0
 30 95  1  0
 30 96  1  0
 31 97  1  0
 31 98  1  0
 32 99  1  6
 33100  1  0
 34101  1  1
 35102  1  0
 36103  1  0
 36104  1  0
 37105  1  6
 38106  1  0
 39107  1  0
 39108  1  0
 40109  1  0
 40110  1  0
 42111  1  0
 44112  1  0
 44113  1  0
 45114  1  0
 45115  1  0
 49116  1  0
M  END


  Mrv1652309062210042D          

 49 48  0  0  1  0            999 V2000
   -1.5315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6119    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0421    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7592    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4737    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9026    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    5.7158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039    6.1283    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.6184    6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3164    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4914    6.8427    0.0000 O   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  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
  8 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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 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  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  4  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0228424

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C\C(O)CCCCC\C=C\C(O)CCCCCCCC(=O)OC(C)C[C@H](O)[C@H](O)C[C@H](O)CCC(O)=NCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H67NO11S/c1-3-4-5-8-13-18-30(38)19-14-9-6-10-15-20-31(39)21-16-11-7-12-17-22-36(44)48-29(2)27-33(41)34(42)28-32(40)23-24-35(43)37-25-26-49(45,46)47/h13,15,18,20,29-34,38-42H,3-12,14,16-17,19,21-28H2,1-2H3,(H,37,43)(H,45,46,47)/b18-13+,20-15+/t29?,30?,31?,32-,33+,34-/m1/s1

> <INCHI_KEY>
YTVGOGDBBBAIKT-YQYIEZKFSA-N

> <FORMULA>
C36H67NO11S

> <MOLECULAR_WEIGHT>
721.99

> <EXACT_MASS>
721.443483155

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
83.64645068846326

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,6R,7S)-9-{[(10E,18E)-9,17-dihydroxytetracosa-10,18-dienoyl]oxy}-4,6,7-trihydroxy-N-(2-sulfoethyl)decanimidic acid

> <JCHEM_LOGP>
3.283055174213611

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.7018865746726695

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0626624280130716

> <JCHEM_PKA_STRONGEST_BASIC>
5.741819910615713

> <JCHEM_POLAR_SURFACE_AREA>
214.41

> <JCHEM_REFRACTIVITY>
193.42790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4R,6R,7S)-9-{[(10E,18E)-9,17-dihydroxytetracosa-10,18-dienoyl]oxy}-4,6,7-trihydroxy-N-(2-sulfoethyl)decanimidic 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      -2.859  10.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.525  11.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.192  10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.142  11.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.476  10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.810  11.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.143  10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.477  11.439   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.477  12.979   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.811  10.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.144  11.439   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.478  10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.812  11.439   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.145  10.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.479  11.439   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.813  10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      17.146  12.979   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      27.816  12.979   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      29.149  10.669   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      30.483  12.979   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      33.150  11.439   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      33.150  12.979   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      34.484   9.129   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      37.152   9.129   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      41.153  11.439   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      41.153  12.979   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0      42.486  10.669   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      43.820  11.439   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      45.154  10.669   0.000  0.00  0.00           C+0
HETATM   46  S   UNK     0      46.487  11.439   0.000  0.00  0.00           S+0
HETATM   47  O   UNK     0      47.821  12.209   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      47.257  10.106   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      45.717  12.773   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   96    0
END

View in JSmol

Synonyms

Value	Source
Carteriosulfonate a	Generator
Carteriosulphonate a	Generator
Carteriosulphonic acid a	Generator

Chemical Formula

C₃₆H₆₇NO₁₁S

Average Mass

721.9900 Da

Monoisotopic Mass

721.44348 Da

IUPAC Name

(4R,6R,7S)-9-{[(10E,18E)-9,17-dihydroxytetracosa-10,18-dienoyl]oxy}-4,6,7-trihydroxy-N-(2-sulfoethyl)decanimidic acid

Traditional Name

(4R,6R,7S)-9-{[(10E,18E)-9,17-dihydroxytetracosa-10,18-dienoyl]oxy}-4,6,7-trihydroxy-N-(2-sulfoethyl)decanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCC\C=C\C(O)CCCCC\C=C\C(O)CCCCCCCC(=O)OC(C)C[C@H](O)[C@H](O)C[C@H](O)CCC(O)=NCCS(O)(=O)=O

InChI Identifier

InChI=1S/C36H67NO11S/c1-3-4-5-8-13-18-30(38)19-14-9-6-10-15-20-31(39)21-16-11-7-12-17-22-36(44)48-29(2)27-33(41)34(42)28-32(40)23-24-35(43)37-25-26-49(45,46)47/h13,15,18,20,29-34,38-42H,3-12,14,16-17,19,21-28H2,1-2H3,(H,37,43)(H,45,46,47)/b18-13+,20-15+/t29?,30?,31?,32-,33+,34-/m1/s1

InChI Key

YTVGOGDBBBAIKT-YQYIEZKFSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Fatty amide
N-acyl-amine
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Carboxylic acid ester
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Carbonyl group
Organosulfur compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.28	ChemAxon
pKa (Strongest Acidic)	-1.1	ChemAxon
pKa (Strongest Basic)	5.74	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	214.41 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	193.43 m³·mol⁻¹	ChemAxon
Polarizability	83.65 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24699925

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44480219

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4r,6r,7s)-9-{[(10e,18e)-9,17-dihydroxytetracosa-10,18-dienoyl]oxy}-4,6,7-trihydroxy-n-(2-sulfoethyl)decanimidic acid (NP0228424)

MOL for NP0228424 ((4r,6r,7s)-9-{[(10e,18e)-9,17-dihydroxytetracosa-10,18-dienoyl]oxy}-4,6,7-trihydroxy-n-(2-sulfoethyl)decanimidic acid)

3D MOL for NP0228424 ((4r,6r,7s)-9-{[(10e,18e)-9,17-dihydroxytetracosa-10,18-dienoyl]oxy}-4,6,7-trihydroxy-n-(2-sulfoethyl)decanimidic acid)

3D SDF for NP0228424 ((4r,6r,7s)-9-{[(10e,18e)-9,17-dihydroxytetracosa-10,18-dienoyl]oxy}-4,6,7-trihydroxy-n-(2-sulfoethyl)decanimidic acid)

3D-SDF for NP0228424 ((4r,6r,7s)-9-{[(10e,18e)-9,17-dihydroxytetracosa-10,18-dienoyl]oxy}-4,6,7-trihydroxy-n-(2-sulfoethyl)decanimidic acid)

PDB for NP0228424 ((4r,6r,7s)-9-{[(10e,18e)-9,17-dihydroxytetracosa-10,18-dienoyl]oxy}-4,6,7-trihydroxy-n-(2-sulfoethyl)decanimidic acid)

3D PDB for NP0228424 ((4r,6r,7s)-9-{[(10e,18e)-9,17-dihydroxytetracosa-10,18-dienoyl]oxy}-4,6,7-trihydroxy-n-(2-sulfoethyl)decanimidic acid)

SMILES for NP0228424 ((4r,6r,7s)-9-{[(10e,18e)-9,17-dihydroxytetracosa-10,18-dienoyl]oxy}-4,6,7-trihydroxy-n-(2-sulfoethyl)decanimidic acid)

INCHI for NP0228424 ((4r,6r,7s)-9-{[(10e,18e)-9,17-dihydroxytetracosa-10,18-dienoyl]oxy}-4,6,7-trihydroxy-n-(2-sulfoethyl)decanimidic acid)

Structure for NP0228424 ((4r,6r,7s)-9-{[(10e,18e)-9,17-dihydroxytetracosa-10,18-dienoyl]oxy}-4,6,7-trihydroxy-n-(2-sulfoethyl)decanimidic acid)

3D Structure for NP0228424 ((4r,6r,7s)-9-{[(10e,18e)-9,17-dihydroxytetracosa-10,18-dienoyl]oxy}-4,6,7-trihydroxy-n-(2-sulfoethyl)decanimidic acid)