NP-MRD: Showing NP-Card for (4r,6r,7s)-9-{[(10e,18e)-9-(acetyloxy)-17-hydroxytetracosa-10,18-dienoyl]oxy}-4,6,7-trihydroxy-n-(2-sulfoethyl)decanimidic acid (NP0242548)

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Record Information

Version

2.0

Created at

2022-09-07 02:53:26 UTC

Updated at

2022-09-07 02:53:26 UTC

NP-MRD ID

NP0242548

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Carteriosulfonic acid B, also known as carteriosulfonate b, 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 B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072204532D          

 52 51  0  0  1  0            999 V2000
   33.1302    7.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4612    7.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7086    7.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0397    7.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2871    7.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6181    6.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8655    7.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1965    6.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2801    5.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4439    7.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7749    6.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0223    6.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3533    6.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6007    6.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9317    6.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1791    6.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5102    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7576    6.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0886    6.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3360    6.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6670    5.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9144    6.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2454    5.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4928    6.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8238    5.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9075    4.7599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0712    5.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4022    5.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4859    4.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6496    5.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9807    5.2910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0643    4.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2281    5.6289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1444    6.4497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5591    5.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8065    5.4841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7229    6.3048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3849    5.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7159    4.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7995    4.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9633    5.1944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2943    4.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5417    5.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8728    4.5668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038    4.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3900    5.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3555    3.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5938    5.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3464    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0154    5.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4300    4.1805    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
 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  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 42 43  1  4  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
 17 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
M  END

     RDKit          3D

121120  0  0  0  0  0  0  0  0999 V2000
  -12.6638    0.9332    0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9088    0.1971    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1093   -1.1152    1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3341   -2.3134    0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8965   -2.4677    0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9603   -1.7946    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0905   -2.5597   -0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1262   -1.9421   -1.5768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6062   -0.7437   -2.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7857   -1.6944   -0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9733   -0.7924    0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8662   -0.4147    1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6921    0.3007    0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7556   -0.3267   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6724    0.7212   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4678    1.1626   -1.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840    2.1626   -2.1197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1799    1.5366   -2.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5173    0.8187   -1.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1855    1.7549   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7343    2.8607   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647    2.8440   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828    2.0521   -1.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297    0.6169   -1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309    0.4297    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795    1.3812    0.8024 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0282   -0.8426    0.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6984   -0.9920    1.9588 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7967   -1.6228    2.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9946   -1.7617    1.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8289    0.4971   -1.7450 S   0  0  0  0  0  6  0  0  0  0  0  0
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   -2.9713    3.0195   -3.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5888   -1.6609   -0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1989    0.9341   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2396   -0.7987   -2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2245    0.5374   -3.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0231    0.8291   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0825    2.1309   -1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9863    0.0795   -3.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7995    5.6843   -4.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2132    4.5992   -4.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3154    6.0394   -3.6958 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
 18 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  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 48  1  0
 45 46  2  0
 45 47  2  0
 17 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  2  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  0
  5 63  1  0
  6 64  1  0
  7 65  1  0
  8 66  1  6
  9 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  0
 12 73  1  0
 13 74  1  0
 13 75  1  0
 14 76  1  0
 14 77  1  0
 15 78  1  0
 16 79  1  0
 17 80  1  1
 18 81  1  0
 18 82  1  0
 19 83  1  0
 19 84  1  0
 20 85  1  0
 20 86  1  0
 21 87  1  0
 21 88  1  0
 22 89  1  0
 22 90  1  0
 23 91  1  0
 23 92  1  0
 24 93  1  0
 24 94  1  0
 28 95  1  1
 29 96  1  0
 29 97  1  0
 29 98  1  0
 30 99  1  0
 30100  1  0
 31101  1  1
 32102  1  0
 33103  1  6
 34104  1  0
 35105  1  0
 35106  1  0
 36107  1  6
 37108  1  0
 38109  1  0
 38110  1  0
 39111  1  0
 39112  1  0
 41113  1  0
 43114  1  0
 43115  1  0
 44116  1  0
 44117  1  0
 48118  1  0
 51119  1  0
 51120  1  0
 51121  1  0
M  END


  Mrv1652309072204532D          

 52 51  0  0  1  0            999 V2000
   33.1302    7.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4612    7.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7086    7.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0397    7.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2871    7.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6181    6.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8655    7.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1965    6.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2801    5.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4439    7.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7749    6.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0223    6.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3533    6.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6007    6.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9317    6.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1791    6.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5102    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7576    6.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0886    6.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3360    6.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6670    5.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9144    6.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2454    5.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4928    6.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8238    5.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9075    4.7599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0712    5.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4022    5.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4859    4.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6496    5.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9807    5.2910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0643    4.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2281    5.6289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1444    6.4497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5591    5.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8065    5.4841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7229    6.3048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3849    5.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7159    4.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7995    4.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9633    5.1944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2943    4.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5417    5.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8728    4.5668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038    4.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3900    5.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3555    3.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5938    5.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3464    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0154    5.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4300    4.1805    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
 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  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 42 43  1  4  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
 17 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0242548

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H69NO12S/c1-4-5-6-9-14-19-32(41)20-15-10-7-11-16-21-34(51-31(3)40)22-17-12-8-13-18-23-38(46)50-30(2)28-35(43)36(44)29-33(42)24-25-37(45)39-26-27-52(47,48)49/h14,16,19,21,30,32-36,41-44H,4-13,15,17-18,20,22-29H2,1-3H3,(H,39,45)(H,47,48,49)/b19-14+,21-16+/t30?,32?,33-,34?,35+,36-/m1/s1

> <INCHI_KEY>
YKCSKYFYYUFOQO-GMJLEXSOSA-N

> <FORMULA>
C38H69NO12S

> <MOLECULAR_WEIGHT>
764.03

> <EXACT_MASS>
763.45404784

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
87.19198364722641

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
3.7251979314917847

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.7018845151589566

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2043008151827213

> <JCHEM_PKA_STRONGEST_BASIC>
5.741819891656952

> <JCHEM_POLAR_SURFACE_AREA>
220.47999999999996

> <JCHEM_REFRACTIVITY>
202.57940000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      61.843  14.292   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      60.594  13.391   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      59.189  14.022   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      57.941  13.121   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      56.536  13.752   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      55.287  12.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      53.882  13.481   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      52.633  12.580   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      52.790  11.048   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      51.229  13.211   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      49.980  12.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      48.575  12.941   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      47.326  12.039   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      45.921  12.670   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      44.673  11.769   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      43.268  12.400   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      42.019  11.499   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      40.614  12.130   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      39.365  11.228   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.960  11.859   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.712  10.958   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      35.307  11.589   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      34.058  10.688   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.653  11.318   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.404  10.417   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      31.561   8.885   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      30.000  11.048   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      28.751  10.147   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.907   8.615   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      27.346  10.778   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.097   9.876   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      26.253   8.344   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      24.692  10.507   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      24.536  12.039   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      23.444   9.606   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.039  10.237   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      21.883  11.769   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      20.790   9.336   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.385   9.967   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.136   9.065   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      18.292   7.533   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0      16.732   9.696   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      15.483   8.795   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.078   9.426   0.000  0.00  0.00           C+0
HETATM   45  S   UNK     0      12.829   8.525   0.000  0.00  0.00           S+0
HETATM   46  O   UNK     0      11.580   7.623   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      11.928   9.773   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      13.730   7.276   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      42.175   9.967   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      43.580   9.336   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      44.829  10.237   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      43.736   7.804   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   49                                                  
CONECT   18   17   19                                                       
CONECT   19   18   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   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45                                                            
CONECT   49   17   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  102    0
END

View in JSmol

Synonyms

Value	Source
Carteriosulfonate b	Generator
Carteriosulphonate b	Generator
Carteriosulphonic acid b	Generator

Chemical Formula

C₃₈H₆₉NO₁₂S

Average Mass

764.0300 Da

Monoisotopic Mass

763.45405 Da

IUPAC Name

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

Traditional Name

(4R,6R,7S)-9-{[(10E,18E)-9-(acetyloxy)-17-hydroxytetracosa-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(CCCCCCCC(=O)OC(C)C[C@H](O)[C@H](O)C[C@H](O)CCC(O)=NCCS(O)(=O)=O)OC(C)=O

InChI Identifier

InChI=1S/C38H69NO12S/c1-4-5-6-9-14-19-32(41)20-15-10-7-11-16-21-34(51-31(3)40)22-17-12-8-13-18-23-38(46)50-30(2)28-35(43)36(44)29-33(42)24-25-37(45)39-26-27-52(47,48)49/h14,16,19,21,30,32-36,41-44H,4-13,15,17-18,20,22-29H2,1-3H3,(H,39,45)(H,47,48,49)/b19-14+,21-16+/t30?,32?,33-,34?,35+,36-/m1/s1

InChI Key

YKCSKYFYYUFOQO-GMJLEXSOSA-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
Dicarboxylic acid or derivatives
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
Hydrocarbon derivative
Organonitrogen compound
Organic oxide
Organopnictogen 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	3.73	ChemAxon
pKa (Strongest Acidic)	-1.2	ChemAxon
pKa (Strongest Basic)	5.74	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	220.48 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	202.58 m³·mol⁻¹	ChemAxon
Polarizability	87.19 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

24700332

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44480220

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-(acetyloxy)-17-hydroxytetracosa-10,18-dienoyl]oxy}-4,6,7-trihydroxy-n-(2-sulfoethyl)decanimidic acid (NP0242548)

MOL for NP0242548 ((4r,6r,7s)-9-{[(10e,18e)-9-(acetyloxy)-17-hydroxytetracosa-10,18-dienoyl]oxy}-4,6,7-trihydroxy-n-(2-sulfoethyl)decanimidic acid)

3D MOL for NP0242548 ((4r,6r,7s)-9-{[(10e,18e)-9-(acetyloxy)-17-hydroxytetracosa-10,18-dienoyl]oxy}-4,6,7-trihydroxy-n-(2-sulfoethyl)decanimidic acid)

3D SDF for NP0242548 ((4r,6r,7s)-9-{[(10e,18e)-9-(acetyloxy)-17-hydroxytetracosa-10,18-dienoyl]oxy}-4,6,7-trihydroxy-n-(2-sulfoethyl)decanimidic acid)

3D-SDF for NP0242548 ((4r,6r,7s)-9-{[(10e,18e)-9-(acetyloxy)-17-hydroxytetracosa-10,18-dienoyl]oxy}-4,6,7-trihydroxy-n-(2-sulfoethyl)decanimidic acid)

PDB for NP0242548 ((4r,6r,7s)-9-{[(10e,18e)-9-(acetyloxy)-17-hydroxytetracosa-10,18-dienoyl]oxy}-4,6,7-trihydroxy-n-(2-sulfoethyl)decanimidic acid)

3D PDB for NP0242548 ((4r,6r,7s)-9-{[(10e,18e)-9-(acetyloxy)-17-hydroxytetracosa-10,18-dienoyl]oxy}-4,6,7-trihydroxy-n-(2-sulfoethyl)decanimidic acid)

SMILES for NP0242548 ((4r,6r,7s)-9-{[(10e,18e)-9-(acetyloxy)-17-hydroxytetracosa-10,18-dienoyl]oxy}-4,6,7-trihydroxy-n-(2-sulfoethyl)decanimidic acid)

INCHI for NP0242548 ((4r,6r,7s)-9-{[(10e,18e)-9-(acetyloxy)-17-hydroxytetracosa-10,18-dienoyl]oxy}-4,6,7-trihydroxy-n-(2-sulfoethyl)decanimidic acid)

Structure for NP0242548 ((4r,6r,7s)-9-{[(10e,18e)-9-(acetyloxy)-17-hydroxytetracosa-10,18-dienoyl]oxy}-4,6,7-trihydroxy-n-(2-sulfoethyl)decanimidic acid)

3D Structure for NP0242548 ((4r,6r,7s)-9-{[(10e,18e)-9-(acetyloxy)-17-hydroxytetracosa-10,18-dienoyl]oxy}-4,6,7-trihydroxy-n-(2-sulfoethyl)decanimidic acid)