NP-MRD: Showing NP-Card for n-[(2s,3r,4s)-1,3-dihydroxy-5-(tetradecanoyloxy)-4-[(4z,7z)-undeca-4,7-dienoyloxy]pentan-2-yl]dodecanimidic acid (NP0226897)

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Record Information

Version

2.0

Created at

2022-09-06 06:05:01 UTC

Updated at

2022-09-06 06:05:02 UTC

NP-MRD ID

NP0226897

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(2s,3r,4s)-1,3-dihydroxy-5-(tetradecanoyloxy)-4-[(4z,7z)-undeca-4,7-dienoyloxy]pentan-2-yl]dodecanimidic acid

Description

Bathymodiolamide B belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. n-[(2s,3r,4s)-1,3-dihydroxy-5-(tetradecanoyloxy)-4-[(4z,7z)-undeca-4,7-dienoyloxy]pentan-2-yl]dodecanimidic acid is found in Bathymodiolus thermophilus. Based on a literature review very few articles have been published on Bathymodiolamide B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062208052D          

 50 49  0  0  1  0            999 V2000
    7.0350    5.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206    5.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4316    5.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2172    5.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3918    4.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7808    4.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9553    3.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7409    3.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3519    3.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121    2.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7011    2.2117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0977    2.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2722    1.7077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0578    1.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6688    2.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4544    1.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6290    0.9518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0654    2.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8510    2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4620    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2476    2.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8586    2.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6441    2.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2551    3.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0407    2.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6517    3.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4373    3.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0483    3.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8339    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4449    4.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6612    1.1534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8756    1.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8358    0.3471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6214    0.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2324    0.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2248   -0.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4392    0.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2646    0.8510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8282   -0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0426   -0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4316   -0.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6460   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0350   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2495   -0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6384   -1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529   -1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419   -1.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563   -1.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453   -2.0215    0.0000 C   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  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  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  6  0  0  0
 37 38  2  0  0  0  0
 38 39  1  4  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          3D

127126  0  0  0  0  0  0  0  0999 V2000
   -4.7869    7.4131    4.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7359    5.9932    3.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201    5.8381    3.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3248    6.7773    1.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1972    6.4299    0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1283    5.0291    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2764    4.8408   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2383    3.9647   -0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3139    3.0372    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3185    1.5946    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1487    1.1182   -0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1268   -0.1271   -0.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0555    1.8275   -0.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647    1.2722   -1.6332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8055    1.6926   -3.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6234    1.1900   -3.5754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946   -0.1062   -3.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362   -1.0102   -3.2356 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940   -0.4713   -4.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419   -1.8703   -4.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840   -2.9560   -4.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242   -4.3026   -4.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -4.6054   -2.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877   -5.9464   -2.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5198   -6.1228   -3.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785   -5.1558   -2.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9335   -5.0810   -1.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   -4.0825   -1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7420   -2.6930   -1.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5673   -2.0473   -0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272   -0.6482   -1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724    1.2124   -0.7535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1975    0.3563    0.3233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496    2.4908   -0.1750 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.9792   -2.8096    3.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2461   -2.6424    4.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5923   -1.2431    4.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2671    7.4291    5.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2693    8.0509    3.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7446    7.7872    4.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5984    5.7417    3.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3924   -2.1360    4.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663   -3.3188    3.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527   -0.8701    2.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124   -2.1359    1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690   -2.4740    2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296   -3.8608    2.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -3.0513    5.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1521   -3.2813    4.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7728   -0.5226    4.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7727   -1.2706    6.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7435   -1.2924    4.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044   -0.6998    3.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4299    1.3690    4.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420    0.8155    5.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1017    1.0187    4.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 30  1  0
 30 29  1  0
 29 28  1  0
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 23 22  1  0
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 13 11  1  0
 11 12  2  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
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  7  6  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
 14 32  1  0
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 46 47  1  0
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 49 50  1  0
 31 95  1  0
 31 96  1  0
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 15 69  1  0
 15 70  1  0
 14 68  1  6
 10 66  1  0
 10 67  1  0
  9 64  1  0
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  8 63  1  0
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  6 61  1  0
  5 59  1  0
  4 58  1  0
  3 56  1  0
  3 57  1  0
  2 54  1  0
  2 55  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
 32 98  1  6
 33 99  1  0
 34100  1  1
 35101  1  0
 35102  1  0
 36103  1  0
 39104  1  0
 40105  1  0
 40106  1  0
 41107  1  0
 41108  1  0
 42109  1  0
 42110  1  0
 43111  1  0
 43112  1  0
 44113  1  0
 44114  1  0
 45115  1  0
 45116  1  0
 46117  1  0
 46118  1  0
 47119  1  0
 47120  1  0
 48121  1  0
 48122  1  0
 49123  1  0
 49124  1  0
 50125  1  0
 50126  1  0
 50127  1  0
M  END


  Mrv1652309062208052D          

 50 49  0  0  1  0            999 V2000
    7.0350    5.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206    5.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4316    5.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2172    5.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3918    4.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7808    4.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9553    3.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7409    3.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3519    3.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121    2.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7011    2.2117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0977    2.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2722    1.7077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0578    1.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6688    2.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4544    1.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6290    0.9518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0654    2.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8510    2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4620    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2476    2.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8586    2.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6441    2.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2551    3.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0407    2.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6517    3.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4373    3.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0483    3.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8339    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4449    4.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6612    1.1534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8756    1.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8358    0.3471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6214    0.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2324    0.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2248   -0.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4392    0.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2646    0.8510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8282   -0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0426   -0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4316   -0.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6460   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0350   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2495   -0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6384   -1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529   -1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419   -1.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563   -1.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453   -2.0215    0.0000 C   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  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  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  6  0  0  0
 37 38  2  0  0  0  0
 38 39  1  4  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0226897

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CC\C=C/C\C=C/CCC)[C@H](O)[C@H](CO)N=C(O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H77NO7/c1-4-7-10-13-16-19-20-22-25-27-30-33-40(46)49-36-38(50-41(47)34-31-28-24-18-15-12-9-6-3)42(48)37(35-44)43-39(45)32-29-26-23-21-17-14-11-8-5-2/h12,15,24,28,37-38,42,44,48H,4-11,13-14,16-23,25-27,29-36H2,1-3H3,(H,43,45)/b15-12-,28-24-/t37-,38-,42+/m0/s1

> <INCHI_KEY>
YTZVSMIKWGYJCS-KTQSWVMESA-N

> <FORMULA>
C42H77NO7

> <MOLECULAR_WEIGHT>
708.078

> <EXACT_MASS>
707.570003823

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
88.81281140992436

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4S)-1,3-dihydroxy-5-(tetradecanoyloxy)-4-[(4Z,7Z)-undeca-4,7-dienoyloxy]pentan-2-yl]dodecanimidic acid

> <JCHEM_LOGP>
12.139822695000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.43114779296825

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.752299147035376

> <JCHEM_PKA_STRONGEST_BASIC>
2.6680075741853937

> <JCHEM_POLAR_SURFACE_AREA>
125.65

> <JCHEM_REFRACTIVITY>
207.30900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4S)-1,3-dihydroxy-5-(tetradecanoyloxy)-4-[(4Z,7Z)-undeca-4,7-dienoyloxy]pentan-2-yl]dodecanimidic 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      13.132  10.525   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.598  10.055   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.739  11.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.205  10.619   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.531   9.114   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.391   8.079   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.717   6.574   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.183   6.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.324   7.139   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.790   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.116   5.163   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      19.975   4.128   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      22.582   4.693   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      22.908   3.188   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.375   2.717   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      25.515   3.752   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      26.982   3.282   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      27.307   1.777   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      28.122   4.317   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.588   3.846   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.729   4.881   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      32.195   4.411   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      33.336   5.445   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      34.802   4.975   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      35.943   6.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      37.409   5.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      38.550   6.574   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      40.016   6.104   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      41.157   7.139   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      42.623   6.668   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      43.764   7.703   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.768   2.153   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      20.301   2.623   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      22.093   0.648   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.560   0.178   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      24.700   1.212   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0      20.953  -0.387   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      19.487   0.083   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      19.161   1.589   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      18.346  -0.951   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.880  -0.481   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.739  -1.516   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.273  -1.045   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.132  -2.080   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.666  -1.610   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.525  -2.645   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.059  -2.174   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.918  -3.209   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.452  -2.739   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.311  -3.773   0.000  0.00  0.00           C+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                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   32                                                  
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                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   14   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₇₇NO₇

Average Mass

708.0780 Da

Monoisotopic Mass

707.57000 Da

IUPAC Name

N-[(2S,3R,4S)-1,3-dihydroxy-5-(tetradecanoyloxy)-4-[(4Z,7Z)-undeca-4,7-dienoyloxy]pentan-2-yl]dodecanimidic acid

Traditional Name

N-[(2S,3R,4S)-1,3-dihydroxy-5-(tetradecanoyloxy)-4-[(4Z,7Z)-undeca-4,7-dienoyloxy]pentan-2-yl]dodecanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CC\C=C/C\C=C/CCC)[C@H](O)[C@H](CO)N=C(O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C42H77NO7/c1-4-7-10-13-16-19-20-22-25-27-30-33-40(46)49-36-38(50-41(47)34-31-28-24-18-15-12-9-6-3)42(48)37(35-44)43-39(45)32-29-26-23-21-17-14-11-8-5-2/h12,15,24,28,37-38,42,44,48H,4-11,13-14,16-23,25-27,29-36H2,1-3H3,(H,43,45)/b15-12-,28-24-/t37-,38-,42+/m0/s1

InChI Key

YTZVSMIKWGYJCS-KTQSWVMESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Bathymodiolus thermophilus	LOTUS Database	35616633

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
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Alcohol
Organonitrogen compound
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fatty acid ester (CHEBI:68036 )

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	12.14	ChemAxon
pKa (Strongest Acidic)	5.75	ChemAxon
pKa (Strongest Basic)	2.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	125.65 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	207.31 m³·mol⁻¹	ChemAxon
Polarizability	88.81 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

26348390

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54581064

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(2s,3r,4s)-1,3-dihydroxy-5-(tetradecanoyloxy)-4-[(4z,7z)-undeca-4,7-dienoyloxy]pentan-2-yl]dodecanimidic acid (NP0226897)

MOL for NP0226897 (n-[(2s,3r,4s)-1,3-dihydroxy-5-(tetradecanoyloxy)-4-[(4z,7z)-undeca-4,7-dienoyloxy]pentan-2-yl]dodecanimidic acid)

3D MOL for NP0226897 (n-[(2s,3r,4s)-1,3-dihydroxy-5-(tetradecanoyloxy)-4-[(4z,7z)-undeca-4,7-dienoyloxy]pentan-2-yl]dodecanimidic acid)

3D SDF for NP0226897 (n-[(2s,3r,4s)-1,3-dihydroxy-5-(tetradecanoyloxy)-4-[(4z,7z)-undeca-4,7-dienoyloxy]pentan-2-yl]dodecanimidic acid)

3D-SDF for NP0226897 (n-[(2s,3r,4s)-1,3-dihydroxy-5-(tetradecanoyloxy)-4-[(4z,7z)-undeca-4,7-dienoyloxy]pentan-2-yl]dodecanimidic acid)

PDB for NP0226897 (n-[(2s,3r,4s)-1,3-dihydroxy-5-(tetradecanoyloxy)-4-[(4z,7z)-undeca-4,7-dienoyloxy]pentan-2-yl]dodecanimidic acid)

3D PDB for NP0226897 (n-[(2s,3r,4s)-1,3-dihydroxy-5-(tetradecanoyloxy)-4-[(4z,7z)-undeca-4,7-dienoyloxy]pentan-2-yl]dodecanimidic acid)

SMILES for NP0226897 (n-[(2s,3r,4s)-1,3-dihydroxy-5-(tetradecanoyloxy)-4-[(4z,7z)-undeca-4,7-dienoyloxy]pentan-2-yl]dodecanimidic acid)

INCHI for NP0226897 (n-[(2s,3r,4s)-1,3-dihydroxy-5-(tetradecanoyloxy)-4-[(4z,7z)-undeca-4,7-dienoyloxy]pentan-2-yl]dodecanimidic acid)

Structure for NP0226897 (n-[(2s,3r,4s)-1,3-dihydroxy-5-(tetradecanoyloxy)-4-[(4z,7z)-undeca-4,7-dienoyloxy]pentan-2-yl]dodecanimidic acid)

3D Structure for NP0226897 (n-[(2s,3r,4s)-1,3-dihydroxy-5-(tetradecanoyloxy)-4-[(4z,7z)-undeca-4,7-dienoyloxy]pentan-2-yl]dodecanimidic acid)