NP-MRD: Showing NP-Card for (3s,4z,6e,8z,10e,12z,14s,15s,16r,17s,18s,21s,23r,24s,25r,26r,27s,28r,30e)-15,17,21,25,27-pentahydroxy-3,23-dimethoxy-14,16,18,24,26,28,30-heptamethyldotriaconta-4,6,8,10,12,30-hexaenoic acid (NP0321791)

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Record Information

Version

2.0

Created at

2022-09-12 00:11:07 UTC

Updated at

2022-09-12 00:11:08 UTC

NP-MRD ID

NP0321791

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,4z,6e,8z,10e,12z,14s,15s,16r,17s,18s,21s,23r,24s,25r,26r,27s,28r,30e)-15,17,21,25,27-pentahydroxy-3,23-dimethoxy-14,16,18,24,26,28,30-heptamethyldotriaconta-4,6,8,10,12,30-hexaenoic acid

Description

Spirangien Q belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. (3s,4z,6e,8z,10e,12z,14s,15s,16r,17s,18s,21s,23r,24s,25r,26r,27s,28r,30e)-15,17,21,25,27-pentahydroxy-3,23-dimethoxy-14,16,18,24,26,28,30-heptamethyldotriaconta-4,6,8,10,12,30-hexaenoic acid is found in Sorangium cellulosum. Based on a literature review very few articles have been published on Spirangien Q.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122202112D          

 50 49  0  0  1  0            999 V2000
    6.5191   -3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -5.0013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6625   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770   -5.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3770   -6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -5.0013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0914   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059   -5.4138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8059   -6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204   -5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5204   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349   -5.4138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9493   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638   -5.4138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6638   -6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   -5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8072   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   -5.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5217   -6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362   -5.0013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2362   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   -5.4138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9506   -6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   -5.0013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6651   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085   -3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085   -2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230   -2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374   -2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519   -2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664   -2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809   -2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809   -1.7013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.6664   -1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664   -0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519   -0.0513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809   -0.0513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953   -1.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098   -1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349   -6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493   -6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  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  2  0  0  0  0
 44 46  1  0  0  0  0
 42 47  1  6  0  0  0
 47 48  1  0  0  0  0
 16 49  1  1  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          3D

120119  0  0  0  0  0  0  0  0999 V2000
  -10.5999   -0.9816    5.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0657   -0.1514    4.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4917   -0.3464    2.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5187   -1.3952    2.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8995    0.5265    1.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0629   -0.0671    0.8893 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9062   -0.9450    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5487    1.1091    0.1090 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6018    1.9474   -0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6282    0.8310   -1.0541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2538    0.1213   -2.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0222    2.1355   -1.5146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5354    2.8370   -0.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9908    2.1963   -2.5294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3745    2.1836   -3.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6070    1.5661   -2.2310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5027    0.1996   -2.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3031   -0.6601   -2.4664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7214   -1.9583   -3.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446   -0.3705   -3.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520    0.7379   -2.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147    0.8250   -1.4912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3645    2.0733   -1.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786   -0.3587   -1.1856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2971   -1.5747   -1.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176   -0.2441    0.1172 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0963   -0.5918    1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570   -1.3273    0.2360 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6091   -2.5840   -0.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189   -1.1348   -0.7256 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7018    0.2580   -0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3092   -2.1830   -0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5263   -2.0678   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0890   -0.8347    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3919   -0.8452    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9753    0.3893    1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2317    0.4276    1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0437   -0.7643    1.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3358   -0.7407    1.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0937   -1.9473    1.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3435   -1.9707    1.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2336   -0.9826    2.4663 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0231    0.4224    2.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9084    1.3578    1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7244    2.5790    1.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9793    1.0368    0.2880 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4660   -1.0583    1.6863 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4752   -1.6300    2.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957    2.4679   -2.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1452    3.2655   -1.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9866   -0.8297    6.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5366   -2.0362    5.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6371   -0.7036    5.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3292    0.6150    4.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0287   -2.3319    2.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3530   -1.1399    2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0289   -1.5343    3.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2280    1.2833    2.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6835    1.1687    1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2045   -0.6612    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2449   -0.4169   -0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8601   -1.2498    0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4270   -1.9073   -0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9174    1.7271    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2533    2.8541   -0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8048    0.2031   -0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1241    0.6087   -2.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4680    0.1755   -3.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3441   -0.9862   -2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8679    2.8189   -1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3681    3.7553   -0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6695    3.3740   -2.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1275    1.2923   -4.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5026    2.2841   -3.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0484    3.1199   -4.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4942    1.6627   -1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7524    0.0671   -3.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3736   -0.4477   -2.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2036   -0.9500   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905   -2.5928   -2.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388   -1.3427   -3.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117   -0.2544   -4.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843    0.4666   -3.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3665    1.7125   -3.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970    0.9249   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2805    2.9792   -1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245    1.9627   -2.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833    2.2252   -0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1392   -0.4557   -2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412   -2.2599   -1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403    0.7123    0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033   -1.5878    1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576   -0.5526    2.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145    0.2332    1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5509   -1.3984    1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787   -3.3127    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679   -1.4247   -1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660    0.7434   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456    0.3134   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    0.9638   -0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0004   -3.2321   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1865   -2.9745   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5976    0.1089    0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9061   -1.7604    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3827    1.3102    1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7056    1.3479    1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6726   -1.7080    1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6787    0.1822    2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6152   -2.8895    1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8135   -2.9993    1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6667   -1.4356    3.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2805    0.6720    3.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0053    0.7907    3.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4641    1.4838   -0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2090   -2.6794    2.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3825   -1.6207    1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7358   -1.1240    3.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9749    3.8339   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4041    3.9789   -2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7155    2.6231   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
 48 47  1  0
 47 42  1  0
 42 43  1  0
 43 44  1  0
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 42 41  1  0
 41 40  2  0
 40 39  1  0
 39 38  2  0
 38 37  1  0
 37 36  2  0
 36 35  1  0
 35 34  2  0
 34 33  1  0
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 30 28  1  0
 28 29  1  0
 28 26  1  0
 26 27  1  0
 26 24  1  0
 24 25  1  0
 24 22  1  0
 22 23  1  0
 22 21  1  0
 21 20  1  0
 20 18  1  0
 18 19  1  0
 18 17  1  0
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 16 49  1  0
 49 50  1  0
 16 14  1  0
 14 15  1  0
 14 12  1  0
 12 13  1  0
 12 10  1  0
 10 11  1  0
 10  8  1  0
  8  9  1  0
  8  6  1  0
  6  7  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  2  1  1  0
 48115  1  0
 48116  1  0
 48117  1  0
 42111  1  1
 43112  1  0
 43113  1  0
 46114  1  0
 41110  1  0
 40109  1  0
 39108  1  0
 38107  1  0
 37106  1  0
 36105  1  0
 35104  1  0
 34103  1  0
 33102  1  0
 32101  1  0
 30 97  1  6
 31 98  1  0
 31 99  1  0
 31100  1  0
 28 95  1  1
 29 96  1  0
 26 91  1  1
 27 92  1  0
 27 93  1  0
 27 94  1  0
 24 89  1  6
 25 90  1  0
 22 85  1  1
 23 86  1  0
 23 87  1  0
 23 88  1  0
 21 83  1  0
 21 84  1  0
 20 81  1  0
 20 82  1  0
 18 79  1  1
 19 80  1  0
 17 77  1  0
 17 78  1  0
 16 76  1  1
 50118  1  0
 50119  1  0
 50120  1  0
 14 72  1  1
 15 73  1  0
 15 74  1  0
 15 75  1  0
 12 70  1  6
 13 71  1  0
 10 66  1  1
 11 67  1  0
 11 68  1  0
 11 69  1  0
  8 64  1  1
  9 65  1  0
  6 60  1  1
  7 61  1  0
  7 62  1  0
  7 63  1  0
  5 58  1  0
  5 59  1  0
  4 55  1  0
  4 56  1  0
  4 57  1  0
  2 54  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
M  END


  Mrv1652309122202112D          

 50 49  0  0  1  0            999 V2000
    6.5191   -3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -5.0013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6625   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770   -5.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3770   -6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -5.0013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0914   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059   -5.4138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8059   -6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204   -5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5204   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349   -5.4138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9493   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638   -5.4138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6638   -6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   -5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8072   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   -5.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5217   -6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362   -5.0013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2362   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   -5.4138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9506   -6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   -5.0013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6651   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085   -3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085   -2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230   -2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374   -2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519   -2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664   -2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809   -2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809   -1.7013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.6664   -1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664   -0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519   -0.0513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809   -0.0513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953   -1.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098   -1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349   -6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493   -6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  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  2  0  0  0  0
 44 46  1  0  0  0  0
 42 47  1  6  0  0  0
 47 48  1  0  0  0  0
 16 49  1  1  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0321791

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H70O9/c1-11-27(2)24-30(5)40(47)33(8)41(48)31(6)36(50-10)25-34(42)23-22-29(4)39(46)32(7)38(45)28(3)20-18-16-14-12-13-15-17-19-21-35(49-9)26-37(43)44/h11-21,28-36,38-42,45-48H,22-26H2,1-10H3,(H,43,44)/b13-12-,16-14+,17-15+,20-18-,21-19-,27-11+/t28-,29-,30+,31+,32-,33+,34-,35+,36+,38-,39-,40-,41-/m0/s1

> <INCHI_KEY>
HZOUDIFUHLUPSN-OVMXKOPESA-N

> <FORMULA>
C41H70O9

> <MOLECULAR_WEIGHT>
707.002

> <EXACT_MASS>
706.501983834

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
82.99140520957795

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4Z,6E,8Z,10E,12Z,14S,15S,16R,17S,18S,21S,23R,24S,25R,26R,27S,28R,30E)-15,17,21,25,27-pentahydroxy-3,23-dimethoxy-14,16,18,24,26,28,30-heptamethyldotriaconta-4,6,8,10,12,30-hexaenoic acid

> <JCHEM_LOGP>
5.574264120666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.96303589040646

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.618822631680401

> <JCHEM_PKA_STRONGEST_BASIC>
-2.721589578245074

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
209.05170000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4Z,6E,8Z,10E,12Z,14S,15S,16R,17S,18S,21S,23R,24S,25R,26R,27S,28R,30E)-15,17,21,25,27-pentahydroxy-3,23-dimethoxy-14,16,18,24,26,28,30-heptamethyldotriaconta-4,6,8,10,12,30-hexaenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      12.169  -7.026   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.503  -7.796   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.503  -9.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.169 -10.106   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.836 -10.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.170  -9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.170  -7.796   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.504 -10.106   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      17.504 -11.646   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      18.837  -9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.837  -7.796   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.171 -10.106   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      20.171 -11.646   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      21.505  -9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.505  -7.796   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.838 -10.106   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.172  -9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.506 -10.106   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      25.506 -11.646   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      26.839  -9.336   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.173 -10.106   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.507  -9.336   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.507  -7.796   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      30.840 -10.106   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      30.840 -11.646   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      32.174  -9.336   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      32.174  -7.796   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      33.508 -10.106   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      33.508 -11.646   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      34.842  -9.336   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      34.842  -7.796   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      36.175 -10.106   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      37.509  -9.336   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      37.509  -7.796   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      38.843  -7.026   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      38.843  -5.486   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      40.176  -4.716   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      41.510  -5.486   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      42.844  -4.716   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      44.177  -5.486   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      45.511  -4.716   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      45.511  -3.176   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      44.177  -2.406   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      44.177  -0.866   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      42.844  -0.096   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      45.511  -0.096   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      46.845  -2.406   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      48.178  -3.176   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      22.838 -11.646   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      24.172 -12.416   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   49                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   42   48                                                       
CONECT   48   47                                                            
CONECT   49   16   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

C₄₁H₇₀O₉

Average Mass

707.0020 Da

Monoisotopic Mass

706.50198 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@@H](CC(O)=O)\C=C/C=C/C=C\C=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)CC[C@H](O)C[C@@H](OC)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H](C)C\C(C)=C\C

InChI Identifier

InChI=1S/C41H70O9/c1-11-27(2)24-30(5)40(47)33(8)41(48)31(6)36(50-10)25-34(42)23-22-29(4)39(46)32(7)38(45)28(3)20-18-16-14-12-13-15-17-19-21-35(49-9)26-37(43)44/h11-21,28-36,38-42,45-48H,22-26H2,1-10H3,(H,43,44)/b13-12-,16-14+,17-15+,20-18-,21-19-,27-11+/t28-,29-,30+,31+,32-,33+,34-,35+,36+,38-,39-,40-,41-/m0/s1

InChI Key

HZOUDIFUHLUPSN-OVMXKOPESA-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
Sorangium cellulosum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Branched fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Unsaturated fatty acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Polyol
Organic oxygen compound
Carbonyl group
Organic oxide
Alcohol
Organooxygen compound
Hydrocarbon derivative
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

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

78437264

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585483

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,4z,6e,8z,10e,12z,14s,15s,16r,17s,18s,21s,23r,24s,25r,26r,27s,28r,30e)-15,17,21,25,27-pentahydroxy-3,23-dimethoxy-14,16,18,24,26,28,30-heptamethyldotriaconta-4,6,8,10,12,30-hexaenoic acid (NP0321791)

MOL for NP0321791 ((3s,4z,6e,8z,10e,12z,14s,15s,16r,17s,18s,21s,23r,24s,25r,26r,27s,28r,30e)-15,17,21,25,27-pentahydroxy-3,23-dimethoxy-14,16,18,24,26,28,30-heptamethyldotriaconta-4,6,8,10,12,30-hexaenoic acid)

3D MOL for NP0321791 ((3s,4z,6e,8z,10e,12z,14s,15s,16r,17s,18s,21s,23r,24s,25r,26r,27s,28r,30e)-15,17,21,25,27-pentahydroxy-3,23-dimethoxy-14,16,18,24,26,28,30-heptamethyldotriaconta-4,6,8,10,12,30-hexaenoic acid)

3D SDF for NP0321791 ((3s,4z,6e,8z,10e,12z,14s,15s,16r,17s,18s,21s,23r,24s,25r,26r,27s,28r,30e)-15,17,21,25,27-pentahydroxy-3,23-dimethoxy-14,16,18,24,26,28,30-heptamethyldotriaconta-4,6,8,10,12,30-hexaenoic acid)

3D-SDF for NP0321791 ((3s,4z,6e,8z,10e,12z,14s,15s,16r,17s,18s,21s,23r,24s,25r,26r,27s,28r,30e)-15,17,21,25,27-pentahydroxy-3,23-dimethoxy-14,16,18,24,26,28,30-heptamethyldotriaconta-4,6,8,10,12,30-hexaenoic acid)

PDB for NP0321791 ((3s,4z,6e,8z,10e,12z,14s,15s,16r,17s,18s,21s,23r,24s,25r,26r,27s,28r,30e)-15,17,21,25,27-pentahydroxy-3,23-dimethoxy-14,16,18,24,26,28,30-heptamethyldotriaconta-4,6,8,10,12,30-hexaenoic acid)

3D PDB for NP0321791 ((3s,4z,6e,8z,10e,12z,14s,15s,16r,17s,18s,21s,23r,24s,25r,26r,27s,28r,30e)-15,17,21,25,27-pentahydroxy-3,23-dimethoxy-14,16,18,24,26,28,30-heptamethyldotriaconta-4,6,8,10,12,30-hexaenoic acid)

SMILES for NP0321791 ((3s,4z,6e,8z,10e,12z,14s,15s,16r,17s,18s,21s,23r,24s,25r,26r,27s,28r,30e)-15,17,21,25,27-pentahydroxy-3,23-dimethoxy-14,16,18,24,26,28,30-heptamethyldotriaconta-4,6,8,10,12,30-hexaenoic acid)

INCHI for NP0321791 ((3s,4z,6e,8z,10e,12z,14s,15s,16r,17s,18s,21s,23r,24s,25r,26r,27s,28r,30e)-15,17,21,25,27-pentahydroxy-3,23-dimethoxy-14,16,18,24,26,28,30-heptamethyldotriaconta-4,6,8,10,12,30-hexaenoic acid)

Structure for NP0321791 ((3s,4z,6e,8z,10e,12z,14s,15s,16r,17s,18s,21s,23r,24s,25r,26r,27s,28r,30e)-15,17,21,25,27-pentahydroxy-3,23-dimethoxy-14,16,18,24,26,28,30-heptamethyldotriaconta-4,6,8,10,12,30-hexaenoic acid)

3D Structure for NP0321791 ((3s,4z,6e,8z,10e,12z,14s,15s,16r,17s,18s,21s,23r,24s,25r,26r,27s,28r,30e)-15,17,21,25,27-pentahydroxy-3,23-dimethoxy-14,16,18,24,26,28,30-heptamethyldotriaconta-4,6,8,10,12,30-hexaenoic acid)