NP-MRD: Showing NP-Card for (1s,3s,4r,5s,6s,8s,10s,23s,24r,25r,26r)-4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-{[(2e)-3-phenylprop-2-enoyl]oxy}-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl (2z)-2-methylbut-2-enoate (NP0277869)

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Record Information

Version

2.0

Created at

2022-09-09 02:41:53 UTC

Updated at

2022-09-09 02:41:53 UTC

NP-MRD ID

NP0277869

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3s,4r,5s,6s,8s,10s,23s,24r,25r,26r)-4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-{[(2e)-3-phenylprop-2-enoyl]oxy}-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl (2z)-2-methylbut-2-enoate

Description

Ipomoeassin B belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. (1s,3s,4r,5s,6s,8s,10s,23s,24r,25r,26r)-4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-{[(2e)-3-phenylprop-2-enoyl]oxy}-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl (2z)-2-methylbut-2-enoate is found in Ipomoea squamosa. (1s,3s,4r,5s,6s,8s,10s,23s,24r,25r,26r)-4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-{[(2e)-3-phenylprop-2-enoyl]oxy}-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl (2z)-2-methylbut-2-enoate was first documented in 2007 (PMID: 17253696). Based on a literature review very few articles have been published on ipomoeassin B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092204412D          

 54 57  0  0  1  0            999 V2000
    4.0792    4.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8733    4.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4640    4.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2581    4.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2606    3.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8513    2.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4665    3.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631    2.4324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8539    1.8565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6480    2.0801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    1.0569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0624    0.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0378   -0.3185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6285   -0.8944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4252   -1.6940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310   -1.9176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4277   -2.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0184   -3.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150   -4.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403   -1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462   -1.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555   -0.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8614   -1.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706   -0.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4765   -0.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142   -0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083   -0.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892    0.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833    0.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867    1.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959    2.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808    1.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715    1.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2656    1.4092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8564    0.8333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690    2.2087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8783    2.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    3.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8758    3.8078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909    4.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6943    4.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036    5.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095    5.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188    5.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9221    6.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162    6.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3070    6.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4227   -0.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6260    0.1288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4201    0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0353    0.7047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2387    1.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2412    0.4810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1018    1.2942    0.0000 O   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  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 11 35  1  6  0  0  0
 34 36  1  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 14 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
 13 53  1  0  0  0  0
 53 54  1  6  0  0  0
M  END

     RDKit          3D

110113  0  0  0  0  0  0  0  0999 V2000
    4.5132   -6.3974   -2.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3619   -5.9207   -3.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505   -4.9077   -2.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921   -4.4086   -3.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9771   -4.2455   -1.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386   -4.5785   -0.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272   -3.1672   -1.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069   -2.4831    0.0843 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3613   -2.8292    1.0113 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7724   -2.9167    2.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   -1.8797    0.8516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5952   -2.2286   -0.2130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310   -2.7350    0.0652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7485   -1.8328    0.8382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6731   -0.5064    0.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8938   -0.0118    0.0001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8295    0.3160    1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049    1.3225    2.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3116    1.5906    3.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6019    1.2445   -0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7966    1.7147   -1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9822    3.1939   -1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687    3.9629   -1.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4773    5.0985   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    5.9608   -1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378    5.2099   -2.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144    4.8525   -3.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037    4.8888   -1.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1312    3.6167   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478    3.2287   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976    4.1919    0.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092    1.9107    0.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4065    0.9959   -0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3241   -0.4320   -0.4472 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.6780   -1.0691   -0.2295 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.5215    0.4751    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    0.3646   -0.9041 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2817    1.3298    1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3302    1.9805    0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1668    2.8604    1.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2543    3.4835    0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1004    4.3349    1.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8815    4.5950    2.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8025    3.9767    3.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9537    3.1176    2.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0515   -2.3490    0.6333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222   -3.4706    1.4750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5301   -3.9818    1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2266   -4.5559    0.9643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7875   -5.2155   -0.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2879   -5.0483   -0.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3425    0.9426    2.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4504    2.6505    3.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2396    1.0513    2.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7213    1.1554   -1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0023    1.4459    2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5790    1.8368   -0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4553    3.2997   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9497    4.8191    1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5279    5.2580    3.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6361    4.1847    4.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    2.6632    3.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5209   -5.0815    1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9069   -3.7409    2.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2220   -3.5401    0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690   -5.3359    1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9359   -4.5951   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2536   -4.1030    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427   -4.6120   -0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 20  1  0
 20 21  1  0
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 22 23  1  0
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 26 28  1  0
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 11  9  1  0
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  7  5  1  0
  5  6  2  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  2  1  1  0
  8 36  1  0
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 37 38  1  0
 38 39  2  0
 38 40  1  0
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 15 16  1  0
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 29 90  1  0
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 33 92  1  0
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 34 94  1  6
 11 65  1  1
 13 66  1  6
 53109  1  1
 54110  1  0
 51107  1  1
 52108  1  0
 49103  1  1
 50104  1  0
 50105  1  0
 50106  1  0
 14 67  1  1
  9 63  1  6
 10 64  1  0
  8 62  1  1
  4 59  1  0
  4 60  1  0
  4 61  1  0
  2 58  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
 36 95  1  6
 40 96  1  0
 41 97  1  0
 43 98  1  0
 44 99  1  0
 45100  1  0
 46101  1  0
 47102  1  0
M  END


  Mrv1652309092204412D          

 54 57  0  0  1  0            999 V2000
    4.0792    4.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8733    4.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4640    4.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2581    4.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2606    3.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8513    2.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4665    3.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631    2.4324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8539    1.8565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6480    2.0801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    1.0569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0624    0.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0378   -0.3185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6285   -0.8944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4252   -1.6940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310   -1.9176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4277   -2.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0184   -3.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150   -4.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403   -1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462   -1.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555   -0.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8614   -1.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706   -0.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4765   -0.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142   -0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083   -0.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892    0.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833    0.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867    1.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959    2.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808    1.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715    1.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2656    1.4092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8564    0.8333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690    2.2087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8783    2.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    3.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8758    3.8078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909    4.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6943    4.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036    5.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095    5.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188    5.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9221    6.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162    6.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3070    6.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4227   -0.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6260    0.1288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4201    0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0353    0.7047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2387    1.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2412    0.4810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1018    1.2942    0.0000 O   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  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 11 35  1  6  0  0  0
 34 36  1  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 14 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
 13 53  1  0  0  0  0
 53 54  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0277869

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC[C@H]1CCCCCCC(=O)CCC(=O)OC[C@@H]2O[C@@H](O[C@H]3[C@H](O)[C@H](O)[C@H](C)O[C@@H]3O1)[C@H](O)[C@@H](OC(=O)C(\C)=C/C)[C@@H]2OC(=O)\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O14/c1-5-14-28-18-13-8-7-12-17-27(41)20-22-30(42)48-23-29-35(52-31(43)21-19-26-15-10-9-11-16-26)36(53-38(47)24(3)6-2)34(46)39(51-29)54-37-33(45)32(44)25(4)49-40(37)50-28/h6,9-11,15-16,19,21,25,28-29,32-37,39-40,44-46H,5,7-8,12-14,17-18,20,22-23H2,1-4H3/b21-19+,24-6-/t25-,28-,29-,32+,33+,34+,35+,36+,37-,39-,40+/m0/s1

> <INCHI_KEY>
JMFPDJPZDSGILZ-ZUMWTAEOSA-N

> <FORMULA>
C40H56O14

> <MOLECULAR_WEIGHT>
760.874

> <EXACT_MASS>
760.367006483

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
80.12010383568436

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,4R,5S,6S,8S,10S,23S,24R,25R,26R)-4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-{[(2E)-3-phenylprop-2-enoyl]oxy}-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0^{3,8}]heptacosan-25-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_LOGP>
6.218046948

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.886085524111124

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.195224498812577

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612479403310746

> <JCHEM_POLAR_SURFACE_AREA>
193.57999999999998

> <JCHEM_REFRACTIVITY>
193.3807

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,4R,5S,6S,8S,10S,23S,24R,25R,26R)-4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-{[(2E)-3-phenylprop-2-enoyl]oxy}-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0^{3,8}]heptacosan-25-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       7.614   8.600   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.097   9.018   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.199   7.943   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.682   8.360   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.820   6.450   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.923   5.375   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       8.337   6.033   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.958   4.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.061   3.465   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.543   3.883   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.681   1.973   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.450   1.460   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.404  -0.595   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.507  -1.670   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.127  -3.162   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.645  -3.579   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.265  -5.072   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.368  -6.147   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.988  -7.639   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.542  -2.504   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.060  -2.922   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.957  -1.847   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.475  -2.264   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.372  -1.189   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.890  -1.607   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.213  -0.532   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.696  -0.949   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.166   0.961   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.649   1.378   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.028   2.871   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.926   3.946   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.511   3.288   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.613   2.213   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.096   2.631   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.199   1.555   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.475   4.123   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.373   5.198   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.752   6.690   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.235   7.108   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.650   7.765   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.029   9.258   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.927  10.333   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.444   9.916   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.342  10.991   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.721  12.483   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.204  12.900   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.306  11.825   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      11.989  -1.252   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      12.369   0.240   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.851   0.658   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.266   1.315   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      11.646   2.808   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       9.784   0.898   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       9.523   2.416   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   36                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   35                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   53                                                  
CONECT   14   13   15   48                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   16   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34   11                                                       
CONECT   36   34    8   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   42                                                       
CONECT   48   14   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   13   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₆O₁₄

Average Mass

760.8740 Da

Monoisotopic Mass

760.36701 Da

IUPAC Name

(1S,3S,4R,5S,6S,8S,10S,23S,24R,25R,26R)-4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-{[(2E)-3-phenylprop-2-enoyl]oxy}-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0^{3,8}]heptacosan-25-yl (2Z)-2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC[C@H]1CCCCCCC(=O)CCC(=O)OC[C@@H]2O[C@@H](O[C@H]3[C@H](O)[C@H](O)[C@H](C)O[C@@H]3O1)[C@H](O)[C@@H](OC(=O)C(\C)=C/C)[C@@H]2OC(=O)\C=C\C1=CC=CC=C1

InChI Identifier

InChI=1S/C40H56O14/c1-5-14-28-18-13-8-7-12-17-27(41)20-22-30(42)48-23-29-35(52-31(43)21-19-26-15-10-9-11-16-26)36(53-38(47)24(3)6-2)34(46)39(51-29)54-37-33(45)32(44)25(4)49-40(37)50-28/h6,9-11,15-16,19,21,25,28-29,32-37,39-40,44-46H,5,7-8,12-14,17-18,20,22-23H2,1-4H3/b21-19+,24-6-/t25-,28-,29-,32+,33+,34+,35+,36+,37-,39-,40+/m0/s1

InChI Key

JMFPDJPZDSGILZ-ZUMWTAEOSA-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
Ipomoea squamosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Not Available

Direct Parent

Saccharolipids

Alternative Parents

Substituents

Saccharolipid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Macrolide
Alkyl glycoside
Cinnamic acid or derivatives
Cinnamic acid ester
Disaccharide
Tricarboxylic acid or derivatives
Styrene
Fatty acid ester
Benzenoid
Oxane
Fatty acyl
Monocyclic benzene moiety
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Cyclic ketone
Secondary alcohol
Ketone
Lactone
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Aldehyde
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	6.22	ChemAxon
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	193.58 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	193.38 m³·mol⁻¹	ChemAxon
Polarizability	80.12 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00042622

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102397821

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Furstner A, Nagano T: Total syntheses of ipomoeassin B and E. J Am Chem Soc. 2007 Feb 21;129(7):1906-7. doi: 10.1021/ja068901g. Epub 2007 Jan 25. [PubMed:17253696 ]
LOTUS database [Link]

Showing NP-Card for (1s,3s,4r,5s,6s,8s,10s,23s,24r,25r,26r)-4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-{[(2e)-3-phenylprop-2-enoyl]oxy}-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl (2z)-2-methylbut-2-enoate (NP0277869)

MOL for NP0277869 ((1s,3s,4r,5s,6s,8s,10s,23s,24r,25r,26r)-4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-{[(2e)-3-phenylprop-2-enoyl]oxy}-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl (2z)-2-methylbut-2-enoate)

3D MOL for NP0277869 ((1s,3s,4r,5s,6s,8s,10s,23s,24r,25r,26r)-4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-{[(2e)-3-phenylprop-2-enoyl]oxy}-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl (2z)-2-methylbut-2-enoate)

3D SDF for NP0277869 ((1s,3s,4r,5s,6s,8s,10s,23s,24r,25r,26r)-4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-{[(2e)-3-phenylprop-2-enoyl]oxy}-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl (2z)-2-methylbut-2-enoate)

3D-SDF for NP0277869 ((1s,3s,4r,5s,6s,8s,10s,23s,24r,25r,26r)-4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-{[(2e)-3-phenylprop-2-enoyl]oxy}-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl (2z)-2-methylbut-2-enoate)

PDB for NP0277869 ((1s,3s,4r,5s,6s,8s,10s,23s,24r,25r,26r)-4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-{[(2e)-3-phenylprop-2-enoyl]oxy}-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl (2z)-2-methylbut-2-enoate)

3D PDB for NP0277869 ((1s,3s,4r,5s,6s,8s,10s,23s,24r,25r,26r)-4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-{[(2e)-3-phenylprop-2-enoyl]oxy}-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl (2z)-2-methylbut-2-enoate)

SMILES for NP0277869 ((1s,3s,4r,5s,6s,8s,10s,23s,24r,25r,26r)-4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-{[(2e)-3-phenylprop-2-enoyl]oxy}-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl (2z)-2-methylbut-2-enoate)

INCHI for NP0277869 ((1s,3s,4r,5s,6s,8s,10s,23s,24r,25r,26r)-4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-{[(2e)-3-phenylprop-2-enoyl]oxy}-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl (2z)-2-methylbut-2-enoate)

Structure for NP0277869 ((1s,3s,4r,5s,6s,8s,10s,23s,24r,25r,26r)-4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-{[(2e)-3-phenylprop-2-enoyl]oxy}-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl (2z)-2-methylbut-2-enoate)

3D Structure for NP0277869 ((1s,3s,4r,5s,6s,8s,10s,23s,24r,25r,26r)-4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-{[(2e)-3-phenylprop-2-enoyl]oxy}-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl (2z)-2-methylbut-2-enoate)