NP-MRD: Showing NP-Card for (-)-Purgic acid A (NP0078076)

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Record Information

Version

2.0

Created at

2022-04-28 23:12:25 UTC

Updated at

2022-04-28 23:12:25 UTC

NP-MRD ID

NP0078076

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Purgic acid A

Description

(11R)-11-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6S)-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-12-methyltridecanoic acid 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. (-)-Purgic acid A is found in Ipomoea purga . Based on a literature review very few articles have been published on (11R)-11-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6S)-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-12-methyltridecanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292201122D          

 79 84  0  0  1  0            999 V2000
   17.4863   -3.1811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2658   -2.9110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4218   -2.1009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7981   -1.5608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0186   -1.8308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8626   -2.6410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0831   -2.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9540   -0.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3304   -0.2106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4863    0.5996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8626    1.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0831    0.8696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9272    0.0595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5508   -0.4806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3949   -1.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1476   -0.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4595    1.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6799    1.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2658    0.8696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4218    1.6797    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7981    2.2198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9540    3.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7336    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3572    2.7599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2013    1.9498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8249    1.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1368    3.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8895    4.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0186    1.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3949    2.4899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6154    2.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9917    2.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2122    2.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5885    3.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8090    2.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1853    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4058    3.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7821    3.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3790    3.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5994    3.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5349    4.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5508    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9272    3.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3304    3.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2013   -1.8308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8895   -3.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6690   -3.1811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8249   -2.3709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6045   -2.1009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2281   -2.6410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0722   -3.4511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2927   -3.7212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1368   -4.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7604   -5.0714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6045   -5.8815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2281   -6.4216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0077   -6.1516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1636   -5.3414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5400   -4.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9432   -5.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6313   -6.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0722   -7.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8249   -6.1516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6959   -3.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0077   -2.3709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7604   -1.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5400   -1.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3304   -3.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5508   -4.2612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3949   -5.0714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6154   -5.3414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9917   -4.8013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1476   -3.9912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9272   -3.7212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240   -3.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2122   -5.0714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4595   -6.1516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0186   -5.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  4  8  1  1  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 13 16  1  6  0  0  0
 12 17  1  1  0  0  0
 17 18  1  0  0  0  0
 10 19  1  1  0  0  0
 20 19  1  1  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
 20 25  1  0  0  0  0
 25 26  1  6  0  0  0
 24 27  1  1  0  0  0
 23 28  1  6  0  0  0
 21 29  1  6  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 30 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
  3 46  1  6  0  0  0
  2 47  1  6  0  0  0
 48 47  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 48 53  1  0  0  0  0
 53 54  1  1  0  0  0
 55 54  1  6  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 55 60  1  0  0  0  0
 59 61  1  6  0  0  0
 58 62  1  1  0  0  0
 57 63  1  6  0  0  0
 56 64  1  1  0  0  0
 52 65  1  6  0  0  0
 51 66  1  6  0  0  0
 50 67  1  6  0  0  0
 67 68  1  0  0  0  0
  1 69  1  1  0  0  0
 70 69  1  1  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 70 75  1  0  0  0  0
 74 76  1  1  0  0  0
 73 77  1  1  0  0  0
 72 78  1  1  0  0  0
 71 79  1  6  0  0  0
M  END

     RDKit          3D

167172  0  0  0  0  0  0  0  0999 V2000
    7.7410    1.9400   -3.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2826    1.7278   -3.4867 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5219    1.2394   -4.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083    0.8789   -2.2298 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7512    1.6604   -1.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825    1.0998    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4908   -0.2417    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8503   -0.2498   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0010    0.4365    0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6506    0.0046    1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2066   -0.0753    2.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8659    1.1300    3.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6960    1.9654    3.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4299    1.2318    3.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4678    0.0286    4.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1972    1.7718    3.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515    0.6099   -2.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351   -0.7188   -2.1080 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7852   -0.9238   -3.3902 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7593   -2.2578   -3.6794 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9516   -2.4141   -4.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716   -3.1724   -2.6697 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6682   -4.4832   -2.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3116   -2.6649   -1.2468 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2258   -3.1459   -0.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3602   -1.1678   -1.1497 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5075   -0.7775    0.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.1418    0.4532 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0225    1.4097    0.7334 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1884    2.1176    1.9864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1720    2.3004    1.8239 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134    0.7588    2.6082 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7384    0.7823    3.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5225   -0.3117    1.4951 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1988   -0.2662    0.9937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363   -1.3811    1.2951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6139   -2.1260    0.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2712   -1.3239   -0.8617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1186   -1.9948   -2.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605   -1.3357   -0.4696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5251   -0.8961   -1.5493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2253   -1.9311   -2.1820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9153   -2.1189   -3.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3912   -1.2354   -4.4095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2775   -0.3666   -4.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4466   -0.3086   -3.8351 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8716    0.6951   -3.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4310   -1.1214   -3.0171 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.2895   -3.0285   -1.5715 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1159   -0.6567    1.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5272    0.5797    1.8953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1191    0.7323    3.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5565    1.9047    3.8239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3063    1.6828    5.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7587    2.8689    5.7013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1476    2.9448    2.9524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9674    3.7569    3.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9606    2.4835    1.7939 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292201122D          

 79 84  0  0  1  0            999 V2000
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   20.1368   -4.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7604   -5.0714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6045   -5.8815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2281   -6.4216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0077   -6.1516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1636   -5.3414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5400   -4.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9432   -5.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6313   -6.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0722   -7.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8249   -6.1516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6959   -3.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0077   -2.3709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7604   -1.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5400   -1.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3304   -3.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5508   -4.2612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3949   -5.0714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6154   -5.3414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9917   -4.8013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1476   -3.9912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9272   -3.7212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240   -3.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2122   -5.0714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4595   -6.1516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0186   -5.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  4  8  1  1  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 13 16  1  6  0  0  0
 12 17  1  1  0  0  0
 17 18  1  0  0  0  0
 10 19  1  1  0  0  0
 20 19  1  1  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
 20 25  1  0  0  0  0
 25 26  1  6  0  0  0
 24 27  1  1  0  0  0
 23 28  1  6  0  0  0
 21 29  1  6  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 30 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
  3 46  1  6  0  0  0
  2 47  1  6  0  0  0
 48 47  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 48 53  1  0  0  0  0
 53 54  1  1  0  0  0
 55 54  1  6  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 55 60  1  0  0  0  0
 59 61  1  6  0  0  0
 58 62  1  1  0  0  0
 57 63  1  6  0  0  0
 56 64  1  1  0  0  0
 52 65  1  6  0  0  0
 51 66  1  6  0  0  0
 50 67  1  6  0  0  0
 67 68  1  0  0  0  0
  1 69  1  1  0  0  0
 70 69  1  1  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 70 75  1  0  0  0  0
 74 76  1  1  0  0  0
 73 77  1  1  0  0  0
 72 78  1  1  0  0  0
 71 79  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0078076

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H](CCCCCCCCCC(O)=O)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C50H88O29/c1-18(2)23(14-12-10-8-7-9-11-13-15-26(53)54)72-48-42(34(62)29(57)21(5)70-48)79-50-44(36(64)31(59)25(17-52)74-50)78-47-39(67)41(40(22(6)71-47)75-45-37(65)32(60)27(55)19(3)68-45)76-49-43(35(63)30(58)24(16-51)73-49)77-46-38(66)33(61)28(56)20(4)69-46/h18-25,27-52,55-67H,7-17H2,1-6H3,(H,53,54)/t19-,20-,21-,22+,23-,24-,25-,27+,28-,29-,30+,31-,32+,33+,34+,35+,36+,37-,38-,39-,40+,41+,42-,43-,44-,45+,46+,47+,48+,49+,50+/m1/s1

> <INCHI_KEY>
MJZMVDCPPLWVLX-UTXPMMMRSA-N

> <FORMULA>
C50H88O29

> <MOLECULAR_WEIGHT>
1153.225

> <EXACT_MASS>
1152.541126814

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_ATOM_COUNT>
167

> <JCHEM_AVERAGE_POLARIZABILITY>
117.17565639345284

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11R)-11-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6S)-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-12-methyltridecanoic acid

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
-2.5362429253333367

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.768202827841485

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019588915185

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676506702989543

> <JCHEM_POLAR_SURFACE_AREA>
451.5100000000001

> <JCHEM_REFRACTIVITY>
257.72670000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11R)-11-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6S)-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-12-methyltridecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      32.641  -5.938   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.096  -5.434   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      34.387  -3.922   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      33.223  -2.913   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      31.768  -3.418   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      31.477  -4.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.022  -5.434   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      33.514  -1.401   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      32.350  -0.393   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.641   1.119   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      31.477   2.127   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      30.022   1.623   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.731   0.111   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.895  -0.897   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      30.604  -2.409   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      28.276  -0.393   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      28.858   2.631   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      27.402   2.127   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      34.096   1.623   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      34.387   3.136   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.223   4.144   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      33.514   5.656   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      34.969   6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.133   5.152   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      35.842   3.640   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      37.007   2.631   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      37.589   5.656   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      35.260   7.672   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      31.768   3.640   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      30.604   4.648   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.149   4.144   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.985   5.152   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      26.529   4.648   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      25.365   5.656   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.910   5.152   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.746   6.160   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.291   5.656   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.127   6.664   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.507   7.168   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      16.052   6.664   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      17.798   8.680   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      30.895   6.160   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      29.731   7.168   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      32.350   6.664   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      35.842  -3.418   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      35.260  -6.442   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      36.716  -5.938   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      37.007  -4.426   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      38.462  -3.922   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      39.626  -4.930   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      39.335  -6.442   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      37.880  -6.946   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      37.589  -8.458   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      38.753  -9.467   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      38.462 -10.979   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      39.626 -11.987   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      41.081 -11.483   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      41.372  -9.971   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      40.208  -8.962   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      42.827  -9.467   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      42.245 -12.491   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      39.335 -13.499   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      37.007 -11.483   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      40.499  -7.450   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      41.081  -4.426   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      38.753  -2.409   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      40.208  -1.905   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      32.350  -7.450   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      30.895  -7.954   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      30.604  -9.467   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      29.149  -9.971   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      27.985  -8.962   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      28.276  -7.450   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      29.731  -6.946   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      27.111  -6.442   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      26.529  -9.467   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      28.858 -11.483   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      31.768 -10.475   0.000  0.00  0.00           O+0
CONECT    1    2    6   69                                                  
CONECT    2    1    3   47                                                  
CONECT    3    2    4   46                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16   13                                                            
CONECT   17   12   18                                                       
CONECT   18   17                                                            
CONECT   19   10   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   20   26                                                  
CONECT   26   25                                                            
CONECT   27   24                                                            
CONECT   28   23                                                            
CONECT   29   21   30                                                       
CONECT   30   29   31   43                                                  
CONECT   31   30   32                                                       
CONECT   32   31   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   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   30   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46    3                                                            
CONECT   47    2   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   67                                                  
CONECT   51   50   52   66                                                  
CONECT   52   51   53   65                                                  
CONECT   53   52   48   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57   64                                                  
CONECT   57   56   58   63                                                  
CONECT   58   57   59   62                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59   55                                                       
CONECT   61   59                                                            
CONECT   62   58                                                            
CONECT   63   57                                                            
CONECT   64   56                                                            
CONECT   65   52                                                            
CONECT   66   51                                                            
CONECT   67   50   68                                                       
CONECT   68   67                                                            
CONECT   69    1   70                                                       
CONECT   70   69   71   75                                                  
CONECT   71   70   72   79                                                  
CONECT   72   71   73   78                                                  
CONECT   73   72   74   77                                                  
CONECT   74   73   75   76                                                  
CONECT   75   74   70                                                       
CONECT   76   74                                                            
CONECT   77   73                                                            
CONECT   78   72                                                            
CONECT   79   71                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  168    0
END

View in JSmol

Synonyms

Value	Source
(11R)-11-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6S)-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-12-methyltridecanoate	Generator

Chemical Formula

C₅₀H₈₈O₂₉

Average Mass

1153.2250 Da

Monoisotopic Mass

1152.54113 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H](CCCCCCCCCC(O)=O)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O

InChI Identifier

InChI=1S/C50H88O29/c1-18(2)23(14-12-10-8-7-9-11-13-15-26(53)54)72-48-42(34(62)29(57)21(5)70-48)79-50-44(36(64)31(59)25(17-52)74-50)78-47-39(67)41(40(22(6)71-47)75-45-37(65)32(60)27(55)19(3)68-45)76-49-43(35(63)30(58)24(16-51)73-49)77-46-38(66)33(61)28(56)20(4)69-46/h18-25,27-52,55-67H,7-17H2,1-6H3,(H,53,54)/t19-,20-,21-,22+,23-,24-,25-,27+,28-,29-,30+,31-,32+,33+,34+,35+,36+,37-,38-,39-,40+,41+,42-,43-,44-,45+,46+,47+,48+,49+,50+/m1/s1

InChI Key

MJZMVDCPPLWVLX-UTXPMMMRSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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 purga	Plant	KNApSAcK

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

Oligosaccharide
Saccharolipid
Long-chain fatty acid
O-glycosyl compound
Glycosyl compound
Methyl-branched fatty acid
Hydroxy fatty acid
Heterocyclic fatty acid
Branched fatty acid
Fatty acyl
Fatty acid
Oxane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	-0.19	ALOGPS
logP	-2.5	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	29	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	451.51 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	257.73 m³·mol⁻¹	ChemAxon
Polarizability	117.18 Å³	ChemAxon
Number of Rings	6	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

Not Available

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

163105043

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Purgic acid A (NP0078076)

MOL for NP0078076 ((-)-Purgic acid A)

3D MOL for NP0078076 ((-)-Purgic acid A)

3D SDF for NP0078076 ((-)-Purgic acid A)

3D-SDF for NP0078076 ((-)-Purgic acid A)

PDB for NP0078076 ((-)-Purgic acid A)

3D PDB for NP0078076 ((-)-Purgic acid A)

SMILES for NP0078076 ((-)-Purgic acid A)

INCHI for NP0078076 ((-)-Purgic acid A)

Structure for NP0078076 ((-)-Purgic acid A)

3D Structure for NP0078076 ((-)-Purgic acid A)