NP-MRD: Showing NP-Card for 2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadec-9-enoate (NP0166133)

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Record Information

Version

2.0

Created at

2022-09-03 01:26:46 UTC

Updated at

2022-09-03 01:26:46 UTC

NP-MRD ID

NP0166133

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadec-9-enoate

Description

2-Hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadec-9-enoate belongs to the class of organic compounds known as glycosylmonoacylglycerols. These are glycosylglycerols carrying exactly one fatty acyl chain attached to the glycerol moiety through an ester linkage. 2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadec-9-enoate is found in Zingiber officinale. 2-Hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadec-9-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191514332D          

 47 48  0  0  0  0            999 V2000
  -11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  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  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 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
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  0  0  0  0
 28 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 26 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

     RDKit          3D

107108  0  0  0  0  0  0  0  0999 V2000
   14.2005    1.8050    1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9109    2.5218    1.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1869    2.8654    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    3.5803    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9317    2.7540    1.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6460    1.4157    0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6852    0.7003    1.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3569   -0.6925    1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7468   -0.5546   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5626   -0.9694   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5986   -1.6412    0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852   -0.8799    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285   -0.7241   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3313   -2.0688   -1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6999   -1.8740   -2.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982   -3.2084   -3.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216   -3.9632   -2.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682   -3.1370   -2.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777   -2.9528   -3.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -2.6526   -1.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644   -1.8624   -1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480   -0.5640   -1.8326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3470   -0.7080   -3.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4441    0.4775   -1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6910    0.2533   -1.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4569   -0.7528   -1.3374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5227   -0.1566   -0.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3677   -1.1684   -0.2594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1721   -0.8804    0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9414    0.2402    0.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7427    0.5972    1.8076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4398    1.8644    2.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3716    2.1583    3.3015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9192    3.3530    4.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7766    4.4884    3.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7215    2.4795    2.7083 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.6903    1.7738    3.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6816    1.9791    1.2638 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.9022    2.0959    0.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1895    0.5407    1.3569 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.9922   -0.1772    2.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2816   -1.3898   -1.4750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7368   -0.1103   -1.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3847   -1.8815   -2.5683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7694   -1.2701   -3.7715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9209   -1.7815   -2.3123 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2997   -1.5453   -3.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9092    1.8367    2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6085    2.3214    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9458    0.7426    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3533    1.7879    2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1815    3.3912    2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0179    1.9603   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8406    3.5436   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4222    3.7947   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0855    4.5245    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3555    2.5549    2.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9888    3.2957    1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5324    0.7970    0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2125    1.6388   -0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7199    1.2521    1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1456    0.6360    2.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3320   -1.2577    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7560   -1.1930    2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3943   -0.0550   -0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357   -0.7954   -1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3756   -2.6461    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9890   -1.7282    1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5145    0.1374    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091   -1.3441    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138   -0.1272   -1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918   -0.1466   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2807   -2.6312   -1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325   -2.6970   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7502   -1.3125   -2.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008   -1.3248   -3.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480   -3.7753   -3.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016   -3.0101   -4.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -4.1816   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138   -4.9360   -3.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174   -1.7723   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2868   -2.5543   -1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3941   -0.1073   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482   -0.1452   -3.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656    1.5137   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576    0.5116   -0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8762   -1.2542   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8211   -2.1106   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9019   -1.7402    1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5940   -0.8719    1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5331   -0.1376    2.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9071    3.1316    4.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6297    3.5558    4.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3659    5.2241    3.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9865    3.5484    2.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5931    2.0283    3.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9088    2.5677    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7597    2.3276   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3039    0.0734    0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4386   -0.9236    1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1156   -2.0655   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1600   -0.1377   -2.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6898   -2.9644   -2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0527   -1.3101   -4.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5826   -2.8114   -1.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779   -2.3556   -3.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
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 33 34  1  0
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 33 36  1  0
 36 37  1  0
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 40 41  1  0
 28 42  1  0
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 42 44  1  0
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 46 47  1  0
 46 26  1  0
 40 31  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
 10 66  1  0
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 11 68  1  0
 12 69  1  0
 12 70  1  0
 13 71  1  0
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 14 73  1  0
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 15 75  1  0
 15 76  1  0
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 16 78  1  0
 17 79  1  0
 17 80  1  0
 21 81  1  0
 21 82  1  0
 22 83  1  1
 23 84  1  0
 24 85  1  0
 24 86  1  0
 26 87  1  1
 28 88  1  1
 29 89  1  0
 29 90  1  0
 31 91  1  1
 33 92  1  1
 34 93  1  0
 34 94  1  0
 35 95  1  0
 36 96  1  6
 37 97  1  0
 38 98  1  6
 39 99  1  0
 40100  1  6
 41101  1  0
 42102  1  1
 43103  1  0
 44104  1  6
 45105  1  0
 46106  1  1
 47107  1  0
M  END


  Mrv1533004191514332D          

 47 48  0  0  0  0            999 V2000
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   -8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  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  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 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
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  0  0  0  0
 28 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 26 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0166133

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H60O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33/h9-10,22-24,26-35,37-42H,2-8,11-21H2,1H3

> <INCHI_KEY>
VROZOADUAPWACT-UHFFFAOYSA-N

> <FORMULA>
C33H60O14

> <MOLECULAR_WEIGHT>
680.829

> <EXACT_MASS>
680.398306612

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
77.01130351153856

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadec-9-enoate

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.0675842616666698

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.415189822309575

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.90285298327538

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999997

> <JCHEM_REFRACTIVITY>
169.25270000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0     -21.339 -21.560   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -20.005 -22.330   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -18.672 -21.560   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -17.338 -22.330   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -16.004 -21.560   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.670 -22.330   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.337 -21.560   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.003 -22.330   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.336 -22.330   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668 -22.330   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001 -22.330   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334 -22.330   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000 -21.560   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334 -22.330   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.334 -23.870   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.667 -21.560   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001 -22.330   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.335 -20.020   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.668 -22.330   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.002 -21.560   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.336 -22.330   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.669 -21.560   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.003 -22.330   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.337 -20.020   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      14.670 -17.710   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.004 -15.400   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      14.670 -14.630   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      17.338 -17.710   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      18.672 -16.940   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      18.672 -20.020   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      16.004 -20.020   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      16.004 -21.560   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      12.003 -23.870   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      13.337 -24.640   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      10.669 -24.640   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      10.669 -26.180   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       8.002 -24.640   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
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                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   46                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   42                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   40                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   31   41                                                  
CONECT   41   40                                                            
CONECT   42   28   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   26   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   96    0
END

View in JSmol

Synonyms

Value	Source
2-Hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadec-9-enoic acid	Generator

Chemical Formula

C₃₃H₆₀O₁₄

Average Mass

680.8290 Da

Monoisotopic Mass

680.39831 Da

IUPAC Name

2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadec-9-enoate

Traditional Name

2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadec-9-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H60O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33/h9-10,22-24,26-35,37-42H,2-8,11-21H2,1H3

InChI Key

VROZOADUAPWACT-UHFFFAOYSA-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
Zingiber officinale	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosylmonoacylglycerols. These are glycosylglycerols carrying exactly one fatty acyl chain attached to the glycerol moiety through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Glycosylglycerols

Direct Parent

Glycosylmonoacylglycerols

Alternative Parents

Substituents

Glycosylmonoacylglycerol
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Fatty acyl
Oxane
Carboxylic acid ester
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Primary alcohol
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	2.35	ALOGPS
logP	2.07	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	225.06 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	169.25 m³·mol⁻¹	ChemAxon
Polarizability	77.01 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

78407182

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadec-9-enoate (NP0166133)

MOL for NP0166133 (2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadec-9-enoate)

3D MOL for NP0166133 (2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadec-9-enoate)

3D SDF for NP0166133 (2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadec-9-enoate)

3D-SDF for NP0166133 (2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadec-9-enoate)

PDB for NP0166133 (2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadec-9-enoate)

3D PDB for NP0166133 (2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadec-9-enoate)

SMILES for NP0166133 (2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadec-9-enoate)

INCHI for NP0166133 (2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadec-9-enoate)

Structure for NP0166133 (2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadec-9-enoate)

3D Structure for NP0166133 (2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl octadec-9-enoate)