NP-MRD: Showing NP-Card for 6-({2-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 6-{[3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoate (NP0321842)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-12 00:16:03 UTC

Updated at

2022-09-12 00:16:03 UTC

NP-MRD ID

NP0321842

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-({2-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 6-{[3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoate

Description

6-({2-[(3,7-Dimethylocta-1,6-dien-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 6-{[3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoate belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. 6-({2-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 6-{[3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoate is found in Viburnum orientale. 6-({2-[(3,7-Dimethylocta-1,6-dien-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 6-{[3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171505522D          

 55 57  0  0  0  0            999 V2000
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.0125    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
    8.5737   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1612   -8.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   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   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862   -7.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8112   -7.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  2  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  4  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 42 51  1  0  0  0  0
 51 52  1  0  0  0  0
 39 53  1  0  0  0  0
 53 54  2  0  0  0  0
 35 55  1  0  0  0  0
M  END

     RDKit          3D

115117  0  0  0  0  0  0  0  0999 V2000
    7.2685   -2.9090    3.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -2.4635    2.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0349   -1.0785    2.1232 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6845   -0.6934    3.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8252   -0.2082    1.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0226   -0.3326    0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437    0.4682    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936   -0.0124    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7005   -1.2795   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    0.7379    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667    1.7816    1.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044    0.2805   -0.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163    0.7775   -0.3280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9669   -0.3151    0.1458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8281    0.2043    1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196   -0.8849   -0.9070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746    0.1238   -1.4195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5172   -0.4969   -2.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5729   -0.8569   -1.3084 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8629   -0.1185   -1.6487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0487    1.0468   -0.9755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2007    1.0212   -0.1311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4420    0.8436   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0410   -0.1929    0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1361   -0.2066    1.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1932    2.2153    0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3312    2.3651    1.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4940    1.3070    2.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5068    0.4912    2.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7350    0.4890    1.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4390   -0.5510    3.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9184    0.0169   -3.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2595   -0.9110   -3.7653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1569   -1.0977   -5.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3662   -1.5602   -4.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0759   -2.2885   -3.2155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1027   -3.1550   -3.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212   -2.2801   -1.7307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0174   -3.1968   -1.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010    1.1306   -2.1167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5841    0.6842   -3.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    1.2888   -1.6933 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1465    2.6355   -1.8327 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8123   -1.1873    1.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3825   -0.2147    0.3415 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7697   -0.0997    0.6690 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3878    0.9559    0.1009 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2800    2.1424    1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9491    1.7899    2.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0793    1.4022   -1.2637 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2184    2.7905   -1.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7194    0.9240   -1.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0096    1.6016   -2.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3366   -0.4005   -1.1791 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1492   -0.8741   -1.5979 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8332   -3.9058    3.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5397   -2.3160    4.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1179   -3.1184    1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637   -0.4040    4.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2904    0.2576    3.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2614   -1.4960    3.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1190   -0.3364    2.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1221    0.8937    2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690    0.1881   -0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8407   -1.3752    0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    1.3951    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094   -1.3245   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936   -2.1380    0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8300   -1.2473   -1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991    1.6330    0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052   -1.1212    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464    0.2092    2.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232   -0.4135    1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508    1.2914    1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632    0.4623   -0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3600   -0.7057   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6889   -0.8315   -1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3534    1.2000   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5542   -0.2576   -1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3877    1.3681   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6505   -1.0423    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5333   -0.1341    2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4647   -1.4741    2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1404    3.1655    0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2501    2.2743    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2931    2.6290    1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1166    3.3263    2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6690    1.2169    3.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6566   -0.0831    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9983    1.5637    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5835    0.1113    2.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0333   -1.5057    3.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8485   -0.2568    4.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4650   -0.7650    4.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3234   -0.4851   -4.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2097   -0.1314   -5.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6879   -1.8515   -5.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8241   -0.9080   -3.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0860   -2.6823   -3.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8614   -3.5496   -4.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9299   -2.5170   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026   -2.7822   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2348    2.1455   -2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728   -0.2706   -3.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4002    0.7285   -2.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600    2.8829   -2.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9899    0.7694    0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5291    0.7772    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2242    2.2305    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6551    3.0553    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7449    0.8523    2.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8541    0.9315   -1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7617    2.9530   -2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2021   -1.0807   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9721   -1.8090   -1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 38  1  0
 38 39  1  0
 38 36  1  0
 36 37  1  0
 36 33  1  0
 33 34  1  0
 34 35  1  0
 33 32  1  0
 32 20  1  0
 20 21  1  0
 22 21  1  6
 22 23  1  0
 22 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 22 24  1  0
 24 25  2  3
 17 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 13  1  0
 13 12  1  0
 12 10  1  0
 10 11  2  0
 10  8  1  0
  8  9  1  0
  8  7  2  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3 44  1  6
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 47 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
  3  2  1  0
  2  1  2  3
 13 14  1  0
 54 45  1  0
 20 19  1  0
 15 72  1  0
 15 73  1  0
 15 74  1  0
 14 71  1  1
 17 75  1  1
 19 76  1  1
 38101  1  1
 39102  1  0
 36 99  1  6
 37100  1  0
 33 95  1  6
 34 96  1  0
 34 97  1  0
 35 98  1  0
 20 77  1  1
 23 78  1  0
 23 79  1  0
 23 80  1  0
 26 84  1  0
 26 85  1  0
 27 86  1  0
 27 87  1  0
 28 88  1  0
 30 89  1  0
 30 90  1  0
 30 91  1  0
 31 92  1  0
 31 93  1  0
 31 94  1  0
 24 81  1  0
 25 82  1  0
 25 83  1  0
 40103  1  6
 41104  1  0
 42105  1  6
 43106  1  0
 13 70  1  1
  9 67  1  0
  9 68  1  0
  9 69  1  0
  7 66  1  0
  6 64  1  0
  6 65  1  0
  5 62  1  0
  5 63  1  0
  4 59  1  0
  4 60  1  0
  4 61  1  0
 45107  1  6
 47108  1  6
 48109  1  0
 48110  1  0
 49111  1  0
 50112  1  6
 51113  1  0
 54114  1  1
 55115  1  0
  2 58  1  0
  1 56  1  0
  1 57  1  0
M  END


  Mrv1533004171505522D          

 55 57  0  0  0  0            999 V2000
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.0125    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
    8.5737   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1612   -8.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   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   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862   -7.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8112   -7.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  2  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  4  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 42 51  1  0  0  0  0
 51 52  1  0  0  0  0
 39 53  1  0  0  0  0
 53 54  2  0  0  0  0
 35 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0321842

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OC(C)(CCC=C(C)C)C=C)C(O)C(O)C1OC(=O)C(C)=CCCC(C)(OC1OC(CO)C(O)C(=O)C1O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C38H60O17/c1-9-37(7,54-35-29(46)26(43)24(41)22(17-39)50-35)16-12-14-20(5)33(48)52-31-21(6)49-34(30(47)28(31)45)53-32-27(44)25(42)23(18-40)51-36(32)55-38(8,10-2)15-11-13-19(3)4/h9-10,13-14,21-25,27-32,34-36,39-42,44-47H,1-2,11-12,15-18H2,3-8H3

> <INCHI_KEY>
SUSNVQOBZIJWQG-UHFFFAOYSA-N

> <FORMULA>
C38H60O17

> <MOLECULAR_WEIGHT>
788.881

> <EXACT_MASS>
788.383050472

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
81.56115288547929

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({2-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 6-{[3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoate

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
1.7340611663333347

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.036544519312427

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.407200020389972

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810840775120084

> <JCHEM_POLAR_SURFACE_AREA>
260.59

> <JCHEM_REFRACTIVITY>
193.56770000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({2-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 6-{[3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.669 -10.780   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.003 -13.090   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337 -10.780   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      14.670  -8.470   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      16.004 -10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      18.672 -10.780   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.670 -13.090   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      14.670 -14.630   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      16.004 -15.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.234 -16.734   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.338 -17.710   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.672 -20.020   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.005 -20.790   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.774 -14.066   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.314 -14.066   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.668 -13.090   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.437  -1.746   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.897  -4.414   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.357  -4.414   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   27                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14    6   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19   25                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   17   26                                                       
CONECT   26   25                                                            
CONECT   27    4   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29    2   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   55                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41   53                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   51                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   42   52                                                  
CONECT   52   51                                                            
CONECT   53   39   54                                                       
CONECT   54   53                                                            
CONECT   55   35                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

View in JSmol

Synonyms

Value	Source
6-({2-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 6-{[3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoic acid	Generator

Chemical Formula

C₃₈H₆₀O₁₇

Average Mass

788.8810 Da

Monoisotopic Mass

788.38305 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(O)C(CO)OC2OC(C)(CCC=C(C)C)C=C)C(O)C(O)C1OC(=O)C(C)=CCCC(C)(OC1OC(CO)C(O)C(=O)C1O)C=C

InChI Identifier

InChI=1S/C38H60O17/c1-9-37(7,54-35-29(46)26(43)24(41)22(17-39)50-35)16-12-14-20(5)33(48)52-31-21(6)49-34(30(47)28(31)45)53-32-27(44)25(42)23(18-40)51-36(32)55-38(8,10-2)15-11-13-19(3)4/h9-10,13-14,21-25,27-32,34-36,39-42,44-47H,1-2,11-12,15-18H2,3-8H3

InChI Key

SUSNVQOBZIJWQG-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
Viburnum orientale	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Monocyclic monoterpenoid
Monoterpenoid
Fatty acid ester
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Ketone
Cyclic ketone
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aldehyde
Primary alcohol
Organooxygen compound
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	0.8	ALOGPS
logP	1.73	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	11.41	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	260.59 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	193.57 m³·mol⁻¹	ChemAxon
Polarizability	81.56 Å³	ChemAxon
Number of Rings	3	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

5036857

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-({2-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 6-{[3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoate (NP0321842)

MOL for NP0321842 (6-({2-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 6-{[3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoate)

3D MOL for NP0321842 (6-({2-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 6-{[3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoate)

3D SDF for NP0321842 (6-({2-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 6-{[3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoate)

3D-SDF for NP0321842 (6-({2-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 6-{[3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoate)

PDB for NP0321842 (6-({2-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 6-{[3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoate)

3D PDB for NP0321842 (6-({2-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 6-{[3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoate)

SMILES for NP0321842 (6-({2-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 6-{[3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoate)

INCHI for NP0321842 (6-({2-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 6-{[3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoate)

Structure for NP0321842 (6-({2-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 6-{[3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoate)

3D Structure for NP0321842 (6-({2-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 6-{[3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoate)