NP-MRD: Showing NP-Card for methyl 3,4,5-trimethoxy-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]oxane-2-carboxylate (NP0328427)

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Record Information

Version

2.0

Created at

2022-09-12 11:53:30 UTC

Updated at

2022-09-12 11:53:30 UTC

NP-MRD ID

NP0328427

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 3,4,5-trimethoxy-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]oxane-2-carboxylate

Description

Methyl 3,4,5-trimethoxy-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]oxane-2-carboxylate 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. Based on a literature review very few articles have been published on methyl 3,4,5-trimethoxy-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]oxane-2-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122213532D          

 33 33  0  0  0  0            999 V2000
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   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
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   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
   -2.8579   -0.0000    0.0000 C   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
   -0.7145    1.2375    0.0000 O   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
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    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    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    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
  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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 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
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

     RDKit          3D

 73 73  0  0  0  0  0  0  0  0999 V2000
   -5.7123    2.6342    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8063    1.5880    0.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6952    2.0116    0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299    0.8933    0.9892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2693   -0.1550    1.6112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -0.4008    2.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1661    0.5662   -0.3849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2081    0.2456   -1.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3571    1.0992   -2.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669   -0.4462   -0.4527 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0153   -0.0851    0.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316    0.2146   -0.3495 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0949   -0.7844   -0.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525   -0.3382   -0.7570 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0630   -1.4616   -1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272   -2.6395   -0.9586 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2178   -1.2865   -1.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9936   -2.3803   -2.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    0.5768    0.2326 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6157   -0.1967    1.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -0.0681    1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279    1.5008    0.8445 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5110    1.2305    2.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433    2.1187    3.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7095    1.5792   -0.0712 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7818    2.4903    0.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772    3.5736   -0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4595   -1.8614   -0.2472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6611   -2.2870   -1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9290   -3.6587   -0.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0445   -4.0523   -1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698   -2.7106   -0.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457   -3.4363    0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6346    2.3244   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0045    2.9789    1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3171    3.5222   -0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2344    2.8463    0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252    2.3462    1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8077    1.2544    1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894   -1.2479    3.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8404    0.4705    3.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635   -0.7210    2.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455    1.5447   -0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3899    1.0071   -2.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465    2.1503   -2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1991    0.7578   -2.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6686   -0.3803   -1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099    0.0971   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    0.2146   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974   -3.2711   -1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8378   -2.5783   -3.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0591   -2.1604   -2.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6912    1.1572   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2133    0.9877    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773   -0.4397    0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7305    2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641    2.5218    0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124    3.1019    2.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6823    2.2827    3.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056    1.6926    3.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060    1.9593   -1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2254    3.2758   -1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143    4.2953   -0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796    4.1528    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -2.0480    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090   -1.7913   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5421   -2.1520   -2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2083   -5.1283   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8714   -3.9204   -2.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9631   -3.5054   -1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102   -4.1163    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2787   -2.7783    1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9153   -4.0457    0.9175 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
  4  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 10 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 28 32  1  0
 32 33  1  0
 25 12  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  1
  6 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  6
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  6
 12 48  1  6
 14 49  1  6
 19 53  1  6
 21 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  1
 24 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  6
 27 62  1  0
 27 63  1  0
 27 64  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 28 65  1  1
 29 66  1  0
 29 67  1  0
 31 68  1  0
 31 69  1  0
 31 70  1  0
 33 71  1  0
 33 72  1  0
 33 73  1  0
M  END


  Mrv1652309122213532D          

 33 33  0  0  0  0            999 V2000
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   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
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   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
   -2.8579   -0.0000    0.0000 C   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
   -0.7145    1.2375    0.0000 O   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
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    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    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    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
  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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 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
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0328427

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COCC(OC)C(OC)C(OC1OC(C(OC)C(OC)C1OC)C(=O)OC)C(COC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C21H40O12/c1-23-10-12(25-3)14(27-5)15(13(26-4)11-24-2)32-21-19(30-8)17(29-7)16(28-6)18(33-21)20(22)31-9/h12-19,21H,10-11H2,1-9H3

> <INCHI_KEY>
UCQXKJDCJWCPDC-UHFFFAOYSA-N

> <FORMULA>
C21H40O12

> <MOLECULAR_WEIGHT>
484.539

> <EXACT_MASS>
484.251976728

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
49.975060205521174

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3,4,5-trimethoxy-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]oxane-2-carboxylate

> <JCHEM_LOGP>
0.11032612900000041

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2486431119642147

> <JCHEM_POLAR_SURFACE_AREA>
118.60000000000002

> <JCHEM_REFRACTIVITY>
113.46299999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3,4,5-trimethoxy-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]oxane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.668   0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -8.002   3.080   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.668   5.390   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.334   0.770   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   28                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   25                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   14   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   12   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   10   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   28   33                                                       
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   66    0
END

View in JSmol

Synonyms

Value	Source
Methyl 3,4,5-trimethoxy-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]oxane-2-carboxylic acid	Generator

Chemical Formula

C₂₁H₄₀O₁₂

Average Mass

484.5390 Da

Monoisotopic Mass

484.25198 Da

IUPAC Name

methyl 3,4,5-trimethoxy-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]oxane-2-carboxylate

Traditional Name

methyl 3,4,5-trimethoxy-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]oxane-2-carboxylate

CAS Registry Number

Not Available

SMILES

COCC(OC)C(OC)C(OC1OC(C(OC)C(OC)C1OC)C(=O)OC)C(COC)OC

InChI Identifier

InChI=1S/C21H40O12/c1-23-10-12(25-3)14(27-5)15(13(26-4)11-24-2)32-21-19(30-8)17(29-7)16(28-6)18(33-21)20(22)31-9/h12-19,21H,10-11H2,1-9H3

InChI Key

UCQXKJDCJWCPDC-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

Not Available

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
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Pyran
Oxane
Methyl ester
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Organic oxygen 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	0.11	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	118.6 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	113.46 m³·mol⁻¹	ChemAxon
Polarizability	49.98 Å³	ChemAxon
Number of Rings	1	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

162888422

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 3,4,5-trimethoxy-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]oxane-2-carboxylate (NP0328427)

MOL for NP0328427 (methyl 3,4,5-trimethoxy-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]oxane-2-carboxylate)

3D MOL for NP0328427 (methyl 3,4,5-trimethoxy-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]oxane-2-carboxylate)

3D SDF for NP0328427 (methyl 3,4,5-trimethoxy-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]oxane-2-carboxylate)

3D-SDF for NP0328427 (methyl 3,4,5-trimethoxy-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]oxane-2-carboxylate)

PDB for NP0328427 (methyl 3,4,5-trimethoxy-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]oxane-2-carboxylate)

3D PDB for NP0328427 (methyl 3,4,5-trimethoxy-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]oxane-2-carboxylate)

SMILES for NP0328427 (methyl 3,4,5-trimethoxy-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]oxane-2-carboxylate)

INCHI for NP0328427 (methyl 3,4,5-trimethoxy-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]oxane-2-carboxylate)

Structure for NP0328427 (methyl 3,4,5-trimethoxy-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]oxane-2-carboxylate)

3D Structure for NP0328427 (methyl 3,4,5-trimethoxy-6-[(1,2,4,5,6-pentamethoxyhexan-3-yl)oxy]oxane-2-carboxylate)