NP-MRD: Showing NP-Card for 2-({2-[(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol (NP0233420)

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Record Information

Version

2.0

Created at

2022-09-06 15:00:42 UTC

Updated at

2022-09-06 15:00:42 UTC

NP-MRD ID

NP0233420

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({2-[(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Description

2-({2-[(2-{[3,5-Dihydroxy-2-(hydroxymethyl)-6-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. 2-({2-[(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol is found in Lentinula edodes. 2-({2-[(2-{[3,5-Dihydroxy-2-(hydroxymethyl)-6-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171516282D          

 56 60  0  0  0  0            999 V2000
   -5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   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
    8.5737   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    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
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 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
 17 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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  0  0  0  0
 32 45  1  0  0  0  0
 25 45  1  0  0  0  0
 45 46  1  0  0  0  0
 23 47  1  0  0  0  0
 16 47  1  0  0  0  0
 47 48  1  0  0  0  0
 14 49  1  0  0  0  0
  7 49  1  0  0  0  0
 49 50  1  0  0  0  0
  5 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

     RDKit          3D

108112  0  0  0  0  0  0  0  0999 V2000
   -3.4198    2.7787   -2.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2676    1.4334   -2.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9931    0.6449   -1.6733 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8333   -0.6987   -1.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039   -1.4556   -0.7154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8437   -0.9943    0.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433   -1.7499    0.5707 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5312   -1.3955    0.0009 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4526   -2.3951    0.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915   -0.1711    0.7639 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6616    0.6381   -0.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089    0.7950    0.1714 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4662    2.1798    0.2134 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3934    3.1082    0.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247    2.6647   -0.8171 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6595    3.4667   -1.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978    4.0806   -2.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1504    1.6989   -1.4894 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2617    0.5356   -0.7079 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2168   -0.2826   -1.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991   -0.5352   -0.3466 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4118   -1.9873   -0.0227 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2614   -2.7230    0.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3248   -2.0464    1.2012 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3325   -2.9890    1.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8912   -0.7981    1.4321 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5513   -0.3413    0.2948 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3338    0.9279    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3005    0.7839    1.5315 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5541   -0.0145   -0.8272 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9273   -0.7401   -1.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.0555   -0.7341 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4094    0.0307   -2.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711    0.4405    1.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485   -0.2840    2.4497 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1925   -0.0461    3.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320    1.3129    4.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6273   -1.7757    2.0757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6229   -2.3277    2.8113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1342   -1.3411    0.0052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8964   -1.0468    1.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9556   -0.1813   -0.5278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9729   -0.0279    0.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2366   -0.0748   -0.2005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9087   -1.2427    0.2568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0106   -1.4378   -0.5120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6449   -2.0529   -1.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8013   -2.2438   -2.6328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8798   -0.2293   -0.7064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8427    0.1739   -2.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5045    0.9098    0.2023 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0456    0.7184    1.4723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0151    1.0917    0.3140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6192    2.3108   -0.2556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276    1.0056   -0.6392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4113    1.1784    0.5990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2567    3.1725   -2.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1487    1.1405   -3.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641    1.4769   -3.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0154    1.0208   -1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6948   -2.5184   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769   -2.7993    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767   -1.1019   -1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165   -3.3125    0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843   -0.5361    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269    0.2989    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863    2.3509    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932    3.4928    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1762    3.3960   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779    4.2047   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185    2.7521   -2.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1180    4.0564   -3.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5061    0.8035    0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816   -0.0056    0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0337   -2.3999   -0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7314   -2.3414    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7360   -2.2802    2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2306   -3.6754    1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2762   -1.1224   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6345    1.7548    0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8194    1.1951   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1918    0.9565    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5274    1.0750   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1293   -0.9057   -2.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663   -1.1047   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -0.7680   -2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6016    0.0376    2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556   -0.6056    4.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630   -0.3033    3.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0147    1.7140    4.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -2.1959    2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490   -2.6566    3.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0233420

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2C(O)C(CO)OC(OC3C(O)C(CO)OC(OC4C(O)C(CO)OC(OC5C(O)C(O)OC(CO)C5O)C4O)C3O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O26/c31-1-6-11(36)16(41)17(42)27(49-6)54-23-13(38)8(3-33)51-29(19(23)44)56-25-15(40)10(5-35)52-30(21(25)46)55-24-14(39)9(4-34)50-28(20(24)45)53-22-12(37)7(2-32)48-26(47)18(22)43/h6-47H,1-5H2

> <INCHI_KEY>
UUQINGLDFWYORW-UHFFFAOYSA-N

> <FORMULA>
C30H52O26

> <MOLECULAR_WEIGHT>
828.72

> <EXACT_MASS>
828.274681794

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
77.96024029959008

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.55

> <JCHEM_LOGP>
-10.015881800666666

> <ALOGPS_LOGS>
-0.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.786889368386351

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.167706230459729

> <JCHEM_PKA_STRONGEST_BASIC>
-3.655245452605752

> <JCHEM_POLAR_SURFACE_AREA>
426.9800000000001

> <JCHEM_REFRACTIVITY>
165.57660000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.91e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <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                                  
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HETATM    2  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -8.002 -16.940   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -8.002 -18.480   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.668 -19.250   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
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HETATM   14  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
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HETATM   19  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
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HETATM   45  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.668 -20.790   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.334 -20.790   0.000  0.00  0.00           O+0
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HETATM   52  O   UNK     0      -9.336 -20.790   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -12.003 -19.250   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -12.003 -16.170   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   55                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   51                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   49                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   49                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   47                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24   47                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   45                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32                                                       
CONECT   32   31   33   45                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   34   44                                                  
CONECT   44   43                                                            
CONECT   45   32   25   46                                                  
CONECT   46   45                                                            
CONECT   47   23   16   48                                                  
CONECT   48   47                                                            
CONECT   49   14    7   50                                                  
CONECT   50   49                                                            
CONECT   51    5   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53    3   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₂O₂₆

Average Mass

828.7200 Da

Monoisotopic Mass

828.27468 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2C(O)C(CO)OC(OC3C(O)C(CO)OC(OC4C(O)C(CO)OC(OC5C(O)C(O)OC(CO)C5O)C4O)C3O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C30H52O26/c31-1-6-11(36)16(41)17(42)27(49-6)54-23-13(38)8(3-33)51-29(19(23)44)56-25-15(40)10(5-35)52-30(21(25)46)55-24-14(39)9(4-34)50-28(20(24)45)53-22-12(37)7(2-32)48-26(47)18(22)43/h6-47H,1-5H2

InChI Key

UUQINGLDFWYORW-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
Lentinus edodes	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
O-glycosyl compound
Glycosyl compound
Oxane
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
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	-2.6	ALOGPS
logP	-10	ChemAxon
logS	-0.45	ALOGPS
pKa (Strongest Acidic)	11.17	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	426.98 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	165.58 m³·mol⁻¹	ChemAxon
Polarizability	77.96 Å³	ChemAxon
Number of Rings	5	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

455157

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-({2-[(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol (NP0233420)

MOL for NP0233420 (2-({2-[(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0233420 (2-({2-[(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0233420 (2-({2-[(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0233420 (2-({2-[(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0233420 (2-({2-[(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0233420 (2-({2-[(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0233420 (2-({2-[(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0233420 (2-({2-[(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0233420 (2-({2-[(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0233420 (2-({2-[(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)