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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:31 UTC

Update Date

2022-03-07 02:52:06 UTC

HMDB ID

HMDB0029299

Secondary Accession Numbers

HMDB29299

Metabolite Identification

Common Name

Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside

Description

Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside, also known as sesamolinol diglucoside, belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 02241212122D          

 51 57  0  0  0  0            999 V2000
   -3.1232    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5522   -0.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5522   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124   -0.9564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1001    0.3132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7249    0.3132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9798   -0.4714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3124    1.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    1.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551    1.0977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1397    1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8541    2.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397    2.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8541    0.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381    1.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532    2.4326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686    2.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686    1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532    1.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499    0.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9251    0.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943   -0.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2220    3.5753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8053    4.1586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6022    3.9451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8158    3.1482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2324    2.5648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4355    2.7784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8521    2.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4459    1.7680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5918    4.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1856    4.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6127    2.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1752    5.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7896    1.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6146    1.4805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0272    0.7661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6147    0.0516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7897    0.0516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3772    0.7661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5522    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3772   -0.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0271    2.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8522    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0272   -0.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2 47  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 11  1  0  0  0  0
 15 12  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 19 17  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 23 24  1  0  0  0  0
 12 26  1  6  0  0  0
 11 27  1  6  0  0  0
  5 28  1  0  0  0  0
 13 28  1  6  0  0  0
 29 34  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 37  1  1  0  0  0
 32 31  1  0  0  0  0
 31 38  1  6  0  0  0
 32 33  1  0  0  0  0
 32 39  1  1  0  0  0
 33 34  1  0  0  0  0
 33 36  1  6  0  0  0
 34 35  1  1  0  0  0
 37 40  1  0  0  0  0
 49 35  1  0  0  0  0
 41 46  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 49  1  1  0  0  0
 44 43  1  0  0  0  0
 43 50  1  6  0  0  0
 44 45  1  0  0  0  0
 44 51  1  1  0  0  0
 45 46  1  0  0  0  0
 45 48  1  6  0  0  0
 46 47  1  1  0  0  0
M  END

HMDB0029299
     RDKit          3D
Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside
 89 95  0  0  0  0  0  0  0  0999 V2000
    0.7314    1.4458    1.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131    0.7129    0.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752   -0.3826   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8786   -0.7086    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214   -1.7592   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214   -2.1542   -0.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6853   -1.4830    0.6188 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7385   -2.1537    1.8466 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   -1.7872    2.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9377   -1.6668    1.3084 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7576   -0.4365    1.4586 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1970   -0.5650    1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8814   -1.7299    1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2681   -1.7814    1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9622   -0.6461    0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3010    0.5553    0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9369    0.5925    1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3043    1.4996    0.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4451    0.8216    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244   -0.4411    0.6646 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    0.4962    0.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960   -0.0216   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0929   -1.4092    0.1143 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8244   -2.5360   -1.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344   -2.1853   -1.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327   -1.1100   -1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -0.9132   -1.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4165   -0.0526   -1.1009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5032   -0.7601   -0.6446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    0.0005   -0.3572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8254   -0.4997   -1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9937    0.0293   -0.9460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5350    1.1857   -1.2173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0253    1.7966   -0.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7546    0.9265    0.7238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9333    0.3913    1.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5261    1.4546    2.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3625   -0.2338   -0.0145 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5662   -0.5689    0.6452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7007    0.0427   -1.4450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6124   -1.1308   -2.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8194    1.0627   -2.0844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3847    2.3427   -2.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4237    1.4440   -0.4188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6773    1.8321    0.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7093    1.9245   -1.6573 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4891    2.5867   -2.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888    0.8063   -2.2666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8250    1.3640   -2.9695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277    2.3486    1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593    0.8455    2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013    1.8093    1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176   -0.1134    0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3230   -0.4439    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065   -0.9276    3.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2434   -2.6540    3.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5109   -2.6211    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5441    0.0052    2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4219   -2.6603    1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7839   -2.7248    1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4406    1.5370    0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3704    0.7470   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3338    1.3936    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7731    0.0168   -1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2770   -2.1585   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196   -3.3857   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079   -2.8090   -2.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766    0.5829   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8565   -0.2579    0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9008   -1.6425   -0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5579   -0.5814   -2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9823    1.9878   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5943    1.5123    1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1067   -0.2516    1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6188   -0.2207    2.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1473    2.2045    2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7275   -1.1460    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1415   -1.1301    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7584    0.4170   -1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1871   -1.8798   -1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5543    0.8231   -3.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8425    3.0097   -1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3500    2.0141   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0179    1.2272    1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398    2.6773   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8670    3.3936   -2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269    0.1626   -2.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193    2.0977   -2.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 11 12  1  0
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 16 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  2  0
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 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 30 44  1  0
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 46 47  1  0
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 26  3  1  0
 48 28  1  0
 23  7  1  0
 42 33  1  0
 23 10  1  0
 17 12  1  0
 20 15  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  4 53  1  0
  7 54  1  1
  9 55  1  0
  9 56  1  0
 10 57  1  6
 11 58  1  1
 13 59  1  0
 14 60  1  0
 17 61  1  0
 19 62  1  0
 19 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  6
 24 67  1  0
 25 68  1  0
 28 69  1  1
 30 70  1  1
 31 71  1  0
 31 72  1  0
 33 73  1  6
 35 74  1  1
 36 75  1  0
 36 76  1  0
 37 77  1  0
 38 78  1  6
 39 79  1  0
 40 80  1  1
 41 81  1  0
 42 82  1  6
 43 83  1  0
 44 84  1  1
 45 85  1  0
 46 86  1  1
 47 87  1  0
 48 88  1  6
 49 89  1  0
M  END

  Mrv0541 02241212122D          

 51 57  0  0  0  0            999 V2000
   -3.1232    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1001    0.3132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7249    0.3132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9798   -0.4714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3124    1.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    1.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551    1.0977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1397    1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8541    2.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397    2.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8541    0.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381    1.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532    2.4326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686    2.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686    1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532    1.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499    0.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9251    0.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943   -0.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2220    3.5753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8053    4.1586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6022    3.9451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8158    3.1482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2324    2.5648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4355    2.7784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8521    2.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4459    1.7680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5918    4.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1856    4.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6127    2.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1752    5.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7896    1.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6146    1.4805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0272    0.7661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6147    0.0516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7897    0.0516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3772    0.7661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5522    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3772   -0.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0271    2.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8522    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0272   -0.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2 47  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 11  1  0  0  0  0
 15 12  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 19 17  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 23 24  1  0  0  0  0
 12 26  1  6  0  0  0
 11 27  1  6  0  0  0
  5 28  1  0  0  0  0
 13 28  1  6  0  0  0
 29 34  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 37  1  1  0  0  0
 32 31  1  0  0  0  0
 31 38  1  6  0  0  0
 32 33  1  0  0  0  0
 32 39  1  1  0  0  0
 33 34  1  0  0  0  0
 33 36  1  6  0  0  0
 34 35  1  1  0  0  0
 37 40  1  0  0  0  0
 49 35  1  0  0  0  0
 41 46  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 49  1  1  0  0  0
 44 43  1  0  0  0  0
 43 50  1  6  0  0  0
 44 45  1  0  0  0  0
 44 51  1  1  0  0  0
 45 46  1  0  0  0  0
 45 48  1  6  0  0  0
 46 47  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0029299

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12CO[C@H](C3=CC=C4OCOC4=C3)[C@@]1([H])CO[C@@H]2OC1=CC=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H40O17/c1-40-19-7-14(46-30-16-10-41-29(15(16)9-42-30)13-2-4-17-20(6-13)45-12-44-17)3-5-18(19)47-32-28(39)26(37)24(35)22(49-32)11-43-31-27(38)25(36)23(34)21(8-33)48-31/h2-7,15-16,21-39H,8-12H2,1H3/t15-,16-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32+/m0/s1

> <INCHI_KEY>
XTMLHNGHWHHERJ-FUPWJLLWSA-N

> <FORMULA>
C32H40O17

> <MOLECULAR_WEIGHT>
696.6498

> <EXACT_MASS>
696.226549854

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
69.46680216657529

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-(4-{[(1R,3aR,4S,6aR)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenoxy)-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
-1.385814955666667

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.42807264409457

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.905234554673296

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
233.90999999999997

> <JCHEM_REFRACTIVITY>
157.78090000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-(4-{[(1R,3aR,4S,6aR)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenoxy)-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029299
     RDKit          3D
Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside
 89 95  0  0  0  0  0  0  0  0999 V2000
    0.7314    1.4458    1.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131    0.7129    0.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752   -0.3826   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8786   -0.7086    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214   -1.7592   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214   -2.1542   -0.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6853   -1.4830    0.6188 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7385   -2.1537    1.8466 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   -1.7872    2.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9377   -1.6668    1.3084 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7576   -0.4365    1.4586 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1970   -0.5650    1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8814   -1.7299    1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2681   -1.7814    1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9622   -0.6461    0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3010    0.5553    0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9369    0.5925    1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3043    1.4996    0.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4451    0.8216    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244   -0.4411    0.6646 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    0.4962    0.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960   -0.0216   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0929   -1.4092    0.1143 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8244   -2.5360   -1.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344   -2.1853   -1.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327   -1.1100   -1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -0.9132   -1.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4165   -0.0526   -1.1009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5032   -0.7601   -0.6446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    0.0005   -0.3572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8254   -0.4997   -1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9937    0.0293   -0.9460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5350    1.1857   -1.2173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0253    1.7966   -0.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7546    0.9265    0.7238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9333    0.3913    1.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5261    1.4546    2.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3625   -0.2338   -0.0145 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5662   -0.5689    0.6452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7007    0.0427   -1.4450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6124   -1.1308   -2.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8194    1.0627   -2.0844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3847    2.3427   -2.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4237    1.4440   -0.4188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6773    1.8321    0.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7093    1.9245   -1.6573 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4891    2.5867   -2.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888    0.8063   -2.2666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8250    1.3640   -2.9695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277    2.3486    1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593    0.8455    2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013    1.8093    1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176   -0.1134    0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3230   -0.4439    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065   -0.9276    3.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2434   -2.6540    3.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5109   -2.6211    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5441    0.0052    2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4219   -2.6603    1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7839   -2.7248    1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4406    1.5370    0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3704    0.7470   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3338    1.3936    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4374    0.5980   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.0168   -1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2770   -2.1585   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196   -3.3857   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079   -2.8090   -2.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766    0.5829   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8565   -0.2579    0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9008   -1.6425   -0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5579   -0.5814   -2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9823    1.9878   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5943    1.5123    1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1067   -0.2516    1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6188   -0.2207    2.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1473    2.2045    2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7275   -1.1460    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1415   -1.1301    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7584    0.4170   -1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1871   -1.8798   -1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5543    0.8231   -3.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8425    3.0097   -1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3500    2.0141   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0179    1.2272    1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398    2.6773   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8670    3.3936   -2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269    0.1626   -2.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193    2.0977   -2.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 11 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 30 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 26  3  1  0
 48 28  1  0
 23  7  1  0
 42 33  1  0
 23 10  1  0
 17 12  1  0
 20 15  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  4 53  1  0
  7 54  1  1
  9 55  1  0
  9 56  1  0
 10 57  1  6
 11 58  1  1
 13 59  1  0
 14 60  1  0
 17 61  1  0
 19 62  1  0
 19 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  6
 24 67  1  0
 25 68  1  0
 28 69  1  1
 30 70  1  1
 31 71  1  0
 31 72  1  0
 33 73  1  6
 35 74  1  1
 36 75  1  0
 36 76  1  0
 37 77  1  0
 38 78  1  6
 39 79  1  0
 40 80  1  1
 41 81  1  0
 42 82  1  6
 43 83  1  0
 44 84  1  1
 45 85  1  0
 46 86  1  1
 47 87  1  0
 48 88  1  6
 49 89  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.830   1.430   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.164   0.660   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.164  -0.880   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.830  -1.650   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.496  -0.880   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.496   0.660   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.497  -1.650   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -8.497  -3.190   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.583  -1.785   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.663  -0.880   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.187   0.585   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.353   0.585   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.829  -0.880   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.583   2.954   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.829   2.049   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.663   2.049   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.127   2.525   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.461   4.835   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.127   4.065   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.461   1.755   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.164   3.295   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.259   4.541   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.795   4.065   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.795   2.525   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.259   2.049   0.000  0.00  0.00           O+0
HETATM   26  H   UNK     0      -2.893   0.585   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.727   0.585   0.000  0.00  0.00           H+0
HETATM   28  O   UNK     0      -3.163  -1.650   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -15.348   6.674   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -16.437   7.763   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -17.924   7.364   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -18.323   5.877   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -17.234   4.788   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -15.746   5.186   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -14.657   4.097   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0     -17.632   3.300   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -16.038   9.250   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -19.013   8.453   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -19.810   5.478   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -17.127  10.339   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -10.807   2.764   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -12.347   2.764   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -13.117   1.430   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.347   0.096   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.807   0.096   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.037   1.430   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -8.497   1.430   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -10.037  -1.237   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -13.117   4.097   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -14.657   1.430   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -13.117  -1.237   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   47                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   28                                                  
CONECT    6    1    5                                                       
CONECT    7    3    8                                                       
CONECT    8    7                                                            
CONECT    9   10   13                                                       
CONECT   10    9   11                                                       
CONECT   11   10   16   12   27                                             
CONECT   12   13   11   15   26                                             
CONECT   13    9   12   28                                                  
CONECT   14   15   16                                                       
CONECT   15   12   14                                                       
CONECT   16   11   14   17                                                  
CONECT   17   16   19   20                                                  
CONECT   18   19   23                                                       
CONECT   19   17   18                                                       
CONECT   20   17   24                                                       
CONECT   21   22   25                                                       
CONECT   22   21   23                                                       
CONECT   23   18   22   24                                                  
CONECT   24   20   25   23                                                  
CONECT   25   21   24                                                       
CONECT   26   12                                                            
CONECT   27   11                                                            
CONECT   28    5   13                                                       
CONECT   29   34   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32   38                                                  
CONECT   32   31   33   39                                                  
CONECT   33   32   34   36                                                  
CONECT   34   29   33   35                                                  
CONECT   35   34   49                                                       
CONECT   36   33                                                            
CONECT   37   30   40                                                       
CONECT   38   31                                                            
CONECT   39   32                                                            
CONECT   40   37                                                            
CONECT   41   46   42                                                       
CONECT   42   41   43   49                                                  
CONECT   43   42   44   50                                                  
CONECT   44   43   45   51                                                  
CONECT   45   44   46   48                                                  
CONECT   46   41   45   47                                                  
CONECT   47    2   46                                                       
CONECT   48   45                                                            
CONECT   49   35   42                                                       
CONECT   50   43                                                            
CONECT   51   44                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  114    0
END

COMPND    HMDB0029299
HETATM    1  C1  UNL     1       0.731   1.446   1.449  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.013   0.713   0.515  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.575  -0.383  -0.144  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.879  -0.709   0.146  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.521  -1.759  -0.453  1.00  0.00           C  
HETATM    6  O2  UNL     1       3.821  -2.154  -0.223  1.00  0.00           O  
HETATM    7  C5  UNL     1       4.685  -1.483   0.619  1.00  0.00           C  
HETATM    8  O3  UNL     1       4.739  -2.154   1.847  1.00  0.00           O  
HETATM    9  C6  UNL     1       5.936  -1.787   2.436  1.00  0.00           C  
HETATM   10  C7  UNL     1       6.938  -1.667   1.308  1.00  0.00           C  
HETATM   11  C8  UNL     1       7.758  -0.437   1.459  1.00  0.00           C  
HETATM   12  C9  UNL     1       9.197  -0.565   1.277  1.00  0.00           C  
HETATM   13  C10 UNL     1       9.881  -1.730   1.342  1.00  0.00           C  
HETATM   14  C11 UNL     1      11.268  -1.781   1.149  1.00  0.00           C  
HETATM   15  C12 UNL     1      11.962  -0.646   0.889  1.00  0.00           C  
HETATM   16  C13 UNL     1      11.301   0.555   0.815  1.00  0.00           C  
HETATM   17  C14 UNL     1       9.937   0.593   1.007  1.00  0.00           C  
HETATM   18  O4  UNL     1      12.304   1.500   0.537  1.00  0.00           O  
HETATM   19  C15 UNL     1      13.445   0.822   0.034  1.00  0.00           C  
HETATM   20  O5  UNL     1      13.324  -0.441   0.665  1.00  0.00           O  
HETATM   21  O6  UNL     1       7.291   0.496   0.567  1.00  0.00           O  
HETATM   22  C16 UNL     1       6.396  -0.022  -0.314  1.00  0.00           C  
HETATM   23  C17 UNL     1       6.093  -1.409   0.114  1.00  0.00           C  
HETATM   24  C18 UNL     1       1.824  -2.536  -1.400  1.00  0.00           C  
HETATM   25  C19 UNL     1       0.534  -2.185  -1.664  1.00  0.00           C  
HETATM   26  C20 UNL     1      -0.133  -1.110  -1.055  1.00  0.00           C  
HETATM   27  O7  UNL     1      -1.402  -0.913  -1.435  1.00  0.00           O  
HETATM   28  C21 UNL     1      -2.416  -0.053  -1.101  1.00  0.00           C  
HETATM   29  O8  UNL     1      -3.503  -0.760  -0.645  1.00  0.00           O  
HETATM   30  C22 UNL     1      -4.648   0.000  -0.357  1.00  0.00           C  
HETATM   31  C23 UNL     1      -5.825  -0.500  -1.112  1.00  0.00           C  
HETATM   32  O9  UNL     1      -6.994   0.029  -0.946  1.00  0.00           O  
HETATM   33  C24 UNL     1      -7.535   1.186  -1.217  1.00  0.00           C  
HETATM   34  O10 UNL     1      -8.025   1.797  -0.039  1.00  0.00           O  
HETATM   35  C25 UNL     1      -8.755   0.927   0.724  1.00  0.00           C  
HETATM   36  C26 UNL     1      -7.933   0.391   1.903  1.00  0.00           C  
HETATM   37  O11 UNL     1      -7.526   1.455   2.714  1.00  0.00           O  
HETATM   38  C27 UNL     1      -9.363  -0.234  -0.015  1.00  0.00           C  
HETATM   39  O12 UNL     1     -10.566  -0.569   0.645  1.00  0.00           O  
HETATM   40  C28 UNL     1      -9.701   0.043  -1.445  1.00  0.00           C  
HETATM   41  O13 UNL     1      -9.612  -1.131  -2.199  1.00  0.00           O  
HETATM   42  C29 UNL     1      -8.819   1.063  -2.084  1.00  0.00           C  
HETATM   43  O14 UNL     1      -9.385   2.343  -2.091  1.00  0.00           O  
HETATM   44  C30 UNL     1      -4.424   1.444  -0.419  1.00  0.00           C  
HETATM   45  O15 UNL     1      -3.677   1.832   0.742  1.00  0.00           O  
HETATM   46  C31 UNL     1      -3.709   1.924  -1.657  1.00  0.00           C  
HETATM   47  O16 UNL     1      -4.489   2.587  -2.566  1.00  0.00           O  
HETATM   48  C32 UNL     1      -2.889   0.806  -2.267  1.00  0.00           C  
HETATM   49  O17 UNL     1      -1.825   1.364  -2.969  1.00  0.00           O  
HETATM   50  H1  UNL     1       0.128   2.349   1.731  1.00  0.00           H  
HETATM   51  H2  UNL     1       0.959   0.845   2.368  1.00  0.00           H  
HETATM   52  H3  UNL     1       1.701   1.809   1.073  1.00  0.00           H  
HETATM   53  H4  UNL     1       2.418  -0.113   0.883  1.00  0.00           H  
HETATM   54  H5  UNL     1       4.323  -0.444   0.865  1.00  0.00           H  
HETATM   55  H6  UNL     1       5.906  -0.928   3.095  1.00  0.00           H  
HETATM   56  H7  UNL     1       6.243  -2.654   3.062  1.00  0.00           H  
HETATM   57  H8  UNL     1       7.511  -2.621   1.234  1.00  0.00           H  
HETATM   58  H9  UNL     1       7.544   0.005   2.485  1.00  0.00           H  
HETATM   59  H10 UNL     1       9.422  -2.660   1.543  1.00  0.00           H  
HETATM   60  H11 UNL     1      11.784  -2.725   1.208  1.00  0.00           H  
HETATM   61  H12 UNL     1       9.441   1.537   0.944  1.00  0.00           H  
HETATM   62  H13 UNL     1      13.370   0.747  -1.075  1.00  0.00           H  
HETATM   63  H14 UNL     1      14.334   1.394   0.360  1.00  0.00           H  
HETATM   64  H15 UNL     1       5.437   0.598  -0.277  1.00  0.00           H  
HETATM   65  H16 UNL     1       6.773   0.017  -1.381  1.00  0.00           H  
HETATM   66  H17 UNL     1       6.277  -2.159  -0.707  1.00  0.00           H  
HETATM   67  H18 UNL     1       2.320  -3.386  -1.898  1.00  0.00           H  
HETATM   68  H19 UNL     1       0.008  -2.809  -2.409  1.00  0.00           H  
HETATM   69  H20 UNL     1      -2.077   0.583  -0.261  1.00  0.00           H  
HETATM   70  H21 UNL     1      -4.857  -0.258   0.735  1.00  0.00           H  
HETATM   71  H22 UNL     1      -5.901  -1.643  -0.885  1.00  0.00           H  
HETATM   72  H23 UNL     1      -5.558  -0.581  -2.231  1.00  0.00           H  
HETATM   73  H24 UNL     1      -6.982   1.988  -1.741  1.00  0.00           H  
HETATM   74  H25 UNL     1      -9.594   1.512   1.201  1.00  0.00           H  
HETATM   75  H26 UNL     1      -7.107  -0.252   1.587  1.00  0.00           H  
HETATM   76  H27 UNL     1      -8.619  -0.221   2.544  1.00  0.00           H  
HETATM   77  H28 UNL     1      -7.147   2.205   2.178  1.00  0.00           H  
HETATM   78  H29 UNL     1      -8.728  -1.146   0.097  1.00  0.00           H  
HETATM   79  H30 UNL     1     -11.142  -1.130   0.034  1.00  0.00           H  
HETATM   80  H31 UNL     1     -10.758   0.417  -1.500  1.00  0.00           H  
HETATM   81  H32 UNL     1      -9.187  -1.880  -1.730  1.00  0.00           H  
HETATM   82  H33 UNL     1      -8.554   0.823  -3.133  1.00  0.00           H  
HETATM   83  H34 UNL     1      -8.843   3.010  -1.604  1.00  0.00           H  
HETATM   84  H35 UNL     1      -5.350   2.014  -0.303  1.00  0.00           H  
HETATM   85  H36 UNL     1      -4.018   1.227   1.457  1.00  0.00           H  
HETATM   86  H37 UNL     1      -2.940   2.677  -1.306  1.00  0.00           H  
HETATM   87  H38 UNL     1      -4.867   3.394  -2.094  1.00  0.00           H  
HETATM   88  H39 UNL     1      -3.427   0.163  -2.959  1.00  0.00           H  
HETATM   89  H40 UNL     1      -1.419   2.098  -2.470  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3
CONECT    3    4    4   26
CONECT    4    5   53
CONECT    5    6   24   24
CONECT    6    7
CONECT    7    8   23   54
CONECT    8    9
CONECT    9   10   55   56
CONECT   10   11   23   57
CONECT   11   12   21   58
CONECT   12   13   13   17
CONECT   13   14   59
CONECT   14   15   15   60
CONECT   15   16   20
CONECT   16   17   17   18
CONECT   17   61
CONECT   18   19
CONECT   19   20   62   63
CONECT   21   22
CONECT   22   23   64   65
CONECT   23   66
CONECT   24   25   67
CONECT   25   26   26   68
CONECT   26   27
CONECT   27   28
CONECT   28   29   48   69
CONECT   29   30
CONECT   30   31   44   70
CONECT   31   32   71   72
CONECT   32   33
CONECT   33   34   42   73
CONECT   34   35
CONECT   35   36   38   74
CONECT   36   37   75   76
CONECT   37   77
CONECT   38   39   40   78
CONECT   39   79
CONECT   40   41   42   80
CONECT   41   81
CONECT   42   43   82
CONECT   43   83
CONECT   44   45   46   84
CONECT   45   85
CONECT   46   47   48   86
CONECT   47   87
CONECT   48   49   88
CONECT   49   89
END

HMDB0029299
     RDKit          3D
Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside
 89 95  0  0  0  0  0  0  0  0999 V2000
    0.7314    1.4458    1.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131    0.7129    0.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752   -0.3826   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8786   -0.7086    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214   -1.7592   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214   -2.1542   -0.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6853   -1.4830    0.6188 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7385   -2.1537    1.8466 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   -1.7872    2.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9377   -1.6668    1.3084 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7576   -0.4365    1.4586 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1970   -0.5650    1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8814   -1.7299    1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2681   -1.7814    1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9622   -0.6461    0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3010    0.5553    0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9369    0.5925    1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3043    1.4996    0.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4451    0.8216    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244   -0.4411    0.6646 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    0.4962    0.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960   -0.0216   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0929   -1.4092    0.1143 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8244   -2.5360   -1.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344   -2.1853   -1.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327   -1.1100   -1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -0.9132   -1.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4165   -0.0526   -1.1009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5032   -0.7601   -0.6446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    0.0005   -0.3572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8254   -0.4997   -1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9937    0.0293   -0.9460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5350    1.1857   -1.2173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0253    1.7966   -0.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7546    0.9265    0.7238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9333    0.3913    1.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5261    1.4546    2.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3625   -0.2338   -0.0145 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5662   -0.5689    0.6452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7007    0.0427   -1.4450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6124   -1.1308   -2.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8194    1.0627   -2.0844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3847    2.3427   -2.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4237    1.4440   -0.4188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6773    1.8321    0.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7093    1.9245   -1.6573 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4891    2.5867   -2.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888    0.8063   -2.2666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8250    1.3640   -2.9695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277    2.3486    1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593    0.8455    2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013    1.8093    1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176   -0.1134    0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3230   -0.4439    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065   -0.9276    3.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2434   -2.6540    3.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5109   -2.6211    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5441    0.0052    2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4219   -2.6603    1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7839   -2.7248    1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4406    1.5370    0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3704    0.7470   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3338    1.3936    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4374    0.5980   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.0168   -1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2770   -2.1585   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196   -3.3857   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079   -2.8090   -2.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766    0.5829   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8565   -0.2579    0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9008   -1.6425   -0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5579   -0.5814   -2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9823    1.9878   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5943    1.5123    1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1067   -0.2516    1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6188   -0.2207    2.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1473    2.2045    2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7275   -1.1460    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1415   -1.1301    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7584    0.4170   -1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1871   -1.8798   -1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5543    0.8231   -3.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8425    3.0097   -1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3500    2.0141   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0179    1.2272    1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398    2.6773   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8670    3.3936   -2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269    0.1626   -2.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193    2.0977   -2.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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  5 24  2  0
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 49 89  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Sesamolinol diglucoside	HMDB
2-(3-Methoxy-4-(O-beta-D-glucopyranosyl-(1-6)-O-beta-D-glucopyranoside)phenoxyl)-6-(3,4-methylenedioxyphenyl)-cis-3,7-dioxabicyclo-(3.3.0)-octane	HMDB

Chemical Formula

C₃₂H₄₀O₁₇

Average Molecular Weight

696.6498

Monoisotopic Molecular Weight

696.226549854

IUPAC Name

(2S,3R,4S,5S,6R)-2-(4-{[(1R,3aR,4S,6aR)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenoxy)-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12CO[C@H](C3=CC=C4OCOC4=C3)[C@@]1([H])CO[C@@H]2OC1=CC=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(OC)=C1

InChI Identifier

InChI=1S/C32H40O17/c1-40-19-7-14(46-30-16-10-41-29(15(16)9-42-30)13-2-4-17-20(6-13)45-12-44-17)3-5-18(19)47-32-28(39)26(37)24(35)22(49-32)11-43-31-27(38)25(36)23(34)21(8-33)48-31/h2-7,15-16,21-39H,8-12H2,1H3/t15-,16-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32+/m0/s1

InChI Key

XTMLHNGHWHHERJ-FUPWJLLWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Disaccharide
O-glycosyl compound
Benzodioxole
Phenoxy compound
Anisole
Methoxybenzene
Furofuran
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Oxane
Tetrahydrofuran
Secondary alcohol
Ether
Dialkyl ether
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Alcohol
Hydrocarbon derivative
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029299)
Cytoplasm (HMDB: HMDB0029299)

Source

Endogenous

Endogenous (HMDB: HMDB0029299)

Exogenous

Food

Food (HMDB: HMDB0029299)

Exogenous (HMDB: HMDB0029299)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.77 g/L	ALOGPS
logP	0	ALOGPS
logP	-1.4	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	233.91 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	157.78 m³·mol⁻¹	ChemAxon
Polarizability	69.47 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	287.107	30932474
DeepCCS	[M+Na]+	260.574	30932474
AllCCS	[M+H]+	245.0	32859911
AllCCS	[M+H-H2O]+	244.6	32859911
AllCCS	[M+NH4]+	245.4	32859911
AllCCS	[M+Na]+	245.5	32859911
AllCCS	[M-H]-	231.4	32859911
AllCCS	[M+Na-2H]-	234.6	32859911
AllCCS	[M+HCOO]-	238.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside	[H][C@]12CO[C@H](C3=CC=C4OCOC4=C3)[C@@]1([H])CO[C@@H]2OC1=CC=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(OC)=C1	5204.1	Standard polar	33892256
Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside	[H][C@]12CO[C@H](C3=CC=C4OCOC4=C3)[C@@]1([H])CO[C@@H]2OC1=CC=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(OC)=C1	5381.8	Standard non polar	33892256
Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside	[H][C@]12CO[C@H](C3=CC=C4OCOC4=C3)[C@@]1([H])CO[C@@H]2OC1=CC=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(OC)=C1	5855.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside 10V, Positive-QTOF	splash10-00fs-0219216000-8032c7c38ec0b00076dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside 20V, Positive-QTOF	splash10-00di-0449010000-8bc6a3aa2ec40d89d3f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside 40V, Positive-QTOF	splash10-00ei-2953000000-467702a09694511cd040	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside 10V, Negative-QTOF	splash10-0092-3627129000-72726f25eff71776d329	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside 20V, Negative-QTOF	splash10-00fr-3629003000-74af0c8fe9bf8233e51f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside 40V, Negative-QTOF	splash10-00dl-2519000000-07acacc9d05aeac0f2f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside 10V, Negative-QTOF	splash10-0002-0110009000-dfdf4c66cd75df15db96	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside 20V, Negative-QTOF	splash10-0002-1201119000-585ad8b6c514784360bb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside 40V, Negative-QTOF	splash10-000l-1923205000-bd03eaa845489f4511b3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside 10V, Positive-QTOF	splash10-00ea-0279127000-8625c2c775fcd4aaaba9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside 20V, Positive-QTOF	splash10-00ds-1988168000-03072d2e2620d12d9723	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside 40V, Positive-QTOF	splash10-000j-5984023000-d0c4fb56d1bdd723553a	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

613

FooDB ID

FDB000324

KNApSAcK ID

Not Available

Chemspider ID

30776767

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750843

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside (HMDB0029299)

MOL for HMDB0029299 (Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside)

3D MOL for HMDB0029299 (Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside)

3D SDF for HMDB0029299 (Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside)

3D-SDF for HMDB0029299 (Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside)

PDB for HMDB0029299 (Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside)

3D PDB for HMDB0029299 (Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside)

SMILES for HMDB0029299 (Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside)

INCHI for HMDB0029299 (Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside)

Structure for HMDB0029299 (Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside)

3D Structure for HMDB0029299 (Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra