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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:49:45 UTC

Update Date

2021-09-24 10:49:45 UTC

HMDB ID

HMDB0304574

Secondary Accession Numbers

None

Metabolite Identification

Common Name

hemsleyanoside

Description

buddlenol E, also known as g(8-O-4)S(8-8)g, belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units. buddlenol E is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on buddlenol E.

Structure

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

  Mrv1652308141918272D          

 42 46  0  0  0  0            999 V2000
    1.6931    8.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063    1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707    3.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059    5.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -3.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440    6.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    3.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030    6.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960    6.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556   -2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469    4.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047    2.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608    4.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550    7.4011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585   -4.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601    5.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411    7.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626   -2.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543    2.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637    3.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498    3.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 16  5  1  0  0  0  0
 16  9  2  0  0  0  0
 17  6  1  0  0  0  0
 17 10  2  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21  7  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 23 21  2  0  0  0  0
 24 10  1  0  0  0  0
 24 22  2  0  0  0  0
 25 11  1  0  0  0  0
 26 12  2  0  0  0  0
 27 13  1  0  0  0  0
 28 16  1  0  0  0  0
 28 27  1  0  0  0  0
 29 17  1  0  0  0  0
 29 19  1  0  0  0  0
 30 18  1  0  0  0  0
 30 20  1  0  0  0  0
 31 25  2  0  0  0  0
 31 26  1  0  0  0  0
 32 13  1  0  0  0  0
 33 21  1  0  0  0  0
 34 22  1  0  0  0  0
 35 28  1  0  0  0  0
 36  1  1  0  0  0  0
 36 23  1  0  0  0  0
 37  2  1  0  0  0  0
 37 24  1  0  0  0  0
 38  3  1  0  0  0  0
 38 25  1  0  0  0  0
 39  4  1  0  0  0  0
 39 26  1  0  0  0  0
 40 15  1  0  0  0  0
 40 29  1  0  0  0  0
 41 14  1  0  0  0  0
 41 30  1  0  0  0  0
 42 27  1  0  0  0  0
 42 31  1  0  0  0  0
M  END

HMDB0304574
     RDKit          3D
hemsleyanoside
 78 82  0  0  0  0  0  0  0  0999 V2000
   -9.7436   -0.7501   -1.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8723    0.2586   -0.5081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7968    0.9489    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5084    0.6685   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4093    1.3288    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0413    1.0298   -0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066    0.6549   -1.6081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2790    0.0751    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9446   -1.2932    0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2698   -1.2605    1.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0187   -0.0246    0.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7644   -0.1129    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662    0.9142   -0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8284    2.0214   -0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306    3.0711   -1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2657    0.7811   -0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931   -0.3364   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047   -0.3725   -0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730   -1.5903   -1.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983   -1.2726   -1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6929   -0.3231   -0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5504   -0.9616    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7881   -0.1929    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7340    0.8697    1.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8657    1.6202    1.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0820    1.3162    1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2046    2.0831    1.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1310    0.2447    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3683   -0.0357   -0.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5553   -1.0964   -1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952   -0.5136    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245   -1.2496    1.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4664   -1.1408    1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3789   -0.0797    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212   -1.3380    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182   -1.2515    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860   -2.2741    1.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415   -3.4206    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6948    2.3143    1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9761    2.6066    1.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0343    1.9154    0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3366    2.2028    1.3635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3803   -1.7023   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1639   -0.4305   -2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7764   -0.9699   -1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4048   -0.1188   -1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4843    2.0320   -0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1367    0.3191   -1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887    0.5333    1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301   -1.8640    1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7576   -1.7847   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4716   -2.0606    1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960    2.6339   -2.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7949    3.9055   -1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    3.3289   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7900    1.5933   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6258    0.3784   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482   -2.1697   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914   -0.7384   -2.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845    0.6205   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8937   -1.9503    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7647    1.1157    2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8039    2.4523    2.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0986    1.8647    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6910   -1.0932   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4806   -0.9980   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5982   -2.0417   -0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0556   -1.3414   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702   -0.9401    2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1967   -2.1075    0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091    0.9390    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8819   -2.2241    0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126   -3.1186    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624   -4.2231    1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151   -3.8299    0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8858    2.8831    1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1745    3.3843    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1119    1.6877    0.9617 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 22 32  1  0
 32 33  1  0
 33 34  1  0
 17 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
  5 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41  3  1  0
 36 12  1  0
 34 18  1  0
 34 21  1  0
 31 23  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  6 47  1  0
  7 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 15 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 20 58  1  0
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 21 60  1  0
 22 61  1  0
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 25 63  1  0
 27 64  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 33 69  1  0
 33 70  1  0
 34 71  1  0
 35 72  1  0
 38 73  1  0
 38 74  1  0
 38 75  1  0
 39 76  1  0
 40 77  1  0
 42 78  1  0
M  END

  Mrv1652308141918272D          

 42 46  0  0  0  0            999 V2000
    1.6931    8.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063    1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707    3.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059    5.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -3.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440    6.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    3.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030    6.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960    6.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556   -2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469    4.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047    2.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608    4.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550    7.4011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585   -4.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601    5.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411    7.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626   -2.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543    2.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637    3.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498    3.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 16  5  1  0  0  0  0
 16  9  2  0  0  0  0
 17  6  1  0  0  0  0
 17 10  2  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21  7  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 23 21  2  0  0  0  0
 24 10  1  0  0  0  0
 24 22  2  0  0  0  0
 25 11  1  0  0  0  0
 26 12  2  0  0  0  0
 27 13  1  0  0  0  0
 28 16  1  0  0  0  0
 28 27  1  0  0  0  0
 29 17  1  0  0  0  0
 29 19  1  0  0  0  0
 30 18  1  0  0  0  0
 30 20  1  0  0  0  0
 31 25  2  0  0  0  0
 31 26  1  0  0  0  0
 32 13  1  0  0  0  0
 33 21  1  0  0  0  0
 34 22  1  0  0  0  0
 35 28  1  0  0  0  0
 36  1  1  0  0  0  0
 36 23  1  0  0  0  0
 37  2  1  0  0  0  0
 37 24  1  0  0  0  0
 38  3  1  0  0  0  0
 38 25  1  0  0  0  0
 39  4  1  0  0  0  0
 39 26  1  0  0  0  0
 40 15  1  0  0  0  0
 40 29  1  0  0  0  0
 41 14  1  0  0  0  0
 41 30  1  0  0  0  0
 42 27  1  0  0  0  0
 42 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304574

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1OC(CO)C(O)C1=CC(OC)=C(O)C=C1)C1OCC2C1COC2C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H36O11/c1-36-23-9-16(5-7-21(23)33)28(35)27(13-32)42-31-25(38-3)11-18(12-26(31)39-4)30-20-15-40-29(19(20)14-41-30)17-6-8-22(34)24(10-17)37-2/h5-12,19-20,27-30,32-35H,13-15H2,1-4H3

> <INCHI_KEY>
DVTIDVKFFJRCAB-UHFFFAOYSA-N

> <FORMULA>
C31H36O11

> <MOLECULAR_WEIGHT>
584.618

> <EXACT_MASS>
584.225761979

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
60.650013417189015

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-hydroxy-3-methoxyphenyl)-2-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}propane-1,3-diol

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.2685489836666664

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.210629689535141

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.608695045299278

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9898435205743867

> <JCHEM_POLAR_SURFACE_AREA>
145.53

> <JCHEM_REFRACTIVITY>
151.02740000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-hydroxy-3-methoxyphenyl)-2-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}propane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304574
     RDKit          3D
hemsleyanoside
 78 82  0  0  0  0  0  0  0  0999 V2000
   -9.7436   -0.7501   -1.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8723    0.2586   -0.5081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7968    0.9489    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5084    0.6685   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4093    1.3288    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0413    1.0298   -0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066    0.6549   -1.6081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2790    0.0751    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9446   -1.2932    0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2698   -1.2605    1.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0187   -0.0246    0.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7644   -0.1129    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662    0.9142   -0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8284    2.0214   -0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306    3.0711   -1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2657    0.7811   -0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931   -0.3364   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047   -0.3725   -0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730   -1.5903   -1.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983   -1.2726   -1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6929   -0.3231   -0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5504   -0.9616    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7881   -0.1929    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7340    0.8697    1.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8657    1.6202    1.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0820    1.3162    1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2046    2.0831    1.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1310    0.2447    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3683   -0.0357   -0.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5553   -1.0964   -1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952   -0.5136    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245   -1.2496    1.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4664   -1.1408    1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3789   -0.0797    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212   -1.3380    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182   -1.2515    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860   -2.2741    1.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415   -3.4206    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6948    2.3143    1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9761    2.6066    1.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0343    1.9154    0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3366    2.2028    1.3635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3803   -1.7023   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1639   -0.4305   -2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7764   -0.9699   -1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4048   -0.1188   -1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4843    2.0320   -0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1367    0.3191   -1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887    0.5333    1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301   -1.8640    1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7576   -1.7847   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4716   -2.0606    1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960    2.6339   -2.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7949    3.9055   -1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    3.3289   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7900    1.5933   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6258    0.3784   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482   -2.1697   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914   -0.7384   -2.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845    0.6205   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8937   -1.9503    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7647    1.1157    2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8039    2.4523    2.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0986    1.8647    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6910   -1.0932   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4806   -0.9980   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5982   -2.0417   -0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0556   -1.3414   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702   -0.9401    2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1967   -2.1075    0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091    0.9390    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8819   -2.2241    0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126   -3.1186    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624   -4.2231    1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151   -3.8299    0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8858    2.8831    1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1745    3.3843    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1119    1.6877    0.9617 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 22 32  1  0
 32 33  1  0
 33 34  1  0
 17 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
  5 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41  3  1  0
 36 12  1  0
 34 18  1  0
 34 21  1  0
 31 23  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  6 47  1  0
  7 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 15 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 24 62  1  0
 25 63  1  0
 27 64  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 33 69  1  0
 33 70  1  0
 34 71  1  0
 35 72  1  0
 38 73  1  0
 38 74  1  0
 38 75  1  0
 39 76  1  0
 40 77  1  0
 42 78  1  0
M  END

HEADER    PROTEIN                                 14-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-19         0                                  
HETATM    1  C   UNK     0       3.160  15.600   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.739  -6.756   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.625   3.195   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.985   5.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.558  10.062   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.745  -4.331   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.588  11.206   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.220  -5.795   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.575  11.847   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.281  -3.507   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.388   2.555   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.924   3.379   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.003   7.453   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.370  -1.722   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.299   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.051  10.382   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.775  -3.186   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.894   2.235   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.835  -1.246   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.835   0.294   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.112  12.671   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.727  -6.116   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.606  12.991   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.757  -4.971   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.088   4.019   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.449   4.844   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.497   7.773   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.021   9.238   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.299  -1.722   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.942   5.164   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.033   8.597   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.143  13.815   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       7.203  -7.580   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.486   9.558   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.130  14.456   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.264  -5.291   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.595   4.340   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.479   5.988   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.204  -0.476   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.465  -0.476   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.466   6.629   0.000  0.00  0.00           O+0
CONECT    1   36                                                            
CONECT    2   37                                                            
CONECT    3   38                                                            
CONECT    4   39                                                            
CONECT    5    7   16                                                       
CONECT    6    8   17                                                       
CONECT    7    5   21                                                       
CONECT    8    6   22                                                       
CONECT    9   16   23                                                       
CONECT   10   17   24                                                       
CONECT   11   18   25                                                       
CONECT   12   18   26                                                       
CONECT   13   27   32                                                       
CONECT   14   19   41                                                       
CONECT   15   20   40                                                       
CONECT   16    5    9   28                                                  
CONECT   17    6   10   29                                                  
CONECT   18   11   12   30                                                  
CONECT   19   14   20   29                                                  
CONECT   20   15   19   30                                                  
CONECT   21    7   23   33                                                  
CONECT   22    8   24   34                                                  
CONECT   23    9   21   36                                                  
CONECT   24   10   22   37                                                  
CONECT   25   11   31   38                                                  
CONECT   26   12   31   39                                                  
CONECT   27   13   28   42                                                  
CONECT   28   16   27   35                                                  
CONECT   29   17   19   40                                                  
CONECT   30   18   20   41                                                  
CONECT   31   25   26   42                                                  
CONECT   32   13                                                            
CONECT   33   21                                                            
CONECT   34   22                                                            
CONECT   35   28                                                            
CONECT   36    1   23                                                       
CONECT   37    2   24                                                       
CONECT   38    3   25                                                       
CONECT   39    4   26                                                       
CONECT   40   15   29                                                       
CONECT   41   14   30                                                       
CONECT   42   27   31                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0304574
HETATM    1  C1  UNL     1      -9.744  -0.750  -1.467  1.00  0.00           C  
HETATM    2  O1  UNL     1      -9.872   0.259  -0.508  1.00  0.00           O  
HETATM    3  C2  UNL     1      -8.797   0.949   0.027  1.00  0.00           C  
HETATM    4  C3  UNL     1      -7.508   0.669  -0.371  1.00  0.00           C  
HETATM    5  C4  UNL     1      -6.409   1.329   0.133  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.041   1.030  -0.278  1.00  0.00           C  
HETATM    7  O2  UNL     1      -5.007   0.655  -1.608  1.00  0.00           O  
HETATM    8  C6  UNL     1      -4.279   0.075   0.645  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.945  -1.293   0.706  1.00  0.00           C  
HETATM   10  O3  UNL     1      -6.270  -1.261   1.051  1.00  0.00           O  
HETATM   11  O4  UNL     1      -3.019  -0.025   0.339  1.00  0.00           O  
HETATM   12  C8  UNL     1      -1.764  -0.113   0.058  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.066   0.914  -0.619  1.00  0.00           C  
HETATM   14  O5  UNL     1      -1.828   2.021  -0.959  1.00  0.00           O  
HETATM   15  C10 UNL     1      -1.131   3.071  -1.648  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.266   0.781  -0.898  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.993  -0.336  -0.543  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.405  -0.373  -0.897  1.00  0.00           C  
HETATM   19  O6  UNL     1       2.873  -1.590  -1.373  1.00  0.00           O  
HETATM   20  C14 UNL     1       4.198  -1.273  -1.652  1.00  0.00           C  
HETATM   21  C15 UNL     1       4.693  -0.323  -0.587  1.00  0.00           C  
HETATM   22  C16 UNL     1       5.550  -0.962   0.448  1.00  0.00           C  
HETATM   23  C17 UNL     1       6.788  -0.193   0.730  1.00  0.00           C  
HETATM   24  C18 UNL     1       6.734   0.870   1.595  1.00  0.00           C  
HETATM   25  C19 UNL     1       7.866   1.620   1.890  1.00  0.00           C  
HETATM   26  C20 UNL     1       9.082   1.316   1.317  1.00  0.00           C  
HETATM   27  O7  UNL     1      10.205   2.083   1.627  1.00  0.00           O  
HETATM   28  C21 UNL     1       9.131   0.245   0.446  1.00  0.00           C  
HETATM   29  O8  UNL     1      10.368  -0.036  -0.113  1.00  0.00           O  
HETATM   30  C22 UNL     1      10.555  -1.096  -1.013  1.00  0.00           C  
HETATM   31  C23 UNL     1       7.995  -0.514   0.147  1.00  0.00           C  
HETATM   32  O9  UNL     1       4.825  -1.250   1.571  1.00  0.00           O  
HETATM   33  C24 UNL     1       3.466  -1.141   1.267  1.00  0.00           C  
HETATM   34  C25 UNL     1       3.379  -0.080   0.193  1.00  0.00           C  
HETATM   35  C26 UNL     1       0.321  -1.338   0.115  1.00  0.00           C  
HETATM   36  C27 UNL     1      -1.018  -1.252   0.418  1.00  0.00           C  
HETATM   37  O10 UNL     1      -1.686  -2.274   1.085  1.00  0.00           O  
HETATM   38  C28 UNL     1      -0.942  -3.421   1.449  1.00  0.00           C  
HETATM   39  C29 UNL     1      -6.695   2.314   1.087  1.00  0.00           C  
HETATM   40  C30 UNL     1      -7.976   2.607   1.495  1.00  0.00           C  
HETATM   41  C31 UNL     1      -9.034   1.915   0.958  1.00  0.00           C  
HETATM   42  O11 UNL     1     -10.337   2.203   1.363  1.00  0.00           O  
HETATM   43  H1  UNL     1      -9.380  -1.702  -1.036  1.00  0.00           H  
HETATM   44  H2  UNL     1      -9.164  -0.430  -2.364  1.00  0.00           H  
HETATM   45  H3  UNL     1     -10.776  -0.970  -1.867  1.00  0.00           H  
HETATM   46  H4  UNL     1      -7.405  -0.119  -1.130  1.00  0.00           H  
HETATM   47  H5  UNL     1      -4.484   2.032  -0.266  1.00  0.00           H  
HETATM   48  H6  UNL     1      -4.137   0.319  -1.903  1.00  0.00           H  
HETATM   49  H7  UNL     1      -4.489   0.533   1.686  1.00  0.00           H  
HETATM   50  H8  UNL     1      -4.330  -1.864   1.466  1.00  0.00           H  
HETATM   51  H9  UNL     1      -4.758  -1.785  -0.266  1.00  0.00           H  
HETATM   52  H10 UNL     1      -6.472  -2.061   1.606  1.00  0.00           H  
HETATM   53  H11 UNL     1      -0.796   2.634  -2.635  1.00  0.00           H  
HETATM   54  H12 UNL     1      -1.795   3.906  -1.890  1.00  0.00           H  
HETATM   55  H13 UNL     1      -0.262   3.329  -1.036  1.00  0.00           H  
HETATM   56  H14 UNL     1       0.790   1.593  -1.426  1.00  0.00           H  
HETATM   57  H15 UNL     1       2.626   0.378  -1.714  1.00  0.00           H  
HETATM   58  H16 UNL     1       4.848  -2.170  -1.691  1.00  0.00           H  
HETATM   59  H17 UNL     1       4.191  -0.738  -2.642  1.00  0.00           H  
HETATM   60  H18 UNL     1       5.084   0.621  -0.995  1.00  0.00           H  
HETATM   61  H19 UNL     1       5.894  -1.950   0.021  1.00  0.00           H  
HETATM   62  H20 UNL     1       5.765   1.116   2.055  1.00  0.00           H  
HETATM   63  H21 UNL     1       7.804   2.452   2.572  1.00  0.00           H  
HETATM   64  H22 UNL     1      11.099   1.865   1.210  1.00  0.00           H  
HETATM   65  H23 UNL     1       9.691  -1.093  -1.720  1.00  0.00           H  
HETATM   66  H24 UNL     1      11.481  -0.998  -1.608  1.00  0.00           H  
HETATM   67  H25 UNL     1      10.598  -2.042  -0.450  1.00  0.00           H  
HETATM   68  H26 UNL     1       8.056  -1.341  -0.531  1.00  0.00           H  
HETATM   69  H27 UNL     1       2.870  -0.940   2.154  1.00  0.00           H  
HETATM   70  H28 UNL     1       3.197  -2.107   0.800  1.00  0.00           H  
HETATM   71  H29 UNL     1       3.309   0.939   0.562  1.00  0.00           H  
HETATM   72  H30 UNL     1       0.882  -2.224   0.394  1.00  0.00           H  
HETATM   73  H31 UNL     1      -0.113  -3.119   2.142  1.00  0.00           H  
HETATM   74  H32 UNL     1      -1.562  -4.223   1.858  1.00  0.00           H  
HETATM   75  H33 UNL     1      -0.415  -3.830   0.542  1.00  0.00           H  
HETATM   76  H34 UNL     1      -5.886   2.883   1.536  1.00  0.00           H  
HETATM   77  H35 UNL     1      -8.174   3.384   2.244  1.00  0.00           H  
HETATM   78  H36 UNL     1     -11.112   1.688   0.962  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3
CONECT    3    4    4   41
CONECT    4    5   46
CONECT    5    6   39   39
CONECT    6    7    8   47
CONECT    7   48
CONECT    8    9   11   49
CONECT    9   10   50   51
CONECT   10   52
CONECT   11   12
CONECT   12   13   13   36
CONECT   13   14   16
CONECT   14   15
CONECT   15   53   54   55
CONECT   16   17   17   56
CONECT   17   18   35
CONECT   18   19   34   57
CONECT   19   20
CONECT   20   21   58   59
CONECT   21   22   34   60
CONECT   22   23   32   61
CONECT   23   24   24   31
CONECT   24   25   62
CONECT   25   26   26   63
CONECT   26   27   28
CONECT   27   64
CONECT   28   29   31   31
CONECT   29   30
CONECT   30   65   66   67
CONECT   31   68
CONECT   32   33
CONECT   33   34   69   70
CONECT   34   71
CONECT   35   36   36   72
CONECT   36   37
CONECT   37   38
CONECT   38   73   74   75
CONECT   39   40   76
CONECT   40   41   41   77
CONECT   41   42
CONECT   42   78
END

HMDB0304574
     RDKit          3D
hemsleyanoside
 78 82  0  0  0  0  0  0  0  0999 V2000
   -9.7436   -0.7501   -1.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8723    0.2586   -0.5081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7968    0.9489    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5084    0.6685   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4093    1.3288    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0413    1.0298   -0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066    0.6549   -1.6081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2790    0.0751    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9446   -1.2932    0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2698   -1.2605    1.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0187   -0.0246    0.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7644   -0.1129    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662    0.9142   -0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8284    2.0214   -0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306    3.0711   -1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2657    0.7811   -0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931   -0.3364   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047   -0.3725   -0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730   -1.5903   -1.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983   -1.2726   -1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6929   -0.3231   -0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5504   -0.9616    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7881   -0.1929    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7340    0.8697    1.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8657    1.6202    1.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0820    1.3162    1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2046    2.0831    1.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1310    0.2447    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3683   -0.0357   -0.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5553   -1.0964   -1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952   -0.5136    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245   -1.2496    1.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4664   -1.1408    1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3789   -0.0797    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212   -1.3380    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182   -1.2515    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860   -2.2741    1.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415   -3.4206    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6948    2.3143    1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9761    2.6066    1.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0343    1.9154    0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3366    2.2028    1.3635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3803   -1.7023   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1639   -0.4305   -2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7764   -0.9699   -1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4048   -0.1188   -1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4843    2.0320   -0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1367    0.3191   -1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887    0.5333    1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301   -1.8640    1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7576   -1.7847   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4716   -2.0606    1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960    2.6339   -2.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7949    3.9055   -1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    3.3289   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7900    1.5933   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6258    0.3784   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482   -2.1697   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914   -0.7384   -2.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845    0.6205   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8937   -1.9503    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7647    1.1157    2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8039    2.4523    2.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0986    1.8647    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6910   -1.0932   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4806   -0.9980   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5982   -2.0417   -0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0556   -1.3414   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702   -0.9401    2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1967   -2.1075    0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091    0.9390    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8819   -2.2241    0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126   -3.1186    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624   -4.2231    1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151   -3.8299    0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8858    2.8831    1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1745    3.3843    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1119    1.6877    0.9617 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 22 32  1  0
 32 33  1  0
 33 34  1  0
 17 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
  5 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41  3  1  0
 36 12  1  0
 34 18  1  0
 34 21  1  0
 31 23  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  6 47  1  0
  7 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 15 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 24 62  1  0
 25 63  1  0
 27 64  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 33 69  1  0
 33 70  1  0
 34 71  1  0
 35 72  1  0
 38 73  1  0
 38 74  1  0
 38 75  1  0
 39 76  1  0
 40 77  1  0
 42 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
g(8-O-4)S(8-8)g	ChEBI

Chemical Formula

C₃₁H₃₆O₁₁

Average Molecular Weight

584.618

Monoisotopic Molecular Weight

584.225761979

IUPAC Name

1-(4-hydroxy-3-methoxyphenyl)-2-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}propane-1,3-diol

Traditional Name

1-(4-hydroxy-3-methoxyphenyl)-2-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}propane-1,3-diol

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1OC(CO)C(O)C1=CC(OC)=C(O)C=C1)C1OCC2C1COC2C1=CC(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C31H36O11/c1-36-23-9-16(5-7-21(23)33)28(35)27(13-32)42-31-25(38-3)11-18(12-26(31)39-4)30-20-15-40-29(19(20)14-41-30)17-6-8-22(34)24(10-17)37-2/h5-12,19-20,27-30,32-35H,13-15H2,1-4H3

InChI Key

DVTIDVKFFJRCAB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Not Available

Direct Parent

Furanoid lignans

Alternative Parents

Substituents

Furanoid lignan
Furofuran lignan skeleton
Methoxyphenol
Dimethoxybenzene
M-dimethoxybenzene
Methoxybenzene
Anisole
Phenoxy compound
Furofuran
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Organic oxygen compound
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

phenols (CHEBI:86593 )
monomethoxybenzene (CHEBI:86593 )
lignan (CHEBI:86593 )

Ontology

Not Available

Exogenous (HMDB: HMDB0304574)

Food

Cereal and cereal product

Cereal

Cereal product

Cereals and cereal products (FooDB: FOOD00858)

Soy

Soy bean (FooDB: FOOD00085)

Herb and spice

Herb

Amaranth (FooDB: FOOD00288)
Teff (FooDB: FOOD00489)

Other seed

Quinoa (FooDB: FOOD00441)

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
logP	2.53	ALOGPS
logP	2.27	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.61	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	145.53 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	151.03 m³·mol⁻¹	ChemAxon
Polarizability	60.65 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	237.358	32859911
AllCCS	[M+H-H2O]+	235.922	32859911
AllCCS	[M+Na]+	239.025	32859911
AllCCS	[M+NH4]+	238.657	32859911
AllCCS	[M-H]-	232.463	32859911
AllCCS	[M+Na-2H]-	234.957	32859911
AllCCS	[M+HCOO]-	237.837	32859911
DeepCCS	[M+H]+	228.048	30932474
DeepCCS	[M-H]-	225.652	30932474
DeepCCS	[M-2H]-	258.537	30932474
DeepCCS	[M+Na]+	233.96	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hemsleyanoside 10V, Positive-QTOF	splash10-002r-0901040000-0e3e02a9f7998618fc75	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hemsleyanoside 20V, Positive-QTOF	splash10-002b-0900020000-a61d9fd15d3864ee3f10	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hemsleyanoside 40V, Positive-QTOF	splash10-0059-3900000000-2fef0ceec970e1f8dfbe	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hemsleyanoside 10V, Negative-QTOF	splash10-001i-0700190000-730ef9360b9d2b6a5909	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hemsleyanoside 20V, Negative-QTOF	splash10-00di-5603690000-ddaf2fc42c7abd3ccd69	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hemsleyanoside 40V, Negative-QTOF	splash10-001r-0609060000-530c6a1d638eac867c03	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

FooDB ID

FDB093514

KNApSAcK ID

C00038661

Chemspider ID

26540182

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

50909266

PDB ID

Not Available

ChEBI ID

86593

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

Not Available

Showing metabocard for hemsleyanoside (HMDB0304574)

MOL for HMDB0304574 (hemsleyanoside)

3D MOL for HMDB0304574 (hemsleyanoside)

3D SDF for HMDB0304574 (hemsleyanoside)

3D-SDF for HMDB0304574 (hemsleyanoside)

PDB for HMDB0304574 (hemsleyanoside)

3D PDB for HMDB0304574 (hemsleyanoside)

SMILES for HMDB0304574 (hemsleyanoside)

INCHI for HMDB0304574 (hemsleyanoside)

Structure for HMDB0304574 (hemsleyanoside)

3D Structure for HMDB0304574 (hemsleyanoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra