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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:40:51 UTC

Update Date

2022-03-07 02:54:57 UTC

HMDB ID

HMDB0036527

Secondary Accession Numbers

HMDB36527

Metabolite Identification

Common Name

Myricanol 5-[arabinosyl-(1->6)-glucoside]

Description

Myricanol 5-[arabinosyl-(1->6)-glucoside] belongs to the class of organic compounds known as meta,meta-bridged biphenyls. These are cyclic diarylheptanoids where the two aryl groups are linked to each other by an ether group conjugated to their 3-position. Myricanol 5-[arabinosyl-(1->6)-glucoside] is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, myricanol 5-[arabinosyl-(1->6)-glucoside] has been detected, but not quantified in, fruits. This could make myricanol 5-[arabinosyl-(1->6)-glucoside] a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061309112D          

 47 51  0  0  0  0            999 V2000
    1.7266    3.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5101    3.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5323   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557   -1.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702   -0.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781   -1.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5356    0.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483    1.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681   -0.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2934    2.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583    0.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965    0.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2435   -1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784   -3.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808    0.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456   -0.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035    1.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631    1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710    2.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067   -0.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296   -0.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928   -0.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332    0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4199   -3.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720    1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545    2.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316    2.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316   -4.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399   -2.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104    0.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9143   -3.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -2.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908    0.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161    3.0235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892   -1.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156   -0.2309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    1.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123   -3.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051   -5.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036   -4.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246    3.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2684    2.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6031   -2.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -0.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4508    1.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847   -2.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  2  0  0  0  0
 16  5  1  0  0  0  0
 16 12  2  0  0  0  0
 17  6  1  0  0  0  0
 17  9  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 20 18  2  0  0  0  0
 21 13  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 26 16  1  0  0  0  0
 27 19  2  0  0  0  0
 28 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 25  1  0  0  0  0
 30 25  1  0  0  0  0
 31 24  1  0  0  0  0
 32 14  1  0  0  0  0
 32 29  1  0  0  0  0
 33 14  1  0  0  0  0
 34 17  1  0  0  0  0
 35 20  1  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 24  1  0  0  0  0
 39 25  1  0  0  0  0
 40 29  1  0  0  0  0
 41 32  1  0  0  0  0
 42  1  1  0  0  0  0
 42 27  1  0  0  0  0
 43  2  1  0  0  0  0
 43 28  1  0  0  0  0
 44 13  1  0  0  0  0
 44 30  1  0  0  0  0
 45 21  1  0  0  0  0
 45 31  1  0  0  0  0
 46 26  1  0  0  0  0
 46 31  1  0  0  0  0
 47 30  1  0  0  0  0
 47 32  1  0  0  0  0
M  END

HMDB0036527
     RDKit          3D
Myricanol 5-[arabinosyl-(1->6)-glucoside]
 91 95  0  0  0  0  0  0  0  0999 V2000
   -3.8644    1.2641   -1.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0656    0.1614   -0.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243    0.0581    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977    0.4838    1.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172    0.3190    2.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8304   -0.0287    2.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749   -0.4692    0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759   -0.9145    0.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769   -0.4402   -0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743   -1.5817   -1.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573   -1.3435   -2.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8055   -2.3923   -3.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623   -2.1252   -4.8557 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104   -3.2447   -5.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176   -4.3390   -5.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177   -4.3049   -5.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5223   -4.1185   -4.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2415   -5.6671   -5.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6612   -5.7427   -6.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1241   -3.1366   -6.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5843   -1.9682   -5.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640   -2.8701   -6.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5616   -3.7234   -8.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188   -1.3326   -2.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1484   -2.6287   -2.2068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803   -0.8245   -0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995   -1.9473    0.2018 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736    0.1981   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750    1.3484   -1.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910   -0.4957    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6677   -0.9918   -1.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0338   -2.3723   -1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396    0.1374    3.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920    1.2326    4.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    2.6571    3.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356    3.4444    4.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094    4.6650    3.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6023    5.6783    3.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9749    5.2878    4.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1754    4.4169    4.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7480    3.3225    3.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0562    2.8638    3.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5036    1.6696    3.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6212    0.8710    2.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0134   -0.3586    2.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3171    1.3007    2.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9516    2.5762    2.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7960    1.4238   -1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0763    1.0510   -2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6356    2.1854   -0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841    0.5946    3.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    0.3156   -1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232   -0.3588   -3.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563   -3.3972   -3.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628   -2.3422   -4.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299   -3.5602   -6.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9078   -3.5711   -3.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7696   -5.8614   -6.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405   -6.4769   -5.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0209   -5.4965   -5.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895   -3.3911   -6.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0996   -2.3064   -4.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291   -1.8299   -7.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1397   -3.3921   -8.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1024   -0.6771   -2.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.9521   -1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656   -0.3733   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765   -2.2779    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222    0.5407    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398    1.8372   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4007   -2.9574   -0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826   -2.7509   -2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904   -2.5045   -0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428    0.3792    2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143   -0.8282    3.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1142    1.2415    4.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6010    0.9480    4.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    3.2175    3.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3097    2.6082    2.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290    3.7640    5.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722    2.7740    4.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307    4.4146    2.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690    6.4259    3.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898    5.9061    3.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039    6.0094    4.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9232    3.9500    5.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9948    5.1168    4.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7311    3.4056    4.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5207    1.3407    3.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9645   -0.4638    2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9439    2.8944    2.5356 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  2  0
  6  7  1  0
  7  8  1  0
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  9 10  1  0
 10 11  1  0
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  7 30  2  0
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  6 33  1  0
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 45 90  1  0
 47 91  1  0
M  END


  Mrv0541 05061309112D          

 47 51  0  0  0  0            999 V2000
    1.7266    3.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5101    3.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5323   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557   -1.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702   -0.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781   -1.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2934    2.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583    0.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965    0.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6784   -3.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808    0.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456   -0.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035    1.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631    1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710    2.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067   -0.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296   -0.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928   -0.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332    0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4199   -3.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720    1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545    2.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316    2.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316   -4.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399   -2.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104    0.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9143   -3.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -2.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1161    3.0235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892   -1.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156   -0.2309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    1.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123   -3.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051   -5.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036   -4.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246    3.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2684    2.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6031   -2.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -0.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4508    1.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847   -2.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  2  0  0  0  0
 16  5  1  0  0  0  0
 16 12  2  0  0  0  0
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 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 26 16  1  0  0  0  0
 27 19  2  0  0  0  0
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 30 25  1  0  0  0  0
 31 24  1  0  0  0  0
 32 14  1  0  0  0  0
 32 29  1  0  0  0  0
 33 14  1  0  0  0  0
 34 17  1  0  0  0  0
 35 20  1  0  0  0  0
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 37 23  1  0  0  0  0
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 39 25  1  0  0  0  0
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 41 32  1  0  0  0  0
 42  1  1  0  0  0  0
 42 27  1  0  0  0  0
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 43 28  1  0  0  0  0
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 44 30  1  0  0  0  0
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 46 31  1  0  0  0  0
 47 30  1  0  0  0  0
 47 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036527

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC2OC(COC3OC(O)(CO)C(O)C3O)C(O)C(O)C2O)C2=CC(=C1OC)C1=C(O)C=CC(CCC(O)CCCC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H44O15/c1-42-27-19-12-16(5-3-4-6-17(34)9-7-15-8-10-20(35)18(19)11-15)26(28(27)43-2)46-31-24(38)23(37)22(36)21(45-31)13-44-30-25(39)29(40)32(41,14-33)47-30/h8,10-12,17,21-25,29-31,33-41H,3-7,9,13-14H2,1-2H3

> <INCHI_KEY>
XNUIYJUJZLMXMW-UHFFFAOYSA-N

> <FORMULA>
C32H44O15

> <MOLECULAR_WEIGHT>
668.6828

> <EXACT_MASS>
668.268020738

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
67.30102208923076

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-6-({[3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.49898683866666627

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.361409734889076

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.657059431350795

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4526540675998003

> <JCHEM_POLAR_SURFACE_AREA>
237.44999999999993

> <JCHEM_REFRACTIVITY>
161.09960000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-6-({[3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036527
     RDKit          3D
Myricanol 5-[arabinosyl-(1->6)-glucoside]
 91 95  0  0  0  0  0  0  0  0999 V2000
   -3.8644    1.2641   -1.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0656    0.1614   -0.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243    0.0581    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977    0.4838    1.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172    0.3190    2.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8304   -0.0287    2.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749   -0.4692    0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759   -0.9145    0.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769   -0.4402   -0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743   -1.5817   -1.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573   -1.3435   -2.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8055   -2.3923   -3.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623   -2.1252   -4.8557 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104   -3.2447   -5.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176   -4.3390   -5.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177   -4.3049   -5.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5223   -4.1185   -4.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2415   -5.6671   -5.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6612   -5.7427   -6.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1241   -3.1366   -6.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5843   -1.9682   -5.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640   -2.8701   -6.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5616   -3.7234   -8.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188   -1.3326   -2.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1484   -2.6287   -2.2068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803   -0.8245   -0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995   -1.9473    0.2018 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736    0.1981   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750    1.3484   -1.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910   -0.4957    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6677   -0.9918   -1.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0338   -2.3723   -1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396    0.1374    3.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920    1.2326    4.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    2.6571    3.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356    3.4444    4.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6023    5.6783    3.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1754    4.4169    4.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7480    3.3225    3.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0562    2.8638    3.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5036    1.6696    3.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6212    0.8710    2.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0134   -0.3586    2.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3171    1.3007    2.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9516    2.5762    2.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7960    1.4238   -1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0763    1.0510   -2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8232   -0.3588   -3.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8299   -3.5602   -6.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9078   -3.5711   -3.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7696   -5.8614   -6.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405   -6.4769   -5.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0209   -5.4965   -5.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895   -3.3911   -6.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0996   -2.3064   -4.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291   -1.8299   -7.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1397   -3.3921   -8.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1024   -0.6771   -2.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.9521   -1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656   -0.3733   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765   -2.2779    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222    0.5407    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398    1.8372   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4007   -2.9574   -0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826   -2.7509   -2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2428    0.3792    2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143   -0.8282    3.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1142    1.2415    4.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6010    0.9480    4.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    3.2175    3.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3097    2.6082    2.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290    3.7640    5.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6307    4.4146    2.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690    6.4259    3.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898    5.9061    3.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039    6.0094    4.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9232    3.9500    5.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9645   -0.4638    2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9439    2.8944    2.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
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 25 66  1  0
 26 67  1  0
 27 68  1  0
 28 69  1  0
 29 70  1  0
 32 71  1  0
 32 72  1  0
 32 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
 34 77  1  0
 35 78  1  0
 35 79  1  0
 36 80  1  0
 36 81  1  0
 37 82  1  0
 38 83  1  0
 39 84  1  0
 39 85  1  0
 40 86  1  0
 40 87  1  0
 42 88  1  0
 43 89  1  0
 45 90  1  0
 47 91  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.223   7.068   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.952   6.722   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.860  -0.723   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.651  -2.212   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.438  -0.133   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.186  -2.333   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.466   0.083   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.677   2.742   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.594  -1.186   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.014   4.132   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.269   1.595   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.167   1.596   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.455  -2.756   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.133  -6.364   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.804   1.473   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.559   1.402   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.058  -1.064   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.607   2.985   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.851   3.106   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.479   4.254   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.319  -1.482   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.855  -1.594   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.720  -0.319   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.049   1.067   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.784  -6.865   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.694   2.676   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.902   4.174   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.366   4.062   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.432  -7.810   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.261  -5.417   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.513   1.178   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.707  -6.945   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.343  -4.839   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.396   0.326   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.817   5.644   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -3.527  -2.980   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.256  -0.431   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -3.913   2.341   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.263  -7.294   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.383  -9.349   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.433  -8.303   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       3.406   5.629   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.501   5.336   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.126  -4.142   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -0.648  -0.096   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.841   2.564   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       1.278  -5.466   0.000  0.00  0.00           O+0
CONECT    1   42                                                            
CONECT    2   43                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3   16                                                       
CONECT    6    4   17                                                       
CONECT    7    9   15                                                       
CONECT    8   10   15                                                       
CONECT    9    7   17                                                       
CONECT   10    8   20                                                       
CONECT   11   15   18                                                       
CONECT   12   16   19                                                       
CONECT   13   21   44                                                       
CONECT   14   32   33                                                       
CONECT   15    7    8   11                                                  
CONECT   16    5   12   26                                                  
CONECT   17    6    9   34                                                  
CONECT   18   11   19   20                                                  
CONECT   19   12   18   27                                                  
CONECT   20   10   18   35                                                  
CONECT   21   13   22   45                                                  
CONECT   22   21   23   36                                                  
CONECT   23   22   24   37                                                  
CONECT   24   23   31   38                                                  
CONECT   25   29   30   39                                                  
CONECT   26   16   28   46                                                  
CONECT   27   19   28   42                                                  
CONECT   28   26   27   43                                                  
CONECT   29   25   32   40                                                  
CONECT   30   25   44   47                                                  
CONECT   31   24   45   46                                                  
CONECT   32   14   29   41   47                                             
CONECT   33   14                                                            
CONECT   34   17                                                            
CONECT   35   20                                                            
CONECT   36   22                                                            
CONECT   37   23                                                            
CONECT   38   24                                                            
CONECT   39   25                                                            
CONECT   40   29                                                            
CONECT   41   32                                                            
CONECT   42    1   27                                                       
CONECT   43    2   28                                                       
CONECT   44   13   30                                                       
CONECT   45   21   31                                                       
CONECT   46   26   31                                                       
CONECT   47   30   32                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

COMPND    HMDB0036527
HETATM    1  C1  UNL     1      -3.864   1.264  -1.323  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.066   0.161  -0.440  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.024   0.058   0.448  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.198   0.484   1.763  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.117   0.319   2.658  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.830  -0.029   2.241  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.675  -0.469   0.918  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.576  -0.915   0.571  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.077  -0.440  -0.690  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.174  -1.582  -1.565  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.057  -1.343  -2.666  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.806  -2.392  -3.750  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.662  -2.125  -4.856  1.00  0.00           O  
HETATM   14  C10 UNL     1       2.810  -3.245  -5.724  1.00  0.00           C  
HETATM   15  O5  UNL     1       3.418  -4.339  -5.025  1.00  0.00           O  
HETATM   16  C11 UNL     1       4.818  -4.305  -5.287  1.00  0.00           C  
HETATM   17  O6  UNL     1       5.522  -4.119  -4.056  1.00  0.00           O  
HETATM   18  C12 UNL     1       5.241  -5.667  -5.867  1.00  0.00           C  
HETATM   19  O7  UNL     1       6.661  -5.743  -6.021  1.00  0.00           O  
HETATM   20  C13 UNL     1       5.124  -3.137  -6.247  1.00  0.00           C  
HETATM   21  O8  UNL     1       5.584  -1.968  -5.549  1.00  0.00           O  
HETATM   22  C14 UNL     1       3.764  -2.870  -6.870  1.00  0.00           C  
HETATM   23  O9  UNL     1       3.562  -3.723  -8.003  1.00  0.00           O  
HETATM   24  C15 UNL     1       3.519  -1.333  -2.155  1.00  0.00           C  
HETATM   25  O10 UNL     1       4.148  -2.629  -2.207  1.00  0.00           O  
HETATM   26  C16 UNL     1       3.580  -0.824  -0.697  1.00  0.00           C  
HETATM   27  O11 UNL     1       3.500  -1.947   0.202  1.00  0.00           O  
HETATM   28  C17 UNL     1       2.474   0.198  -0.415  1.00  0.00           C  
HETATM   29  O12 UNL     1       2.675   1.348  -1.252  1.00  0.00           O  
HETATM   30  C18 UNL     1      -1.791  -0.496   0.053  1.00  0.00           C  
HETATM   31  O13 UNL     1      -1.668  -0.992  -1.223  1.00  0.00           O  
HETATM   32  C19 UNL     1      -2.034  -2.372  -1.232  1.00  0.00           C  
HETATM   33  C20 UNL     1       0.340   0.137   3.198  1.00  0.00           C  
HETATM   34  C21 UNL     1       0.192   1.233   4.293  1.00  0.00           C  
HETATM   35  C22 UNL     1      -0.042   2.657   3.742  1.00  0.00           C  
HETATM   36  C23 UNL     1      -1.136   3.444   4.509  1.00  0.00           C  
HETATM   37  C24 UNL     1      -1.609   4.665   3.696  1.00  0.00           C  
HETATM   38  O14 UNL     1      -0.602   5.678   3.814  1.00  0.00           O  
HETATM   39  C25 UNL     1      -2.975   5.288   4.064  1.00  0.00           C  
HETATM   40  C26 UNL     1      -4.175   4.417   4.492  1.00  0.00           C  
HETATM   41  C27 UNL     1      -4.748   3.322   3.614  1.00  0.00           C  
HETATM   42  C28 UNL     1      -6.056   2.864   3.812  1.00  0.00           C  
HETATM   43  C29 UNL     1      -6.504   1.670   3.221  1.00  0.00           C  
HETATM   44  C30 UNL     1      -5.621   0.871   2.487  1.00  0.00           C  
HETATM   45  O15 UNL     1      -6.013  -0.359   2.044  1.00  0.00           O  
HETATM   46  C31 UNL     1      -4.317   1.301   2.269  1.00  0.00           C  
HETATM   47  C32 UNL     1      -3.952   2.576   2.756  1.00  0.00           C  
HETATM   48  H1  UNL     1      -4.796   1.424  -1.874  1.00  0.00           H  
HETATM   49  H2  UNL     1      -3.076   1.051  -2.052  1.00  0.00           H  
HETATM   50  H3  UNL     1      -3.636   2.185  -0.775  1.00  0.00           H  
HETATM   51  H4  UNL     1      -2.284   0.595   3.698  1.00  0.00           H  
HETATM   52  H5  UNL     1       0.429   0.316  -1.152  1.00  0.00           H  
HETATM   53  H6  UNL     1       1.823  -0.359  -3.093  1.00  0.00           H  
HETATM   54  H7  UNL     1       1.956  -3.397  -3.338  1.00  0.00           H  
HETATM   55  H8  UNL     1       0.763  -2.342  -4.085  1.00  0.00           H  
HETATM   56  H9  UNL     1       1.830  -3.560  -6.098  1.00  0.00           H  
HETATM   57  H10 UNL     1       4.908  -3.571  -3.512  1.00  0.00           H  
HETATM   58  H11 UNL     1       4.770  -5.861  -6.834  1.00  0.00           H  
HETATM   59  H12 UNL     1       4.941  -6.477  -5.192  1.00  0.00           H  
HETATM   60  H13 UNL     1       7.021  -5.496  -5.145  1.00  0.00           H  
HETATM   61  H14 UNL     1       5.890  -3.391  -6.986  1.00  0.00           H  
HETATM   62  H15 UNL     1       6.100  -2.306  -4.789  1.00  0.00           H  
HETATM   63  H16 UNL     1       3.629  -1.830  -7.184  1.00  0.00           H  
HETATM   64  H17 UNL     1       4.140  -3.392  -8.714  1.00  0.00           H  
HETATM   65  H18 UNL     1       4.102  -0.677  -2.812  1.00  0.00           H  
HETATM   66  H19 UNL     1       4.157  -2.952  -1.279  1.00  0.00           H  
HETATM   67  H20 UNL     1       4.566  -0.373  -0.534  1.00  0.00           H  
HETATM   68  H21 UNL     1       2.576  -2.278   0.180  1.00  0.00           H  
HETATM   69  H22 UNL     1       2.522   0.541   0.624  1.00  0.00           H  
HETATM   70  H23 UNL     1       3.440   1.837  -0.896  1.00  0.00           H  
HETATM   71  H24 UNL     1      -1.401  -2.957  -0.555  1.00  0.00           H  
HETATM   72  H25 UNL     1      -1.883  -2.751  -2.247  1.00  0.00           H  
HETATM   73  H26 UNL     1      -3.090  -2.504  -0.975  1.00  0.00           H  
HETATM   74  H27 UNL     1       1.243   0.379   2.627  1.00  0.00           H  
HETATM   75  H28 UNL     1       0.514  -0.828   3.688  1.00  0.00           H  
HETATM   76  H29 UNL     1       1.114   1.242   4.888  1.00  0.00           H  
HETATM   77  H30 UNL     1      -0.601   0.948   4.994  1.00  0.00           H  
HETATM   78  H31 UNL     1       0.901   3.217   3.786  1.00  0.00           H  
HETATM   79  H32 UNL     1      -0.310   2.608   2.681  1.00  0.00           H  
HETATM   80  H33 UNL     1      -0.729   3.764   5.476  1.00  0.00           H  
HETATM   81  H34 UNL     1      -1.972   2.774   4.716  1.00  0.00           H  
HETATM   82  H35 UNL     1      -1.631   4.415   2.630  1.00  0.00           H  
HETATM   83  H36 UNL     1      -0.869   6.426   3.252  1.00  0.00           H  
HETATM   84  H37 UNL     1      -3.290   5.906   3.211  1.00  0.00           H  
HETATM   85  H38 UNL     1      -2.804   6.009   4.875  1.00  0.00           H  
HETATM   86  H39 UNL     1      -3.923   3.950   5.454  1.00  0.00           H  
HETATM   87  H40 UNL     1      -4.995   5.117   4.708  1.00  0.00           H  
HETATM   88  H41 UNL     1      -6.731   3.406   4.473  1.00  0.00           H  
HETATM   89  H42 UNL     1      -7.521   1.341   3.414  1.00  0.00           H  
HETATM   90  H43 UNL     1      -6.965  -0.464   2.200  1.00  0.00           H  
HETATM   91  H44 UNL     1      -2.944   2.894   2.536  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3
CONECT    3    4    4   30
CONECT    4    5   46
CONECT    5    6    6   51
CONECT    6    7   33
CONECT    7    8   30   30
CONECT    8    9
CONECT    9   10   28   52
CONECT   10   11
CONECT   11   12   24   53
CONECT   12   13   54   55
CONECT   13   14
CONECT   14   15   22   56
CONECT   15   16
CONECT   16   17   18   20
CONECT   17   57
CONECT   18   19   58   59
CONECT   19   60
CONECT   20   21   22   61
CONECT   21   62
CONECT   22   23   63
CONECT   23   64
CONECT   24   25   26   65
CONECT   25   66
CONECT   26   27   28   67
CONECT   27   68
CONECT   28   29   69
CONECT   29   70
CONECT   30   31
CONECT   31   32
CONECT   32   71   72   73
CONECT   33   34   74   75
CONECT   34   35   76   77
CONECT   35   36   78   79
CONECT   36   37   80   81
CONECT   37   38   39   82
CONECT   38   83
CONECT   39   40   84   85
CONECT   40   41   86   87
CONECT   41   42   47   47
CONECT   42   43   43   88
CONECT   43   44   89
CONECT   44   45   46   46
CONECT   45   90
CONECT   46   47
CONECT   47   91
END

HMDB0036527
     RDKit          3D
Myricanol 5-[arabinosyl-(1->6)-glucoside]
 91 95  0  0  0  0  0  0  0  0999 V2000
   -3.8644    1.2641   -1.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0656    0.1614   -0.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243    0.0581    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977    0.4838    1.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172    0.3190    2.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8304   -0.0287    2.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749   -0.4692    0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759   -0.9145    0.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769   -0.4402   -0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743   -1.5817   -1.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573   -1.3435   -2.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8055   -2.3923   -3.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623   -2.1252   -4.8557 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104   -3.2447   -5.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176   -4.3390   -5.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177   -4.3049   -5.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5223   -4.1185   -4.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2415   -5.6671   -5.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6612   -5.7427   -6.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1241   -3.1366   -6.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5843   -1.9682   -5.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640   -2.8701   -6.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5616   -3.7234   -8.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188   -1.3326   -2.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1484   -2.6287   -2.2068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803   -0.8245   -0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995   -1.9473    0.2018 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736    0.1981   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750    1.3484   -1.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910   -0.4957    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6677   -0.9918   -1.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0338   -2.3723   -1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396    0.1374    3.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920    1.2326    4.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    2.6571    3.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356    3.4444    4.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094    4.6650    3.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6023    5.6783    3.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9749    5.2878    4.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1754    4.4169    4.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7480    3.3225    3.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0562    2.8638    3.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5036    1.6696    3.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6212    0.8710    2.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0134   -0.3586    2.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3171    1.3007    2.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9516    2.5762    2.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7960    1.4238   -1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9563   -3.3972   -3.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628   -2.3422   -4.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299   -3.5602   -6.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0209   -5.4965   -5.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1024   -0.6771   -2.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.9521   -1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656   -0.3733   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765   -2.2779    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222    0.5407    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398    1.8372   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4007   -2.9574   -0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826   -2.7509   -2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904   -2.5045   -0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428    0.3792    2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143   -0.8282    3.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1142    1.2415    4.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6010    0.9480    4.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    3.2175    3.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3097    2.6082    2.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290    3.7640    5.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722    2.7740    4.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307    4.4146    2.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690    6.4259    3.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898    5.9061    3.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039    6.0094    4.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9232    3.9500    5.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9948    5.1168    4.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7311    3.4056    4.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5207    1.3407    3.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9645   -0.4638    2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9439    2.8944    2.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₂H₄₄O₁₅

Average Molecular Weight

668.6828

Monoisotopic Molecular Weight

668.268020738

IUPAC Name

2-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-6-({[3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol

Traditional Name

2-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-6-({[3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

COC1=C(OC2OC(COC3OC(O)(CO)C(O)C3O)C(O)C(O)C2O)C2=CC(=C1OC)C1=C(O)C=CC(CCC(O)CCCC2)=C1

InChI Identifier

InChI=1S/C32H44O15/c1-42-27-19-12-16(5-3-4-6-17(34)9-7-15-8-10-20(35)18(19)11-15)26(28(27)43-2)46-31-24(38)23(37)22(36)21(45-31)13-44-30-25(39)29(40)32(41,14-33)47-30/h8,10-12,17,21-25,29-31,33-41H,3-7,9,13-14H2,1-2H3

InChI Key

XNUIYJUJZLMXMW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as meta,meta-bridged biphenyls. These are cyclic diarylheptanoids where the two aryl groups are linked to each other by an ether group conjugated to their 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Cyclic diarylheptanoids

Direct Parent

Meta,meta-bridged biphenyls

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036527)
Cytoplasm (HMDB: HMDB0036527)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036527)

Source

Exogenous

Food

Food (HMDB: HMDB0036527)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0036527)

Not Available

Nutrient (HMDB: HMDB0036527)

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	0.6 g/L	ALOGPS
logP	0.66	ALOGPS
logP	0.5	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.66	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	237.45 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	161.1 m³·mol⁻¹	ChemAxon
Polarizability	67.3 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
DarkChem	[M+H]+	244.839	31661259
DarkChem	[M-H]-	236.207	31661259
DeepCCS	[M+H]+	250.975	30932474
DeepCCS	[M-H]-	249.08	30932474
DeepCCS	[M-2H]-	282.322	30932474
DeepCCS	[M+Na]+	256.723	30932474
AllCCS	[M+H]+	244.2	32859911
AllCCS	[M+H-H2O]+	243.6	32859911
AllCCS	[M+NH4]+	244.8	32859911
AllCCS	[M+Na]+	244.9	32859911
AllCCS	[M-H]-	234.0	32859911
AllCCS	[M+Na-2H]-	237.2	32859911
AllCCS	[M+HCOO]-	240.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Myricanol 5-[arabinosyl-(1->6)-glucoside]	COC1=C(OC2OC(COC3OC(O)(CO)C(O)C3O)C(O)C(O)C2O)C2=CC(=C1OC)C1=C(O)C=CC(CCC(O)CCCC2)=C1	4270.8	Standard polar	33892256
Myricanol 5-[arabinosyl-(1->6)-glucoside]	COC1=C(OC2OC(COC3OC(O)(CO)C(O)C3O)C(O)C(O)C2O)C2=CC(=C1OC)C1=C(O)C=CC(CCC(O)CCCC2)=C1	5079.8	Standard non polar	33892256
Myricanol 5-[arabinosyl-(1->6)-glucoside]	COC1=C(OC2OC(COC3OC(O)(CO)C(O)C3O)C(O)C(O)C2O)C2=CC(=C1OC)C1=C(O)C=CC(CCC(O)CCCC2)=C1	5337.3	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 - Myricanol 5-[arabinosyl-(1->6)-glucoside] GC-MS (Non-derivatized) - 70eV, Positive	splash10-0k9i-6021129000-186ec6fc8f4734d5f3b7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-[arabinosyl-(1->6)-glucoside] GC-MS (TMS_2_15) - 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 - Myricanol 5-[arabinosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-0zfu-0009017000-fcb44bd5f3d29cb5b2c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanol 5-[arabinosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-052f-0109011000-8f50553f064146192700	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanol 5-[arabinosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-0a4l-1319000000-7025f2a9280e7f385846	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanol 5-[arabinosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-066s-3237089000-c171aaa821922a649435	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanol 5-[arabinosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-05mw-1509002000-ebbace1ffe3199631147	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanol 5-[arabinosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-0a4l-1229000000-ec063b92165fb6addf18	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanol 5-[arabinosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-03xr-0000092000-af9cb72d8fea33172d08	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanol 5-[arabinosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-0pyi-7901181000-0a2273f9316b672eceba	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanol 5-[arabinosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-0a4l-4009010000-da9b3c8a5306a262f4a0	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanol 5-[arabinosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-0006-0009002000-165ff4f445367e9a40a4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanol 5-[arabinosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-0f79-2404945000-b6f3525ec9ce6415747f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanol 5-[arabinosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-002b-2809210000-254810b81b3360a1003f	2021-09-25	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

Not Available

FooDB ID

FDB015427

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752005

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Myricanol 5-[arabinosyl-(1->6)-glucoside] (HMDB0036527)

MOL for HMDB0036527 (Myricanol 5-[arabinosyl-(1->6)-glucoside])

3D MOL for HMDB0036527 (Myricanol 5-[arabinosyl-(1->6)-glucoside])

3D SDF for HMDB0036527 (Myricanol 5-[arabinosyl-(1->6)-glucoside])

3D-SDF for HMDB0036527 (Myricanol 5-[arabinosyl-(1->6)-glucoside])

PDB for HMDB0036527 (Myricanol 5-[arabinosyl-(1->6)-glucoside])

3D PDB for HMDB0036527 (Myricanol 5-[arabinosyl-(1->6)-glucoside])

SMILES for HMDB0036527 (Myricanol 5-[arabinosyl-(1->6)-glucoside])

INCHI for HMDB0036527 (Myricanol 5-[arabinosyl-(1->6)-glucoside])

Structure for HMDB0036527 (Myricanol 5-[arabinosyl-(1->6)-glucoside])

3D Structure for HMDB0036527 (Myricanol 5-[arabinosyl-(1->6)-glucoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra