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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:40:40 UTC

Update Date

2022-03-07 02:54:57 UTC

HMDB ID

HMDB0036525

Secondary Accession Numbers

HMDB36525

Metabolite Identification

Common Name

Myricanol 5-glucoside

Description

Myricanol 5-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-glucoside has been detected, but not quantified in, fruits. This could make myricanol 5-glucoside a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Myricanol 5-glucoside.

Structure

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


  Mrv0541 05061311022D          

 37 40  0  0  0  0            999 V2000
   -3.5080    0.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254   -1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978   -0.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013    0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2391    1.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301    2.8522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9131    2.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    0.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790    0.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338    2.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0716    3.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8923    3.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375    1.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3753    2.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4434    5.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226    5.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2849    4.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7471    4.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0848    5.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811    5.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5359    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343    0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
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  6 26  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 22  2  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
  4 37  1  0  0  0  0
  3 37  1  0  0  0  0
M  END

HMDB0036525
     RDKit          3D
Myricanol 5-glucoside
 73 76  0  0  0  0  0  0  0  0999 V2000
    3.3046   -1.5818    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356   -0.4805   -0.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4050    0.7606    1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110   -0.1687    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6420   -2.0368   -0.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2601   -1.5932   -2.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -0.5387   -2.8136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778   -0.5860   -4.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2824    0.8316   -4.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166    0.8494   -6.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1707   -2.5612   -4.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498   -3.5458   -5.2817 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9068    1.9412    4.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144    3.1616    3.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033    3.5008    2.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    2.6592    1.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372    3.0646    0.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2335    0.0789    3.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
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 32 70  1  0
 33 71  1  0
 35 72  1  0
 37 73  1  0
M  END


  Mrv0541 05061311022D          

 37 40  0  0  0  0            999 V2000
   -3.5080    0.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254   -1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
  4 37  1  0  0  0  0
  3 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036525

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H36O10/c1-34-25-18-12-15(5-3-4-6-16(29)9-7-14-8-10-19(30)17(18)11-14)24(26(25)35-2)37-27-23(33)22(32)21(31)20(13-28)36-27/h8,10-12,16,20-23,27-33H,3-7,9,13H2,1-2H3

> <INCHI_KEY>
NPSYWDNXSMBWKP-UHFFFAOYSA-N

> <FORMULA>
C27H36O10

> <MOLECULAR_WEIGHT>
520.5687

> <EXACT_MASS>
520.230847372

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
54.010294522526806

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <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-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.8291715840000005

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201138159783833

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.790824635091658

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6891361697500304

> <JCHEM_POLAR_SURFACE_AREA>
158.3

> <JCHEM_REFRACTIVITY>
133.18149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.70e-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-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036525
     RDKit          3D
Myricanol 5-glucoside
 73 76  0  0  0  0  0  0  0  0999 V2000
    3.3046   -1.5818    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356   -0.4805   -0.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4787   -0.3366    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9928    0.6500    0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050    0.7606    1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110   -0.1687    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080   -1.1047   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6420   -2.0368   -0.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2601   -1.5932   -2.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -0.5387   -2.8136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778   -0.5860   -4.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2824    0.8316   -4.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166    0.8494   -6.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896   -1.1474   -4.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9868   -0.2990   -4.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1707   -2.5612   -4.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498   -3.5458   -5.2817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4010   -2.8646   -3.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1047   -3.4052   -3.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714   -1.1700   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637   -2.1340   -1.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711   -1.5894   -2.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438   -0.1356    1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9187   -0.3353    2.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771    0.9457    3.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023    0.8928    4.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1824    2.2729    4.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924    3.1719    3.9110 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141    2.2902    5.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452    1.6004    5.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068    1.9412    4.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144    3.1616    3.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033    3.5008    2.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    2.6592    1.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372    3.0646    0.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987    1.4352    1.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790    1.0482    3.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982   -1.5723    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0006   -1.4957    1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636   -2.5355    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623    1.5523    1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2574   -1.2188   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502   -1.2275   -4.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    1.2062   -4.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0843    1.5251   -4.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298    1.7729   -6.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8456   -1.1502   -5.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7039   -0.4729   -5.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443   -2.6585   -4.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9475   -3.8571   -5.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9017   -3.6618   -2.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313   -3.2503   -2.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034   -2.1954   -3.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5075   -0.5540   -2.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313   -1.6696   -2.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123    0.8019    0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3087   -0.9366    0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9427   -0.7020    2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -1.1298    2.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988    1.0842    4.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097    1.8185    2.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741    0.2396    5.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612    0.4177    3.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383    2.7006    5.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7325    3.5100    3.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    3.3428    6.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194    1.8487    6.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    0.5137    5.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989    1.8511    6.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211    3.8770    4.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2598    4.4642    2.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9812    3.9263    0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335    0.0789    3.3991 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  2  0
 20 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 20  3  1  0
 37 31  2  0
 36  4  1  0
 18  9  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  9 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 22 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 32 70  1  0
 33 71  1  0
 35 72  1  0
 37 73  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  O   UNK     0      -6.548   1.088   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.981  -1.911   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.369  -1.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.309   1.557   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.446   2.916   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.803   5.324   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.704   4.075   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.074   2.671   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.975   1.422   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.507   1.578   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.138   2.983   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.236   4.232   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.867   5.637   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.399   5.794   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.670   3.140   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.301   4.545   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.083  -1.055   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.055   0.139   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.576  -0.106   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.123  -1.545   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.151  -2.739   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.630  -2.494   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.658  -3.688   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.137  -3.443   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.229  -1.009   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.433   6.729   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.965   6.886   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.596   8.291   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.694   9.539   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.162   9.383   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.532   7.978   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.128   8.447   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.758   9.852   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -3.325  10.944   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.261  10.631   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.000   7.821   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.251   0.252   0.000  0.00  0.00           C+0
CONECT    1   19                                                            
CONECT    2    3   24   25                                                  
CONECT    3    2   37                                                       
CONECT    4    5   37                                                       
CONECT    5    4    8                                                       
CONECT    6    7   26                                                       
CONECT    7    6    8   12                                                  
CONECT    8    5    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12   15                                                  
CONECT   12    7   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   11   16                                                       
CONECT   16   15                                                            
CONECT   17   18   22                                                       
CONECT   18   10   17   19                                                  
CONECT   19    1   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   17   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24    2   23                                                       
CONECT   25    2                                                            
CONECT   26    6   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31   35                                                  
CONECT   31   26   30   36                                                  
CONECT   32   28   33                                                       
CONECT   33   32                                                            
CONECT   34   29                                                            
CONECT   35   30                                                            
CONECT   36   31                                                            
CONECT   37    4    3                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0036525
HETATM    1  C1  UNL     1       3.305  -1.582   0.656  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.836  -0.481  -0.122  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.479  -0.337   0.025  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.993   0.650   0.886  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.405   0.761   1.065  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.311  -0.169   0.559  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.808  -1.105  -0.351  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.642  -2.037  -0.911  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.260  -1.593  -2.142  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.564  -0.539  -2.814  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.578  -0.586  -4.247  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.282   0.832  -4.750  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.117   0.849  -6.164  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.890  -1.147  -4.826  1.00  0.00           C  
HETATM   15  O5  UNL     1      -3.987  -0.299  -4.439  1.00  0.00           O  
HETATM   16  C11 UNL     1      -3.171  -2.561  -4.289  1.00  0.00           C  
HETATM   17  O6  UNL     1      -2.850  -3.546  -5.282  1.00  0.00           O  
HETATM   18  C12 UNL     1      -2.401  -2.865  -3.001  1.00  0.00           C  
HETATM   19  O7  UNL     1      -1.105  -3.405  -3.358  1.00  0.00           O  
HETATM   20  C13 UNL     1       0.571  -1.170  -0.654  1.00  0.00           C  
HETATM   21  O8  UNL     1       0.964  -2.134  -1.558  1.00  0.00           O  
HETATM   22  C14 UNL     1       1.771  -1.589  -2.606  1.00  0.00           C  
HETATM   23  C15 UNL     1      -2.744  -0.136   1.044  1.00  0.00           C  
HETATM   24  C16 UNL     1      -2.919  -0.335   2.575  1.00  0.00           C  
HETATM   25  C17 UNL     1      -2.777   0.946   3.431  1.00  0.00           C  
HETATM   26  C18 UNL     1      -1.602   0.893   4.435  1.00  0.00           C  
HETATM   27  C19 UNL     1      -1.182   2.273   4.978  1.00  0.00           C  
HETATM   28  O9  UNL     1      -0.892   3.172   3.911  1.00  0.00           O  
HETATM   29  C20 UNL     1       0.014   2.290   5.961  1.00  0.00           C  
HETATM   30  C21 UNL     1       1.345   1.600   5.582  1.00  0.00           C  
HETATM   31  C22 UNL     1       1.907   1.941   4.226  1.00  0.00           C  
HETATM   32  C23 UNL     1       2.514   3.162   3.930  1.00  0.00           C  
HETATM   33  C24 UNL     1       2.803   3.501   2.599  1.00  0.00           C  
HETATM   34  C25 UNL     1       2.403   2.659   1.554  1.00  0.00           C  
HETATM   35  O10 UNL     1       2.537   3.065   0.256  1.00  0.00           O  
HETATM   36  C26 UNL     1       1.799   1.435   1.833  1.00  0.00           C  
HETATM   37  C27 UNL     1       1.679   1.048   3.180  1.00  0.00           C  
HETATM   38  H1  UNL     1       4.398  -1.572   0.621  1.00  0.00           H  
HETATM   39  H2  UNL     1       3.001  -1.496   1.705  1.00  0.00           H  
HETATM   40  H3  UNL     1       2.964  -2.536   0.241  1.00  0.00           H  
HETATM   41  H4  UNL     1      -0.762   1.552   1.721  1.00  0.00           H  
HETATM   42  H5  UNL     1      -3.257  -1.219  -1.882  1.00  0.00           H  
HETATM   43  H6  UNL     1      -0.750  -1.228  -4.574  1.00  0.00           H  
HETATM   44  H7  UNL     1      -0.361   1.206  -4.289  1.00  0.00           H  
HETATM   45  H8  UNL     1      -2.084   1.525  -4.474  1.00  0.00           H  
HETATM   46  H9  UNL     1      -0.930   1.773  -6.408  1.00  0.00           H  
HETATM   47  H10 UNL     1      -2.846  -1.150  -5.921  1.00  0.00           H  
HETATM   48  H11 UNL     1      -4.704  -0.473  -5.076  1.00  0.00           H  
HETATM   49  H12 UNL     1      -4.244  -2.658  -4.088  1.00  0.00           H  
HETATM   50  H13 UNL     1      -1.948  -3.857  -5.049  1.00  0.00           H  
HETATM   51  H14 UNL     1      -2.902  -3.662  -2.440  1.00  0.00           H  
HETATM   52  H15 UNL     1      -0.531  -3.250  -2.574  1.00  0.00           H  
HETATM   53  H16 UNL     1       1.603  -2.195  -3.502  1.00  0.00           H  
HETATM   54  H17 UNL     1       1.507  -0.554  -2.851  1.00  0.00           H  
HETATM   55  H18 UNL     1       2.831  -1.670  -2.350  1.00  0.00           H  
HETATM   56  H19 UNL     1      -3.212   0.802   0.721  1.00  0.00           H  
HETATM   57  H20 UNL     1      -3.309  -0.937   0.554  1.00  0.00           H  
HETATM   58  H21 UNL     1      -3.943  -0.702   2.728  1.00  0.00           H  
HETATM   59  H22 UNL     1      -2.254  -1.130   2.935  1.00  0.00           H  
HETATM   60  H23 UNL     1      -3.699   1.084   4.011  1.00  0.00           H  
HETATM   61  H24 UNL     1      -2.710   1.819   2.776  1.00  0.00           H  
HETATM   62  H25 UNL     1      -1.874   0.240   5.273  1.00  0.00           H  
HETATM   63  H26 UNL     1      -0.761   0.418   3.938  1.00  0.00           H  
HETATM   64  H27 UNL     1      -2.038   2.701   5.516  1.00  0.00           H  
HETATM   65  H28 UNL     1      -1.733   3.510   3.560  1.00  0.00           H  
HETATM   66  H29 UNL     1       0.246   3.343   6.174  1.00  0.00           H  
HETATM   67  H30 UNL     1      -0.319   1.849   6.909  1.00  0.00           H  
HETATM   68  H31 UNL     1       1.211   0.514   5.663  1.00  0.00           H  
HETATM   69  H32 UNL     1       2.099   1.851   6.340  1.00  0.00           H  
HETATM   70  H33 UNL     1       2.721   3.877   4.722  1.00  0.00           H  
HETATM   71  H34 UNL     1       3.260   4.464   2.394  1.00  0.00           H  
HETATM   72  H35 UNL     1       2.981   3.926   0.245  1.00  0.00           H  
HETATM   73  H36 UNL     1       1.234   0.079   3.399  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   36
CONECT    5    6    6   41
CONECT    6    7   23
CONECT    7    8   20   20
CONECT    8    9
CONECT    9   10   18   42
CONECT   10   11
CONECT   11   12   14   43
CONECT   12   13   44   45
CONECT   13   46
CONECT   14   15   16   47
CONECT   15   48
CONECT   16   17   18   49
CONECT   17   50
CONECT   18   19   51
CONECT   19   52
CONECT   20   21
CONECT   21   22
CONECT   22   53   54   55
CONECT   23   24   56   57
CONECT   24   25   58   59
CONECT   25   26   60   61
CONECT   26   27   62   63
CONECT   27   28   29   64
CONECT   28   65
CONECT   29   30   66   67
CONECT   30   31   68   69
CONECT   31   32   37   37
CONECT   32   33   33   70
CONECT   33   34   71
CONECT   34   35   36   36
CONECT   35   72
CONECT   36   37
CONECT   37   73
END

HMDB0036525
     RDKit          3D
Myricanol 5-glucoside
 73 76  0  0  0  0  0  0  0  0999 V2000
    3.3046   -1.5818    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356   -0.4805   -0.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4787   -0.3366    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9928    0.6500    0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050    0.7606    1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110   -0.1687    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080   -1.1047   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6420   -2.0368   -0.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2601   -1.5932   -2.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -0.5387   -2.8136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778   -0.5860   -4.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2824    0.8316   -4.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166    0.8494   -6.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896   -1.1474   -4.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9868   -0.2990   -4.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1707   -2.5612   -4.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498   -3.5458   -5.2817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4010   -2.8646   -3.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1047   -3.4052   -3.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714   -1.1700   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637   -2.1340   -1.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711   -1.5894   -2.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438   -0.1356    1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9187   -0.3353    2.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771    0.9457    3.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023    0.8928    4.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1824    2.2729    4.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924    3.1719    3.9110 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141    2.2902    5.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452    1.6004    5.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068    1.9412    4.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144    3.1616    3.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033    3.5008    2.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    2.6592    1.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372    3.0646    0.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987    1.4352    1.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790    1.0482    3.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982   -1.5723    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0006   -1.4957    1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636   -2.5355    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623    1.5523    1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2574   -1.2188   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502   -1.2275   -4.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    1.2062   -4.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0843    1.5251   -4.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298    1.7729   -6.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8456   -1.1502   -5.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7039   -0.4729   -5.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443   -2.6585   -4.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9475   -3.8571   -5.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9017   -3.6618   -2.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313   -3.2503   -2.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034   -2.1954   -3.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5075   -0.5540   -2.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313   -1.6696   -2.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123    0.8019    0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3087   -0.9366    0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9427   -0.7020    2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -1.1298    2.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988    1.0842    4.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097    1.8185    2.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741    0.2396    5.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612    0.4177    3.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383    2.7006    5.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7325    3.5100    3.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    3.3428    6.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194    1.8487    6.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    0.5137    5.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989    1.8511    6.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211    3.8770    4.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2598    4.4642    2.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9812    3.9263    0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335    0.0789    3.3991 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  2  0
 20 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 20  3  1  0
 37 31  2  0
 36  4  1  0
 18  9  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  9 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 22 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 32 70  1  0
 33 71  1  0
 35 72  1  0
 37 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Myricanol glucoside	HMDB
Myricanol-15-glucoside	HMDB

Chemical Formula

C₂₇H₃₆O₁₀

Average Molecular Weight

520.5687

Monoisotopic Molecular Weight

520.230847372

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-(hydroxymethyl)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-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

90052-02-1

SMILES

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

InChI Identifier

InChI=1S/C27H36O10/c1-34-25-18-12-15(5-3-4-6-16(29)9-7-14-8-10-19(30)17(18)11-14)24(26(25)35-2)37-27-23(33)22(32)21(31)20(13-28)36-27/h8,10-12,16,20-23,27-33H,3-7,9,13H2,1-2H3

InChI Key

NPSYWDNXSMBWKP-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

Substituents

Meta,meta-bridged biphenyl
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monosaccharide
Benzenoid
Oxane
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Polyol
Organic oxygen compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB36525)

Food

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	220 - 223 °C	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	0.37 g/L	ALOGPS
logP	1.42	ALOGPS
logP	1.83	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.79	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	158.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	133.18 m³·mol⁻¹	ChemAxon
Polarizability	54.01 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	218.0	31661259
DarkChem	[M-H]-	214.127	31661259
DeepCCS	[M+H]+	225.371	30932474
DeepCCS	[M-H]-	222.975	30932474
DeepCCS	[M-2H]-	255.859	30932474
DeepCCS	[M+Na]+	231.283	30932474
AllCCS	[M+H]+	221.0	32859911
AllCCS	[M+H-H2O]+	219.4	32859911
AllCCS	[M+NH4]+	222.5	32859911
AllCCS	[M+Na]+	222.9	32859911
AllCCS	[M-H]-	212.3	32859911
AllCCS	[M+Na-2H]-	213.9	32859911
AllCCS	[M+HCOO]-	215.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.54 minutes	32390414
Predicted by Siyang on May 30, 2022	11.3693 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.01 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	110.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2014.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	187.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	168.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	182.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	118.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	427.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	424.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	448.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	802.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	488.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1294.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	292.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	326.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	427.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	197.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	96.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Myricanol 5-glucoside	COC1=C(OC2OC(CO)C(O)C(O)C2O)C2=CC(=C1OC)C1=C(O)C=CC(CCC(O)CCCC2)=C1	3945.8	Standard polar	33892256
Myricanol 5-glucoside	COC1=C(OC2OC(CO)C(O)C(O)C2O)C2=CC(=C1OC)C1=C(O)C=CC(CCC(O)CCCC2)=C1	4203.7	Standard non polar	33892256
Myricanol 5-glucoside	COC1=C(OC2OC(CO)C(O)C(O)C2O)C2=CC(=C1OC)C1=C(O)C=CC(CCC(O)CCCC2)=C1	4409.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Myricanol 5-glucoside,1TMS,isomer #1	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O)C=C3)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1OC	4416.0	Semi standard non polar	33892256
Myricanol 5-glucoside,1TMS,isomer #2	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O)C=C3)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1OC	4396.1	Semi standard non polar	33892256
Myricanol 5-glucoside,1TMS,isomer #3	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O)C=C3)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1OC	4389.2	Semi standard non polar	33892256
Myricanol 5-glucoside,1TMS,isomer #4	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O)C=C3)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1OC	4408.0	Semi standard non polar	33892256
Myricanol 5-glucoside,1TMS,isomer #5	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(CO)C(O)C(O)C2O)=C1OC	4418.2	Semi standard non polar	33892256
Myricanol 5-glucoside,1TMS,isomer #6	COC1=C2C=C(CCCCC(O[Si](C)(C)C)CCC3=CC2=C(O)C=C3)C(OC2OC(CO)C(O)C(O)C2O)=C1OC	4401.2	Semi standard non polar	33892256
Myricanol 5-glucoside,2TMS,isomer #1	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O)C=C3)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1OC	4336.2	Semi standard non polar	33892256
Myricanol 5-glucoside,2TMS,isomer #10	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O)C=C3)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1OC	4326.4	Semi standard non polar	33892256
Myricanol 5-glucoside,2TMS,isomer #11	COC1=C2C=C(CCCCC(O[Si](C)(C)C)CCC3=CC2=C(O)C=C3)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1OC	4261.7	Semi standard non polar	33892256
Myricanol 5-glucoside,2TMS,isomer #12	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1OC	4290.2	Semi standard non polar	33892256
Myricanol 5-glucoside,2TMS,isomer #13	COC1=C2C=C(CCCCC(O[Si](C)(C)C)CCC3=CC2=C(O)C=C3)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1OC	4283.2	Semi standard non polar	33892256
Myricanol 5-glucoside,2TMS,isomer #14	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1OC	4325.0	Semi standard non polar	33892256
Myricanol 5-glucoside,2TMS,isomer #15	COC1=C2C=C(CCCCC(O[Si](C)(C)C)CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(CO)C(O)C(O)C2O)=C1OC	4287.5	Semi standard non polar	33892256
Myricanol 5-glucoside,2TMS,isomer #2	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O)C=C3)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1OC	4320.0	Semi standard non polar	33892256
Myricanol 5-glucoside,2TMS,isomer #3	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O)C=C3)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1OC	4346.8	Semi standard non polar	33892256
Myricanol 5-glucoside,2TMS,isomer #4	COC1=C2C=C(CCCCC(O[Si](C)(C)C)CCC3=CC2=C(O)C=C3)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1OC	4287.8	Semi standard non polar	33892256
Myricanol 5-glucoside,2TMS,isomer #5	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1OC	4325.9	Semi standard non polar	33892256
Myricanol 5-glucoside,2TMS,isomer #6	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O)C=C3)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1OC	4316.6	Semi standard non polar	33892256
Myricanol 5-glucoside,2TMS,isomer #7	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O)C=C3)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1OC	4321.4	Semi standard non polar	33892256
Myricanol 5-glucoside,2TMS,isomer #8	COC1=C2C=C(CCCCC(O[Si](C)(C)C)CCC3=CC2=C(O)C=C3)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1OC	4282.9	Semi standard non polar	33892256
Myricanol 5-glucoside,2TMS,isomer #9	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1OC	4319.2	Semi standard non polar	33892256
Myricanol 5-glucoside,3TMS,isomer #1	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O)C=C3)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1OC	4268.3	Semi standard non polar	33892256
Myricanol 5-glucoside,3TMS,isomer #10	COC1=C2C=C(CCCCC(O[Si](C)(C)C)CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1OC	4185.5	Semi standard non polar	33892256
Myricanol 5-glucoside,3TMS,isomer #11	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O)C=C3)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1OC	4267.9	Semi standard non polar	33892256
Myricanol 5-glucoside,3TMS,isomer #12	COC1=C2C=C(CCCCC(O[Si](C)(C)C)CCC3=CC2=C(O)C=C3)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1OC	4189.3	Semi standard non polar	33892256
Myricanol 5-glucoside,3TMS,isomer #13	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1OC	4215.2	Semi standard non polar	33892256
Myricanol 5-glucoside,3TMS,isomer #14	COC1=C2C=C(CCCCC(O[Si](C)(C)C)CCC3=CC2=C(O)C=C3)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1OC	4191.3	Semi standard non polar	33892256
Myricanol 5-glucoside,3TMS,isomer #15	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1OC	4223.7	Semi standard non polar	33892256
Myricanol 5-glucoside,3TMS,isomer #16	COC1=C2C=C(CCCCC(O[Si](C)(C)C)CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1OC	4165.6	Semi standard non polar	33892256
Myricanol 5-glucoside,3TMS,isomer #17	COC1=C2C=C(CCCCC(O[Si](C)(C)C)CCC3=CC2=C(O)C=C3)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1OC	4199.0	Semi standard non polar	33892256
Myricanol 5-glucoside,3TMS,isomer #18	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1OC	4225.1	Semi standard non polar	33892256
Myricanol 5-glucoside,3TMS,isomer #19	COC1=C2C=C(CCCCC(O[Si](C)(C)C)CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1OC	4118.8	Semi standard non polar	33892256
Myricanol 5-glucoside,3TMS,isomer #2	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O)C=C3)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1OC	4303.4	Semi standard non polar	33892256
Myricanol 5-glucoside,3TMS,isomer #20	COC1=C2C=C(CCCCC(O[Si](C)(C)C)CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1OC	4165.1	Semi standard non polar	33892256
Myricanol 5-glucoside,3TMS,isomer #3	COC1=C2C=C(CCCCC(O[Si](C)(C)C)CCC3=CC2=C(O)C=C3)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1OC	4219.0	Semi standard non polar	33892256
Myricanol 5-glucoside,3TMS,isomer #4	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1OC	4248.2	Semi standard non polar	33892256
Myricanol 5-glucoside,3TMS,isomer #5	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O)C=C3)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1OC	4279.1	Semi standard non polar	33892256
Myricanol 5-glucoside,3TMS,isomer #6	COC1=C2C=C(CCCCC(O[Si](C)(C)C)CCC3=CC2=C(O)C=C3)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1OC	4191.4	Semi standard non polar	33892256
Myricanol 5-glucoside,3TMS,isomer #7	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1OC	4220.8	Semi standard non polar	33892256
Myricanol 5-glucoside,3TMS,isomer #8	COC1=C2C=C(CCCCC(O[Si](C)(C)C)CCC3=CC2=C(O)C=C3)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1OC	4229.6	Semi standard non polar	33892256
Myricanol 5-glucoside,3TMS,isomer #9	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1OC	4262.1	Semi standard non polar	33892256
Myricanol 5-glucoside,4TMS,isomer #1	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O)C=C3)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1OC	4257.8	Semi standard non polar	33892256
Myricanol 5-glucoside,4TMS,isomer #10	COC1=C2C=C(CCCCC(O[Si](C)(C)C)CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1OC	4108.2	Semi standard non polar	33892256
Myricanol 5-glucoside,4TMS,isomer #11	COC1=C2C=C(CCCCC(O[Si](C)(C)C)CCC3=CC2=C(O)C=C3)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1OC	4133.2	Semi standard non polar	33892256
Myricanol 5-glucoside,4TMS,isomer #12	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1OC	4171.2	Semi standard non polar	33892256
Myricanol 5-glucoside,4TMS,isomer #13	COC1=C2C=C(CCCCC(O[Si](C)(C)C)CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1OC	4052.9	Semi standard non polar	33892256
Myricanol 5-glucoside,4TMS,isomer #14	COC1=C2C=C(CCCCC(O[Si](C)(C)C)CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1OC	4067.2	Semi standard non polar	33892256
Myricanol 5-glucoside,4TMS,isomer #15	COC1=C2C=C(CCCCC(O[Si](C)(C)C)CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1OC	4058.7	Semi standard non polar	33892256
Myricanol 5-glucoside,4TMS,isomer #2	COC1=C2C=C(CCCCC(O[Si](C)(C)C)CCC3=CC2=C(O)C=C3)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1OC	4134.2	Semi standard non polar	33892256
Myricanol 5-glucoside,4TMS,isomer #3	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1OC	4168.9	Semi standard non polar	33892256
Myricanol 5-glucoside,4TMS,isomer #4	COC1=C2C=C(CCCCC(O[Si](C)(C)C)CCC3=CC2=C(O)C=C3)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1OC	4175.2	Semi standard non polar	33892256
Myricanol 5-glucoside,4TMS,isomer #5	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1OC	4201.0	Semi standard non polar	33892256
Myricanol 5-glucoside,4TMS,isomer #6	COC1=C2C=C(CCCCC(O[Si](C)(C)C)CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1OC	4091.6	Semi standard non polar	33892256
Myricanol 5-glucoside,4TMS,isomer #7	COC1=C2C=C(CCCCC(O[Si](C)(C)C)CCC3=CC2=C(O)C=C3)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1OC	4141.1	Semi standard non polar	33892256
Myricanol 5-glucoside,4TMS,isomer #8	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1OC	4178.1	Semi standard non polar	33892256
Myricanol 5-glucoside,4TMS,isomer #9	COC1=C2C=C(CCCCC(O[Si](C)(C)C)CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1OC	4065.2	Semi standard non polar	33892256
Myricanol 5-glucoside,5TMS,isomer #1	COC1=C2C=C(CCCCC(O[Si](C)(C)C)CCC3=CC2=C(O)C=C3)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1OC	4121.0	Semi standard non polar	33892256
Myricanol 5-glucoside,5TMS,isomer #2	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1OC	4159.7	Semi standard non polar	33892256
Myricanol 5-glucoside,5TMS,isomer #3	COC1=C2C=C(CCCCC(O[Si](C)(C)C)CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1OC	4033.1	Semi standard non polar	33892256
Myricanol 5-glucoside,5TMS,isomer #4	COC1=C2C=C(CCCCC(O[Si](C)(C)C)CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1OC	4071.0	Semi standard non polar	33892256
Myricanol 5-glucoside,5TMS,isomer #5	COC1=C2C=C(CCCCC(O[Si](C)(C)C)CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1OC	4039.3	Semi standard non polar	33892256
Myricanol 5-glucoside,5TMS,isomer #6	COC1=C2C=C(CCCCC(O[Si](C)(C)C)CCC3=CC2=C(O[Si](C)(C)C)C=C3)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1OC	4028.5	Semi standard non polar	33892256
Myricanol 5-glucoside,1TBDMS,isomer #1	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O)C=C3)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1OC	4635.3	Semi standard non polar	33892256
Myricanol 5-glucoside,1TBDMS,isomer #2	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O)C=C3)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1OC	4631.5	Semi standard non polar	33892256
Myricanol 5-glucoside,1TBDMS,isomer #3	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O)C=C3)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1OC	4616.2	Semi standard non polar	33892256
Myricanol 5-glucoside,1TBDMS,isomer #4	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O)C=C3)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1OC	4644.4	Semi standard non polar	33892256
Myricanol 5-glucoside,1TBDMS,isomer #5	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O[Si](C)(C)C(C)(C)C)C=C3)C(OC2OC(CO)C(O)C(O)C2O)=C1OC	4634.0	Semi standard non polar	33892256
Myricanol 5-glucoside,1TBDMS,isomer #6	COC1=C2C=C(CCCCC(O[Si](C)(C)C(C)(C)C)CCC3=CC2=C(O)C=C3)C(OC2OC(CO)C(O)C(O)C2O)=C1OC	4628.0	Semi standard non polar	33892256
Myricanol 5-glucoside,2TBDMS,isomer #1	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O)C=C3)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1OC	4763.3	Semi standard non polar	33892256
Myricanol 5-glucoside,2TBDMS,isomer #10	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O)C=C3)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1OC	4755.3	Semi standard non polar	33892256
Myricanol 5-glucoside,2TBDMS,isomer #11	COC1=C2C=C(CCCCC(O[Si](C)(C)C(C)(C)C)CCC3=CC2=C(O)C=C3)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1OC	4678.0	Semi standard non polar	33892256
Myricanol 5-glucoside,2TBDMS,isomer #12	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O[Si](C)(C)C(C)(C)C)C=C3)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1OC	4709.8	Semi standard non polar	33892256
Myricanol 5-glucoside,2TBDMS,isomer #13	COC1=C2C=C(CCCCC(O[Si](C)(C)C(C)(C)C)CCC3=CC2=C(O)C=C3)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1OC	4713.0	Semi standard non polar	33892256
Myricanol 5-glucoside,2TBDMS,isomer #14	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O[Si](C)(C)C(C)(C)C)C=C3)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1OC	4762.6	Semi standard non polar	33892256
Myricanol 5-glucoside,2TBDMS,isomer #15	COC1=C2C=C(CCCCC(O[Si](C)(C)C(C)(C)C)CCC3=CC2=C(O[Si](C)(C)C(C)(C)C)C=C3)C(OC2OC(CO)C(O)C(O)C2O)=C1OC	4719.4	Semi standard non polar	33892256
Myricanol 5-glucoside,2TBDMS,isomer #2	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O)C=C3)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1OC	4738.5	Semi standard non polar	33892256
Myricanol 5-glucoside,2TBDMS,isomer #3	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O)C=C3)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1OC	4777.4	Semi standard non polar	33892256
Myricanol 5-glucoside,2TBDMS,isomer #4	COC1=C2C=C(CCCCC(O[Si](C)(C)C(C)(C)C)CCC3=CC2=C(O)C=C3)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1OC	4724.1	Semi standard non polar	33892256
Myricanol 5-glucoside,2TBDMS,isomer #5	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O[Si](C)(C)C(C)(C)C)C=C3)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1OC	4747.0	Semi standard non polar	33892256
Myricanol 5-glucoside,2TBDMS,isomer #6	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O)C=C3)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1OC	4741.9	Semi standard non polar	33892256
Myricanol 5-glucoside,2TBDMS,isomer #7	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O)C=C3)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1OC	4753.0	Semi standard non polar	33892256
Myricanol 5-glucoside,2TBDMS,isomer #8	COC1=C2C=C(CCCCC(O[Si](C)(C)C(C)(C)C)CCC3=CC2=C(O)C=C3)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1OC	4711.9	Semi standard non polar	33892256
Myricanol 5-glucoside,2TBDMS,isomer #9	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O[Si](C)(C)C(C)(C)C)C=C3)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1OC	4756.3	Semi standard non polar	33892256
Myricanol 5-glucoside,3TBDMS,isomer #1	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O)C=C3)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1OC	4849.2	Semi standard non polar	33892256
Myricanol 5-glucoside,3TBDMS,isomer #10	COC1=C2C=C(CCCCC(O[Si](C)(C)C(C)(C)C)CCC3=CC2=C(O[Si](C)(C)C(C)(C)C)C=C3)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1OC	4772.7	Semi standard non polar	33892256
Myricanol 5-glucoside,3TBDMS,isomer #11	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O)C=C3)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1OC	4832.1	Semi standard non polar	33892256
Myricanol 5-glucoside,3TBDMS,isomer #12	COC1=C2C=C(CCCCC(O[Si](C)(C)C(C)(C)C)CCC3=CC2=C(O)C=C3)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1OC	4746.1	Semi standard non polar	33892256
Myricanol 5-glucoside,3TBDMS,isomer #13	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O[Si](C)(C)C(C)(C)C)C=C3)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1OC	4808.0	Semi standard non polar	33892256
Myricanol 5-glucoside,3TBDMS,isomer #14	COC1=C2C=C(CCCCC(O[Si](C)(C)C(C)(C)C)CCC3=CC2=C(O)C=C3)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1OC	4765.0	Semi standard non polar	33892256
Myricanol 5-glucoside,3TBDMS,isomer #15	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O[Si](C)(C)C(C)(C)C)C=C3)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1OC	4827.5	Semi standard non polar	33892256
Myricanol 5-glucoside,3TBDMS,isomer #16	COC1=C2C=C(CCCCC(O[Si](C)(C)C(C)(C)C)CCC3=CC2=C(O[Si](C)(C)C(C)(C)C)C=C3)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1OC	4769.1	Semi standard non polar	33892256
Myricanol 5-glucoside,3TBDMS,isomer #17	COC1=C2C=C(CCCCC(O[Si](C)(C)C(C)(C)C)CCC3=CC2=C(O)C=C3)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1OC	4764.0	Semi standard non polar	33892256
Myricanol 5-glucoside,3TBDMS,isomer #18	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O[Si](C)(C)C(C)(C)C)C=C3)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1OC	4821.8	Semi standard non polar	33892256
Myricanol 5-glucoside,3TBDMS,isomer #19	COC1=C2C=C(CCCCC(O[Si](C)(C)C(C)(C)C)CCC3=CC2=C(O[Si](C)(C)C(C)(C)C)C=C3)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1OC	4724.4	Semi standard non polar	33892256
Myricanol 5-glucoside,3TBDMS,isomer #2	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O)C=C3)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1OC	4894.8	Semi standard non polar	33892256
Myricanol 5-glucoside,3TBDMS,isomer #20	COC1=C2C=C(CCCCC(O[Si](C)(C)C(C)(C)C)CCC3=CC2=C(O[Si](C)(C)C(C)(C)C)C=C3)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1OC	4767.3	Semi standard non polar	33892256
Myricanol 5-glucoside,3TBDMS,isomer #3	COC1=C2C=C(CCCCC(O[Si](C)(C)C(C)(C)C)CCC3=CC2=C(O)C=C3)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1OC	4796.9	Semi standard non polar	33892256
Myricanol 5-glucoside,3TBDMS,isomer #4	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O[Si](C)(C)C(C)(C)C)C=C3)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1OC	4837.8	Semi standard non polar	33892256
Myricanol 5-glucoside,3TBDMS,isomer #5	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O)C=C3)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1OC	4854.7	Semi standard non polar	33892256
Myricanol 5-glucoside,3TBDMS,isomer #6	COC1=C2C=C(CCCCC(O[Si](C)(C)C(C)(C)C)CCC3=CC2=C(O)C=C3)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1OC	4764.7	Semi standard non polar	33892256
Myricanol 5-glucoside,3TBDMS,isomer #7	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O[Si](C)(C)C(C)(C)C)C=C3)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1OC	4816.7	Semi standard non polar	33892256
Myricanol 5-glucoside,3TBDMS,isomer #8	COC1=C2C=C(CCCCC(O[Si](C)(C)C(C)(C)C)CCC3=CC2=C(O)C=C3)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1OC	4810.1	Semi standard non polar	33892256
Myricanol 5-glucoside,3TBDMS,isomer #9	COC1=C2C=C(CCCCC(O)CCC3=CC2=C(O[Si](C)(C)C(C)(C)C)C=C3)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1OC	4849.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pi9-9301540000-ad134cd10cc741a97100	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricanol 5-glucoside GC-MS (2 TMS) - 70eV, Positive	splash10-052b-4232029000-af051331da28b11c93bb	2017-10-06	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-glucoside 10V, Positive-QTOF	splash10-0zml-0009160000-d76a7d57f464848734c0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanol 5-glucoside 20V, Positive-QTOF	splash10-052f-0009000000-fcbb81be4086d0498661	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanol 5-glucoside 40V, Positive-QTOF	splash10-052f-2139000000-ba85c39396a4ad7785a2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanol 5-glucoside 10V, Negative-QTOF	splash10-014i-1306190000-6d95158e9a56fab1cbd0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanol 5-glucoside 20V, Negative-QTOF	splash10-0a4u-1109010000-41c932d157868f046303	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanol 5-glucoside 40V, Negative-QTOF	splash10-052f-3029000000-99a3aaf4b4efa312e26c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanol 5-glucoside 10V, Positive-QTOF	splash10-0006-0009010000-255bf98dee9671023bda	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanol 5-glucoside 20V, Positive-QTOF	splash10-0f76-0306940000-05f548eb0ed6d5f77a4f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanol 5-glucoside 40V, Positive-QTOF	splash10-052g-4209100000-2438dae6553298aabc22	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanol 5-glucoside 10V, Negative-QTOF	splash10-014i-0000090000-a0d796664e7b7999aa9a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanol 5-glucoside 20V, Negative-QTOF	splash10-014i-0304790000-87a92f6b309a35dbaf51	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricanol 5-glucoside 40V, Negative-QTOF	splash10-052o-1009100000-20a574f3b848b987509b	2021-09-22	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

FDB015425

KNApSAcK ID

C00057637

Chemspider ID

88223

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

97747

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-glucoside (HMDB0036525)

MOL for HMDB0036525 (Myricanol 5-glucoside)

3D MOL for HMDB0036525 (Myricanol 5-glucoside)

3D SDF for HMDB0036525 (Myricanol 5-glucoside)

3D-SDF for HMDB0036525 (Myricanol 5-glucoside)

PDB for HMDB0036525 (Myricanol 5-glucoside)

3D PDB for HMDB0036525 (Myricanol 5-glucoside)

SMILES for HMDB0036525 (Myricanol 5-glucoside)

INCHI for HMDB0036525 (Myricanol 5-glucoside)

Structure for HMDB0036525 (Myricanol 5-glucoside)

3D Structure for HMDB0036525 (Myricanol 5-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra