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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:43:56 UTC

Update Date

2022-03-07 02:53:01 UTC

HMDB ID

HMDB0031536

Secondary Accession Numbers

HMDB31536

Metabolite Identification

Common Name

Myricatomentoside I

Description

Myricatomentoside I belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. Myricatomentoside I is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, myricatomentoside I has been detected, but not quantified in, herbs and spices. This could make myricatomentoside I a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061305592D          

 36 39  0  0  0  0            999 V2000
    2.0181   -0.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634   -1.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572   -1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025   -2.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7037   -1.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584   -2.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3161   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614   -0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010   -0.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108    1.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5337    1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    0.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666   -0.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4057   -0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9552   -1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0069   -3.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338    1.5505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149   -2.3580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1602   -2.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545    1.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301    0.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8820   -2.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210   -2.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725   -3.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787   -3.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1335   -2.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8243   -1.1367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4367   -1.4869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397   -3.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8302   -4.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178   -3.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4693   -4.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
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 21 22  1  0  0  0  0
 12 23  1  0  0  0  0
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  1 31  1  0  0  0  0
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 30 33  1  0  0  0  0
 29 34  1  0  0  0  0
 28 35  1  0  0  0  0
 36 35  1  0  0  0  0
M  END

HMDB0031536
     RDKit          3D
Myricatomentoside I
 68 71  0  0  0  0  0  0  0  0999 V2000
   -1.2913    2.7496    0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895    1.8887    0.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066    0.7594    1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1230    0.6735    2.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444   -0.4716    2.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -1.6689    2.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645   -1.6285    1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -0.4346    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4383   -0.0998   -0.3765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7719    0.2083   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1837    1.1267   -1.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4810    1.5734   -0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1424    1.8007   -2.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3795    2.7650   -2.9542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2503    0.5493   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6416    0.7818   -0.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9781   -0.8275   -0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7737   -1.7396    0.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170   -1.1383   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830   -1.6762   -1.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724   -3.0043    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7419   -3.3441   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9618   -2.5555   -1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1992    2.2344   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3956    3.0972    1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430    4.2447    1.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9227    0.7462    1.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704    1.8122    2.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8190    3.1836   -0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4174    2.5136   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1782    2.1272   -2.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3005   -3.0957   -0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8057   -0.2616    1.8174 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 34 36  1  0
  8  3  1  0
 19 10  1  0
 35 29  2  0
 36  4  1  0
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 27 62  1  0
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 30 65  1  0
 31 66  1  0
 33 67  1  0
 35 68  1  0
M  END


  Mrv0541 05061305592D          

 36 39  0  0  0  0            999 V2000
    2.0181   -0.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634   -1.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572   -1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025   -2.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7037   -1.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0646   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3161   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614   -0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010   -0.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108    1.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5337    1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
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 30 33  1  0  0  0  0
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 28 35  1  0  0  0  0
 36 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031536

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC2OC(CO)C(O)C(O)C2O)C2=CC=C1OC1=CC(CCC(=O)CCCC2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O10/c1-33-25-18-11-8-15(24(25)36-26-23(32)22(31)21(30)20(13-27)35-26)4-2-3-5-16(28)9-6-14-7-10-17(29)19(12-14)34-18/h7-8,10-12,20-23,26-27,29-32H,2-6,9,13H2,1H3

> <INCHI_KEY>
RALVCBWUWHJOGL-UHFFFAOYSA-N

> <FORMULA>
C26H32O10

> <MOLECULAR_WEIGHT>
504.5263

> <EXACT_MASS>
504.199547244

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
50.24174766586586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-18-methoxy-19-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-oxatricyclo[13.2.2.1³,⁷]icosa-1(17),3(20),4,6,15,18-hexaen-10-one

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
2.0474054723333333

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200061463379079

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.399757126905072

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923561309846

> <JCHEM_POLAR_SURFACE_AREA>
155.14000000000001

> <JCHEM_REFRACTIVITY>
126.79479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-18-methoxy-19-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-oxatricyclo[13.2.2.1³,⁷]icosa-1(17),3(20),4,6,15,18-hexaen-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031536
     RDKit          3D
Myricatomentoside I
 68 71  0  0  0  0  0  0  0  0999 V2000
   -1.2913    2.7496    0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895    1.8887    0.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066    0.7594    1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1230    0.6735    2.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444   -0.4716    2.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -1.6689    2.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645   -1.6285    1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -0.4346    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4383   -0.0998   -0.3765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7719    0.2083   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1837    1.1267   -1.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4810    1.5734   -0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1424    1.8007   -2.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3795    2.7650   -2.9542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2503    0.5493   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6416    0.7818   -0.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9781   -0.8275   -0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7737   -1.7396    0.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170   -1.1383   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830   -1.6762   -1.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724   -3.0043    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7419   -3.3441   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234   -2.4983    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9618   -2.5555   -1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176   -1.2932   -1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542   -0.2267   -1.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2752   -1.3170   -0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8590   -0.0602   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9749    0.9347    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1992    2.2344   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569    3.3456    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3956    3.0972    1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430    4.2447    1.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    1.8491    1.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9227    0.7462    1.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704    1.8122    2.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8190    3.1836   -0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    3.6548    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835    2.3677    1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448   -0.6848    3.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574   -2.4639    2.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225    0.4035    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4174    2.5136   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1674    0.8725   -2.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1782    2.1272   -2.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9236    2.3567   -3.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0245    0.6538    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0817    0.1312    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2796   -0.8063   -1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8717   -1.4091    0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350   -1.8624    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218   -2.3723   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318   -3.8150    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005   -3.0957   -0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334   -3.1446   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720   -4.3833   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262   -2.7506    0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6742   -1.4053    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5870   -3.4479   -0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872   -2.5762   -2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8375   -1.7021   -1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4297   -2.1215   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3663    0.4076   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7515   -0.3806    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0328    2.4327   -0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6411    4.3190   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8748    4.1033    2.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057   -0.2616    1.8174 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 34 36  1  0
  8  3  1  0
 19 10  1  0
 35 29  2  0
 36  4  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  6 41  1  0
 10 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 30 65  1  0
 31 66  1  0
 33 67  1  0
 35 68  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       3.767  -1.795   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.732  -2.935   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.227  -2.608   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.191  -3.748   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.314  -3.421   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.349  -4.561   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.854  -4.235   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.323  -2.768   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.288  -1.628   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.362  -0.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.895   0.380   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.513   1.885   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.863   2.076   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.003   1.041   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.298  -0.328   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.793  -0.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.757  -1.141   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.783  -1.955   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.880  -6.028   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.676   2.894   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.201  -4.402   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.166  -5.542   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.102   2.464   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.176   1.552   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.246  -3.915   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.741  -3.588   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.706  -4.728   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.175  -6.195   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.680  -6.522   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.716  -5.382   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.272  -2.122   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.282  -2.776   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.221  -5.709   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       7.150  -7.989   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.140  -7.335   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.609  -8.802   0.000  0.00  0.00           O+0
CONECT    1    2   15   31                                                  
CONECT    2    1    3   21                                                  
CONECT    3    2    4   17                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   20   23                                                  
CONECT   13   14   24                                                       
CONECT   14   13   15                                                       
CONECT   15    1   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17    3   16                                                       
CONECT   18    5    9                                                       
CONECT   19    6                                                            
CONECT   20   12                                                            
CONECT   21    2   22                                                       
CONECT   22   21                                                            
CONECT   23   12   24                                                       
CONECT   24   13   23                                                       
CONECT   25   26   30   32                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   25   33                                                  
CONECT   31   26    1                                                       
CONECT   32   25                                                            
CONECT   33   30                                                            
CONECT   34   29                                                            
CONECT   35   28   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0031536
HETATM    1  C1  UNL     1      -1.291   2.750   0.772  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.290   1.889   0.348  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.207   0.759   1.090  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.123   0.673   2.034  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.444  -0.472   2.665  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.770  -1.669   2.254  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.164  -1.628   1.252  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.496  -0.435   0.646  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.438  -0.100  -0.376  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.772   0.208  -0.220  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.184   1.127  -1.154  1.00  0.00           O  
HETATM   12  C9  UNL     1      -4.481   1.573  -0.933  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.142   1.801  -2.286  1.00  0.00           C  
HETATM   14  O4  UNL     1      -4.380   2.765  -2.954  1.00  0.00           O  
HETATM   15  C11 UNL     1      -5.250   0.549  -0.113  1.00  0.00           C  
HETATM   16  O5  UNL     1      -6.642   0.782  -0.240  1.00  0.00           O  
HETATM   17  C12 UNL     1      -4.978  -0.828  -0.667  1.00  0.00           C  
HETATM   18  O6  UNL     1      -5.774  -1.740   0.027  1.00  0.00           O  
HETATM   19  C13 UNL     1      -3.517  -1.138  -0.521  1.00  0.00           C  
HETATM   20  O7  UNL     1      -2.983  -1.676  -1.702  1.00  0.00           O  
HETATM   21  C14 UNL     1      -0.472  -3.004   0.603  1.00  0.00           C  
HETATM   22  C15 UNL     1       0.742  -3.344  -0.315  1.00  0.00           C  
HETATM   23  C16 UNL     1       1.923  -2.498   0.034  1.00  0.00           C  
HETATM   24  C17 UNL     1       2.962  -2.555  -1.097  1.00  0.00           C  
HETATM   25  C18 UNL     1       3.818  -1.293  -1.035  1.00  0.00           C  
HETATM   26  O8  UNL     1       3.254  -0.227  -1.174  1.00  0.00           O  
HETATM   27  C19 UNL     1       5.275  -1.317  -0.817  1.00  0.00           C  
HETATM   28  C20 UNL     1       5.859  -0.060  -0.244  1.00  0.00           C  
HETATM   29  C21 UNL     1       4.975   0.935   0.398  1.00  0.00           C  
HETATM   30  C22 UNL     1       5.199   2.234  -0.107  1.00  0.00           C  
HETATM   31  C23 UNL     1       4.457   3.346   0.202  1.00  0.00           C  
HETATM   32  C24 UNL     1       3.396   3.097   1.098  1.00  0.00           C  
HETATM   33  O9  UNL     1       2.643   4.245   1.404  1.00  0.00           O  
HETATM   34  C25 UNL     1       3.178   1.849   1.582  1.00  0.00           C  
HETATM   35  C26 UNL     1       3.923   0.746   1.289  1.00  0.00           C  
HETATM   36  O10 UNL     1       1.970   1.812   2.467  1.00  0.00           O  
HETATM   37  H1  UNL     1      -1.819   3.184  -0.102  1.00  0.00           H  
HETATM   38  H2  UNL     1      -0.727   3.655   1.199  1.00  0.00           H  
HETATM   39  H3  UNL     1      -1.984   2.368   1.533  1.00  0.00           H  
HETATM   40  H4  UNL     1       2.145  -0.685   3.526  1.00  0.00           H  
HETATM   41  H5  UNL     1       1.157  -2.464   2.952  1.00  0.00           H  
HETATM   42  H6  UNL     1      -3.022   0.404   0.823  1.00  0.00           H  
HETATM   43  H7  UNL     1      -4.417   2.514  -0.366  1.00  0.00           H  
HETATM   44  H8  UNL     1      -5.167   0.872  -2.884  1.00  0.00           H  
HETATM   45  H9  UNL     1      -6.178   2.127  -2.136  1.00  0.00           H  
HETATM   46  H10 UNL     1      -3.924   2.357  -3.734  1.00  0.00           H  
HETATM   47  H11 UNL     1      -5.025   0.654   0.958  1.00  0.00           H  
HETATM   48  H12 UNL     1      -7.082   0.131   0.364  1.00  0.00           H  
HETATM   49  H13 UNL     1      -5.280  -0.806  -1.735  1.00  0.00           H  
HETATM   50  H14 UNL     1      -5.872  -1.409   0.935  1.00  0.00           H  
HETATM   51  H15 UNL     1      -3.335  -1.862   0.278  1.00  0.00           H  
HETATM   52  H16 UNL     1      -3.622  -2.372  -1.993  1.00  0.00           H  
HETATM   53  H17 UNL     1      -0.632  -3.815   1.316  1.00  0.00           H  
HETATM   54  H18 UNL     1      -1.301  -3.096  -0.071  1.00  0.00           H  
HETATM   55  H19 UNL     1       0.433  -3.145  -1.351  1.00  0.00           H  
HETATM   56  H20 UNL     1       0.972  -4.383  -0.089  1.00  0.00           H  
HETATM   57  H21 UNL     1       2.426  -2.751   0.969  1.00  0.00           H  
HETATM   58  H22 UNL     1       1.674  -1.405   0.048  1.00  0.00           H  
HETATM   59  H23 UNL     1       3.587  -3.448  -0.970  1.00  0.00           H  
HETATM   60  H24 UNL     1       2.387  -2.576  -2.038  1.00  0.00           H  
HETATM   61  H25 UNL     1       5.838  -1.702  -1.690  1.00  0.00           H  
HETATM   62  H26 UNL     1       5.430  -2.121  -0.032  1.00  0.00           H  
HETATM   63  H27 UNL     1       6.366   0.408  -1.175  1.00  0.00           H  
HETATM   64  H28 UNL     1       6.752  -0.381   0.347  1.00  0.00           H  
HETATM   65  H29 UNL     1       6.033   2.433  -0.809  1.00  0.00           H  
HETATM   66  H30 UNL     1       4.641   4.319  -0.182  1.00  0.00           H  
HETATM   67  H31 UNL     1       1.875   4.103   2.044  1.00  0.00           H  
HETATM   68  H32 UNL     1       3.806  -0.262   1.817  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   36
CONECT    5    6    6   40
CONECT    6    7   41
CONECT    7    8    8   21
CONECT    8    9
CONECT    9   10
CONECT   10   11   19   42
CONECT   11   12
CONECT   12   13   15   43
CONECT   13   14   44   45
CONECT   14   46
CONECT   15   16   17   47
CONECT   16   48
CONECT   17   18   19   49
CONECT   18   50
CONECT   19   20   51
CONECT   20   52
CONECT   21   22   53   54
CONECT   22   23   55   56
CONECT   23   24   57   58
CONECT   24   25   59   60
CONECT   25   26   26   27
CONECT   27   28   61   62
CONECT   28   29   63   64
CONECT   29   30   35   35
CONECT   30   31   31   65
CONECT   31   32   66
CONECT   32   33   34   34
CONECT   33   67
CONECT   34   35   36
CONECT   35   68
END

HMDB0031536
     RDKit          3D
Myricatomentoside I
 68 71  0  0  0  0  0  0  0  0999 V2000
   -1.2913    2.7496    0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895    1.8887    0.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066    0.7594    1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1230    0.6735    2.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444   -0.4716    2.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -1.6689    2.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645   -1.6285    1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -0.4346    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4383   -0.0998   -0.3765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7719    0.2083   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1837    1.1267   -1.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4810    1.5734   -0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1424    1.8007   -2.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3795    2.7650   -2.9542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2503    0.5493   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6416    0.7818   -0.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9781   -0.8275   -0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7737   -1.7396    0.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170   -1.1383   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830   -1.6762   -1.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724   -3.0043    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7419   -3.3441   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234   -2.4983    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9618   -2.5555   -1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176   -1.2932   -1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542   -0.2267   -1.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2752   -1.3170   -0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8590   -0.0602   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9749    0.9347    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1992    2.2344   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569    3.3456    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3956    3.0972    1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430    4.2447    1.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    1.8491    1.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9227    0.7462    1.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704    1.8122    2.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8190    3.1836   -0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    3.6548    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835    2.3677    1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448   -0.6848    3.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574   -2.4639    2.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225    0.4035    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4174    2.5136   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1674    0.8725   -2.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1782    2.1272   -2.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9236    2.3567   -3.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0245    0.6538    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0817    0.1312    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2796   -0.8063   -1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8717   -1.4091    0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350   -1.8624    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218   -2.3723   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318   -3.8150    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005   -3.0957   -0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334   -3.1446   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720   -4.3833   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262   -2.7506    0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6742   -1.4053    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5870   -3.4479   -0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872   -2.5762   -2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8375   -1.7021   -1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4297   -2.1215   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3663    0.4076   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7515   -0.3806    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0328    2.4327   -0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6411    4.3190   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8748    4.1033    2.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057   -0.2616    1.8174 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 34 36  1  0
  8  3  1  0
 19 10  1  0
 35 29  2  0
 36  4  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  6 41  1  0
 10 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 30 65  1  0
 31 66  1  0
 33 67  1  0
 35 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₃₂O₁₀

Average Molecular Weight

504.5263

Monoisotopic Molecular Weight

504.199547244

IUPAC Name

4-hydroxy-18-methoxy-19-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-oxatricyclo[13.2.2.1³,⁷]icosa-1(17),3(20),4,6,15,18-hexaen-10-one

Traditional Name

4-hydroxy-18-methoxy-19-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-oxatricyclo[13.2.2.1³,⁷]icosa-1(17),3(20),4,6,15,18-hexaen-10-one

CAS Registry Number

191999-61-8

SMILES

COC1=C(OC2OC(CO)C(O)C(O)C2O)C2=CC=C1OC1=CC(CCC(=O)CCCC2)=CC=C1O

InChI Identifier

InChI=1S/C26H32O10/c1-33-25-18-11-8-15(24(25)36-26-23(32)22(31)21(30)20(13-27)35-26)4-2-3-5-16(28)9-6-14-7-10-17(29)19(12-14)34-18/h7-8,10-12,20-23,26-27,29-32H,2-6,9,13H2,1H3

InChI Key

RALVCBWUWHJOGL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

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: HMDB0031536)
Cytoplasm (HMDB: HMDB0031536)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031536)

Source

Endogenous

Endogenous (HMDB: HMDB0031536)

Plant

Plant (HMDB: HMDB0031536)

Exogenous

Food

Food (HMDB: HMDB0031536)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.3 g/L	ALOGPS
logP	1.22	ALOGPS
logP	2.05	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	8.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	126.79 m³·mol⁻¹	ChemAxon
Polarizability	50.24 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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]+	214.015	31661259
DarkChem	[M-H]-	211.285	31661259
DeepCCS	[M+H]+	209.455	30932474
DeepCCS	[M-H]-	207.097	30932474
DeepCCS	[M-2H]-	240.046	30932474
DeepCCS	[M+Na]+	215.548	30932474
AllCCS	[M+H]+	220.3	32859911
AllCCS	[M+H-H2O]+	218.2	32859911
AllCCS	[M+NH4]+	222.1	32859911
AllCCS	[M+Na]+	222.6	32859911
AllCCS	[M-H]-	219.4	32859911
AllCCS	[M+Na-2H]-	221.1	32859911
AllCCS	[M+HCOO]-	223.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Myricatomentoside I	COC1=C(OC2OC(CO)C(O)C(O)C2O)C2=CC=C1OC1=CC(CCC(=O)CCCC2)=CC=C1O	4303.7	Standard polar	33892256
Myricatomentoside I	COC1=C(OC2OC(CO)C(O)C(O)C2O)C2=CC=C1OC1=CC(CCC(=O)CCCC2)=CC=C1O	4173.9	Standard non polar	33892256
Myricatomentoside I	COC1=C(OC2OC(CO)C(O)C(O)C2O)C2=CC=C1OC1=CC(CCC(=O)CCCC2)=CC=C1O	4242.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Myricatomentoside I,1TMS,isomer #1	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)CCCCC(=O)CCC1=CC(=C(O)C=C1)O2	4187.7	Semi standard non polar	33892256
Myricatomentoside I,1TMS,isomer #2	COC1=C2C=CC(=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)CCCCC(=O)CCC1=CC(=C(O)C=C1)O2	4185.0	Semi standard non polar	33892256
Myricatomentoside I,1TMS,isomer #3	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)CCCCC(=O)CCC1=CC(=C(O)C=C1)O2	4168.0	Semi standard non polar	33892256
Myricatomentoside I,1TMS,isomer #4	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)CCCCC(=O)CCC1=CC(=C(O)C=C1)O2	4185.1	Semi standard non polar	33892256
Myricatomentoside I,1TMS,isomer #5	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O)C1O)CCCCC(=O)CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	4224.7	Semi standard non polar	33892256
Myricatomentoside I,1TMS,isomer #6	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O)C1O)CCCC=C(O[Si](C)(C)C)CCC1=CC(=C(O)C=C1)O2	4209.2	Semi standard non polar	33892256
Myricatomentoside I,1TMS,isomer #7	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O)C1O)CCCCC(O[Si](C)(C)C)=CCC1=CC(=C(O)C=C1)O2	4215.3	Semi standard non polar	33892256
Myricatomentoside I,2TMS,isomer #1	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)CCCCC(=O)CCC1=CC(=C(O)C=C1)O2	4089.1	Semi standard non polar	33892256
Myricatomentoside I,2TMS,isomer #10	COC1=C2C=CC(=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)CCCCC(O[Si](C)(C)C)=CCC1=CC(=C(O)C=C1)O2	4084.6	Semi standard non polar	33892256
Myricatomentoside I,2TMS,isomer #11	COC1=C2C=CC(=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)CCCC=C(O[Si](C)(C)C)CCC1=CC(=C(O)C=C1)O2	4083.1	Semi standard non polar	33892256
Myricatomentoside I,2TMS,isomer #12	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CCCCC(=O)CCC1=CC(=C(O)C=C1)O2	4080.6	Semi standard non polar	33892256
Myricatomentoside I,2TMS,isomer #13	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)CCCCC(=O)CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	4095.4	Semi standard non polar	33892256
Myricatomentoside I,2TMS,isomer #14	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)CCCCC(O[Si](C)(C)C)=CCC1=CC(=C(O)C=C1)O2	4049.3	Semi standard non polar	33892256
Myricatomentoside I,2TMS,isomer #15	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)CCCC=C(O[Si](C)(C)C)CCC1=CC(=C(O)C=C1)O2	4041.4	Semi standard non polar	33892256
Myricatomentoside I,2TMS,isomer #16	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)CCCCC(=O)CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	4119.0	Semi standard non polar	33892256
Myricatomentoside I,2TMS,isomer #17	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)CCCCC(O[Si](C)(C)C)=CCC1=CC(=C(O)C=C1)O2	4087.8	Semi standard non polar	33892256
Myricatomentoside I,2TMS,isomer #18	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)CCCC=C(O[Si](C)(C)C)CCC1=CC(=C(O)C=C1)O2	4087.3	Semi standard non polar	33892256
Myricatomentoside I,2TMS,isomer #19	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O)C1O)CCCCC(O[Si](C)(C)C)=CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	4160.7	Semi standard non polar	33892256
Myricatomentoside I,2TMS,isomer #2	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)CCCCC(=O)CCC1=CC(=C(O)C=C1)O2	4082.5	Semi standard non polar	33892256
Myricatomentoside I,2TMS,isomer #20	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O)C1O)CCCC=C(O[Si](C)(C)C)CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	4141.0	Semi standard non polar	33892256
Myricatomentoside I,2TMS,isomer #3	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)CCCCC(=O)CCC1=CC(=C(O)C=C1)O2	4099.8	Semi standard non polar	33892256
Myricatomentoside I,2TMS,isomer #4	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)CCCCC(=O)CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	4130.1	Semi standard non polar	33892256
Myricatomentoside I,2TMS,isomer #5	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)CCCCC(O[Si](C)(C)C)=CCC1=CC(=C(O)C=C1)O2	4089.4	Semi standard non polar	33892256
Myricatomentoside I,2TMS,isomer #6	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)CCCC=C(O[Si](C)(C)C)CCC1=CC(=C(O)C=C1)O2	4087.0	Semi standard non polar	33892256
Myricatomentoside I,2TMS,isomer #7	COC1=C2C=CC(=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CCCCC(=O)CCC1=CC(=C(O)C=C1)O2	4076.4	Semi standard non polar	33892256
Myricatomentoside I,2TMS,isomer #8	COC1=C2C=CC(=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CCCCC(=O)CCC1=CC(=C(O)C=C1)O2	4089.3	Semi standard non polar	33892256
Myricatomentoside I,2TMS,isomer #9	COC1=C2C=CC(=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)CCCCC(=O)CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	4120.3	Semi standard non polar	33892256
Myricatomentoside I,3TMS,isomer #1	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CCCCC(=O)CCC1=CC(=C(O)C=C1)O2	4020.6	Semi standard non polar	33892256
Myricatomentoside I,3TMS,isomer #10	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)CCCCC(=O)CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	4056.8	Semi standard non polar	33892256
Myricatomentoside I,3TMS,isomer #11	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)CCCCC(O[Si](C)(C)C)=CCC1=CC(=C(O)C=C1)O2	4026.2	Semi standard non polar	33892256
Myricatomentoside I,3TMS,isomer #12	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)CCCC=C(O[Si](C)(C)C)CCC1=CC(=C(O)C=C1)O2	4021.7	Semi standard non polar	33892256
Myricatomentoside I,3TMS,isomer #13	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)CCCCC(O[Si](C)(C)C)=CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	4050.2	Semi standard non polar	33892256
Myricatomentoside I,3TMS,isomer #14	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)CCCC=C(O[Si](C)(C)C)CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	4026.8	Semi standard non polar	33892256
Myricatomentoside I,3TMS,isomer #15	COC1=C2C=CC(=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CCCCC(=O)CCC1=CC(=C(O)C=C1)O2	4001.5	Semi standard non polar	33892256
Myricatomentoside I,3TMS,isomer #16	COC1=C2C=CC(=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CCCCC(=O)CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	4019.4	Semi standard non polar	33892256
Myricatomentoside I,3TMS,isomer #17	COC1=C2C=CC(=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CCCCC(O[Si](C)(C)C)=CCC1=CC(=C(O)C=C1)O2	3972.6	Semi standard non polar	33892256
Myricatomentoside I,3TMS,isomer #18	COC1=C2C=CC(=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CCCC=C(O[Si](C)(C)C)CCC1=CC(=C(O)C=C1)O2	3966.9	Semi standard non polar	33892256
Myricatomentoside I,3TMS,isomer #19	COC1=C2C=CC(=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CCCCC(=O)CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	4028.2	Semi standard non polar	33892256
Myricatomentoside I,3TMS,isomer #2	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CCCCC(=O)CCC1=CC(=C(O)C=C1)O2	4050.1	Semi standard non polar	33892256
Myricatomentoside I,3TMS,isomer #20	COC1=C2C=CC(=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CCCCC(O[Si](C)(C)C)=CCC1=CC(=C(O)C=C1)O2	3998.4	Semi standard non polar	33892256
Myricatomentoside I,3TMS,isomer #21	COC1=C2C=CC(=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CCCC=C(O[Si](C)(C)C)CCC1=CC(=C(O)C=C1)O2	3991.1	Semi standard non polar	33892256
Myricatomentoside I,3TMS,isomer #22	COC1=C2C=CC(=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)CCCCC(O[Si](C)(C)C)=CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	4046.3	Semi standard non polar	33892256
Myricatomentoside I,3TMS,isomer #23	COC1=C2C=CC(=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)CCCC=C(O[Si](C)(C)C)CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	4027.2	Semi standard non polar	33892256
Myricatomentoside I,3TMS,isomer #24	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CCCCC(=O)CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	4014.3	Semi standard non polar	33892256
Myricatomentoside I,3TMS,isomer #25	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CCCCC(O[Si](C)(C)C)=CCC1=CC(=C(O)C=C1)O2	3981.3	Semi standard non polar	33892256
Myricatomentoside I,3TMS,isomer #26	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CCCC=C(O[Si](C)(C)C)CCC1=CC(=C(O)C=C1)O2	3975.0	Semi standard non polar	33892256
Myricatomentoside I,3TMS,isomer #27	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)CCCCC(O[Si](C)(C)C)=CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	4009.8	Semi standard non polar	33892256
Myricatomentoside I,3TMS,isomer #28	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)CCCC=C(O[Si](C)(C)C)CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	3984.8	Semi standard non polar	33892256
Myricatomentoside I,3TMS,isomer #29	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)CCCCC(O[Si](C)(C)C)=CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	4051.3	Semi standard non polar	33892256
Myricatomentoside I,3TMS,isomer #3	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)CCCCC(=O)CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	4042.6	Semi standard non polar	33892256
Myricatomentoside I,3TMS,isomer #30	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)CCCC=C(O[Si](C)(C)C)CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	4029.4	Semi standard non polar	33892256
Myricatomentoside I,3TMS,isomer #4	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)CCCCC(O[Si](C)(C)C)=CCC1=CC(=C(O)C=C1)O2	4008.9	Semi standard non polar	33892256
Myricatomentoside I,3TMS,isomer #5	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)CCCC=C(O[Si](C)(C)C)CCC1=CC(=C(O)C=C1)O2	4003.4	Semi standard non polar	33892256
Myricatomentoside I,3TMS,isomer #6	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CCCCC(=O)CCC1=CC(=C(O)C=C1)O2	4021.0	Semi standard non polar	33892256
Myricatomentoside I,3TMS,isomer #7	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)CCCCC(=O)CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	4039.2	Semi standard non polar	33892256
Myricatomentoside I,3TMS,isomer #8	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)CCCCC(O[Si](C)(C)C)=CCC1=CC(=C(O)C=C1)O2	3974.2	Semi standard non polar	33892256
Myricatomentoside I,3TMS,isomer #9	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)CCCC=C(O[Si](C)(C)C)CCC1=CC(=C(O)C=C1)O2	3966.7	Semi standard non polar	33892256
Myricatomentoside I,4TMS,isomer #1	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CCCCC(=O)CCC1=CC(=C(O)C=C1)O2	4008.1	Semi standard non polar	33892256
Myricatomentoside I,4TMS,isomer #10	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CCCCC(=O)CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	4001.2	Semi standard non polar	33892256
Myricatomentoside I,4TMS,isomer #11	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CCCCC(O[Si](C)(C)C)=CCC1=CC(=C(O)C=C1)O2	3953.0	Semi standard non polar	33892256
Myricatomentoside I,4TMS,isomer #12	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CCCC=C(O[Si](C)(C)C)CCC1=CC(=C(O)C=C1)O2	3944.5	Semi standard non polar	33892256
Myricatomentoside I,4TMS,isomer #13	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)CCCCC(O[Si](C)(C)C)=CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	3972.3	Semi standard non polar	33892256
Myricatomentoside I,4TMS,isomer #14	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)CCCC=C(O[Si](C)(C)C)CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	3939.9	Semi standard non polar	33892256
Myricatomentoside I,4TMS,isomer #15	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)CCCCC(O[Si](C)(C)C)=CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	4019.9	Semi standard non polar	33892256
Myricatomentoside I,4TMS,isomer #16	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)CCCC=C(O[Si](C)(C)C)CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	3988.9	Semi standard non polar	33892256
Myricatomentoside I,4TMS,isomer #17	COC1=C2C=CC(=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CCCCC(=O)CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	3973.2	Semi standard non polar	33892256
Myricatomentoside I,4TMS,isomer #18	COC1=C2C=CC(=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CCCCC(O[Si](C)(C)C)=CCC1=CC(=C(O)C=C1)O2	3933.5	Semi standard non polar	33892256
Myricatomentoside I,4TMS,isomer #19	COC1=C2C=CC(=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CCCC=C(O[Si](C)(C)C)CCC1=CC(=C(O)C=C1)O2	3924.6	Semi standard non polar	33892256
Myricatomentoside I,4TMS,isomer #2	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CCCCC(=O)CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	4007.2	Semi standard non polar	33892256
Myricatomentoside I,4TMS,isomer #20	COC1=C2C=CC(=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CCCCC(O[Si](C)(C)C)=CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	3967.5	Semi standard non polar	33892256
Myricatomentoside I,4TMS,isomer #21	COC1=C2C=CC(=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CCCC=C(O[Si](C)(C)C)CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	3938.4	Semi standard non polar	33892256
Myricatomentoside I,4TMS,isomer #22	COC1=C2C=CC(=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CCCCC(O[Si](C)(C)C)=CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	3986.6	Semi standard non polar	33892256
Myricatomentoside I,4TMS,isomer #23	COC1=C2C=CC(=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CCCC=C(O[Si](C)(C)C)CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	3956.9	Semi standard non polar	33892256
Myricatomentoside I,4TMS,isomer #24	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CCCCC(O[Si](C)(C)C)=CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	3967.5	Semi standard non polar	33892256
Myricatomentoside I,4TMS,isomer #25	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CCCC=C(O[Si](C)(C)C)CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	3938.2	Semi standard non polar	33892256
Myricatomentoside I,4TMS,isomer #3	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CCCCC(O[Si](C)(C)C)=CCC1=CC(=C(O)C=C1)O2	3953.9	Semi standard non polar	33892256
Myricatomentoside I,4TMS,isomer #4	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CCCC=C(O[Si](C)(C)C)CCC1=CC(=C(O)C=C1)O2	3942.7	Semi standard non polar	33892256
Myricatomentoside I,4TMS,isomer #5	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CCCCC(=O)CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	4033.1	Semi standard non polar	33892256
Myricatomentoside I,4TMS,isomer #6	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CCCCC(O[Si](C)(C)C)=CCC1=CC(=C(O)C=C1)O2	3983.3	Semi standard non polar	33892256
Myricatomentoside I,4TMS,isomer #7	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CCCC=C(O[Si](C)(C)C)CCC1=CC(=C(O)C=C1)O2	3983.1	Semi standard non polar	33892256
Myricatomentoside I,4TMS,isomer #8	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)CCCCC(O[Si](C)(C)C)=CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	3999.8	Semi standard non polar	33892256
Myricatomentoside I,4TMS,isomer #9	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)CCCC=C(O[Si](C)(C)C)CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	3969.3	Semi standard non polar	33892256
Myricatomentoside I,5TMS,isomer #1	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CCCCC(=O)CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	3991.6	Semi standard non polar	33892256
Myricatomentoside I,5TMS,isomer #10	COC1=C2C=CC(=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CCCCC(O[Si](C)(C)C)=CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	3940.8	Semi standard non polar	33892256
Myricatomentoside I,5TMS,isomer #11	COC1=C2C=CC(=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CCCC=C(O[Si](C)(C)C)CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	3905.6	Semi standard non polar	33892256
Myricatomentoside I,5TMS,isomer #2	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CCCCC(O[Si](C)(C)C)=CCC1=CC(=C(O)C=C1)O2	3953.3	Semi standard non polar	33892256
Myricatomentoside I,5TMS,isomer #3	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CCCC=C(O[Si](C)(C)C)CCC1=CC(=C(O)C=C1)O2	3947.5	Semi standard non polar	33892256
Myricatomentoside I,5TMS,isomer #4	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CCCCC(O[Si](C)(C)C)=CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	3969.7	Semi standard non polar	33892256
Myricatomentoside I,5TMS,isomer #5	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CCCC=C(O[Si](C)(C)C)CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	3933.7	Semi standard non polar	33892256
Myricatomentoside I,5TMS,isomer #6	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CCCCC(O[Si](C)(C)C)=CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	3989.6	Semi standard non polar	33892256
Myricatomentoside I,5TMS,isomer #7	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CCCC=C(O[Si](C)(C)C)CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	3963.7	Semi standard non polar	33892256
Myricatomentoside I,5TMS,isomer #8	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CCCCC(O[Si](C)(C)C)=CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	3964.1	Semi standard non polar	33892256
Myricatomentoside I,5TMS,isomer #9	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CCCC=C(O[Si](C)(C)C)CCC1=CC(=C(O[Si](C)(C)C)C=C1)O2	3929.7	Semi standard non polar	33892256
Myricatomentoside I,1TBDMS,isomer #1	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)CCCCC(=O)CCC1=CC(=C(O)C=C1)O2	4409.5	Semi standard non polar	33892256
Myricatomentoside I,1TBDMS,isomer #2	COC1=C2C=CC(=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CCCCC(=O)CCC1=CC(=C(O)C=C1)O2	4432.4	Semi standard non polar	33892256
Myricatomentoside I,1TBDMS,isomer #3	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CCCCC(=O)CCC1=CC(=C(O)C=C1)O2	4397.1	Semi standard non polar	33892256
Myricatomentoside I,1TBDMS,isomer #4	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CCCCC(=O)CCC1=CC(=C(O)C=C1)O2	4433.1	Semi standard non polar	33892256
Myricatomentoside I,1TBDMS,isomer #5	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O)C1O)CCCCC(=O)CCC1=CC(=C(O[Si](C)(C)C(C)(C)C)C=C1)O2	4460.6	Semi standard non polar	33892256
Myricatomentoside I,1TBDMS,isomer #6	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O)C1O)CCCC=C(O[Si](C)(C)C(C)(C)C)CCC1=CC(=C(O)C=C1)O2	4441.3	Semi standard non polar	33892256
Myricatomentoside I,1TBDMS,isomer #7	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O)C1O)CCCCC(O[Si](C)(C)C(C)(C)C)=CCC1=CC(=C(O)C=C1)O2	4457.7	Semi standard non polar	33892256
Myricatomentoside I,2TBDMS,isomer #1	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CCCCC(=O)CCC1=CC(=C(O)C=C1)O2	4540.6	Semi standard non polar	33892256
Myricatomentoside I,2TBDMS,isomer #10	COC1=C2C=CC(=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CCCCC(O[Si](C)(C)C(C)(C)C)=CCC1=CC(=C(O)C=C1)O2	4555.0	Semi standard non polar	33892256
Myricatomentoside I,2TBDMS,isomer #11	COC1=C2C=CC(=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CCCC=C(O[Si](C)(C)C(C)(C)C)CCC1=CC(=C(O)C=C1)O2	4549.0	Semi standard non polar	33892256
Myricatomentoside I,2TBDMS,isomer #12	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)CCCCC(=O)CCC1=CC(=C(O)C=C1)O2	4540.0	Semi standard non polar	33892256
Myricatomentoside I,2TBDMS,isomer #13	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CCCCC(=O)CCC1=CC(=C(O[Si](C)(C)C(C)(C)C)C=C1)O2	4542.4	Semi standard non polar	33892256
Myricatomentoside I,2TBDMS,isomer #14	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CCCCC(O[Si](C)(C)C(C)(C)C)=CCC1=CC(=C(O)C=C1)O2	4524.6	Semi standard non polar	33892256
Myricatomentoside I,2TBDMS,isomer #15	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CCCC=C(O[Si](C)(C)C(C)(C)C)CCC1=CC(=C(O)C=C1)O2	4510.6	Semi standard non polar	33892256
Myricatomentoside I,2TBDMS,isomer #16	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CCCCC(=O)CCC1=CC(=C(O[Si](C)(C)C(C)(C)C)C=C1)O2	4582.0	Semi standard non polar	33892256
Myricatomentoside I,2TBDMS,isomer #17	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CCCCC(O[Si](C)(C)C(C)(C)C)=CCC1=CC(=C(O)C=C1)O2	4556.9	Semi standard non polar	33892256
Myricatomentoside I,2TBDMS,isomer #18	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CCCC=C(O[Si](C)(C)C(C)(C)C)CCC1=CC(=C(O)C=C1)O2	4551.6	Semi standard non polar	33892256
Myricatomentoside I,2TBDMS,isomer #19	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O)C1O)CCCCC(O[Si](C)(C)C(C)(C)C)=CCC1=CC(=C(O[Si](C)(C)C(C)(C)C)C=C1)O2	4644.0	Semi standard non polar	33892256
Myricatomentoside I,2TBDMS,isomer #2	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CCCCC(=O)CCC1=CC(=C(O)C=C1)O2	4524.6	Semi standard non polar	33892256
Myricatomentoside I,2TBDMS,isomer #20	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O)C1O)CCCC=C(O[Si](C)(C)C(C)(C)C)CCC1=CC(=C(O[Si](C)(C)C(C)(C)C)C=C1)O2	4600.9	Semi standard non polar	33892256
Myricatomentoside I,2TBDMS,isomer #3	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CCCCC(=O)CCC1=CC(=C(O)C=C1)O2	4554.3	Semi standard non polar	33892256
Myricatomentoside I,2TBDMS,isomer #4	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)CCCCC(=O)CCC1=CC(=C(O[Si](C)(C)C(C)(C)C)C=C1)O2	4576.5	Semi standard non polar	33892256
Myricatomentoside I,2TBDMS,isomer #5	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)CCCCC(O[Si](C)(C)C(C)(C)C)=CCC1=CC(=C(O)C=C1)O2	4554.3	Semi standard non polar	33892256
Myricatomentoside I,2TBDMS,isomer #6	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)CCCC=C(O[Si](C)(C)C(C)(C)C)CCC1=CC(=C(O)C=C1)O2	4543.7	Semi standard non polar	33892256
Myricatomentoside I,2TBDMS,isomer #7	COC1=C2C=CC(=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)CCCCC(=O)CCC1=CC(=C(O)C=C1)O2	4531.4	Semi standard non polar	33892256
Myricatomentoside I,2TBDMS,isomer #8	COC1=C2C=CC(=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)CCCCC(=O)CCC1=CC(=C(O)C=C1)O2	4548.5	Semi standard non polar	33892256
Myricatomentoside I,2TBDMS,isomer #9	COC1=C2C=CC(=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CCCCC(=O)CCC1=CC(=C(O[Si](C)(C)C(C)(C)C)C=C1)O2	4581.1	Semi standard non polar	33892256
Myricatomentoside I,3TBDMS,isomer #1	COC1=C2C=CC(=C1OC1OC(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)C1O)CCCCC(=O)CCC1=CC(=C(O)C=C1)O2	4679.4	Semi standard non polar	33892256
Myricatomentoside I,3TBDMS,isomer #10	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CCCCC(=O)CCC1=CC(=C(O[Si](C)(C)C(C)(C)C)C=C1)O2	4699.8	Semi standard non polar	33892256
Myricatomentoside I,3TBDMS,isomer #11	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CCCCC(O[Si](C)(C)C(C)(C)C)=CCC1=CC(=C(O)C=C1)O2	4656.2	Semi standard non polar	33892256
Myricatomentoside I,3TBDMS,isomer #12	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CCCC=C(O[Si](C)(C)C(C)(C)C)CCC1=CC(=C(O)C=C1)O2	4654.9	Semi standard non polar	33892256
Myricatomentoside I,3TBDMS,isomer #13	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)CCCCC(O[Si](C)(C)C(C)(C)C)=CCC1=CC(=C(O[Si](C)(C)C(C)(C)C)C=C1)O2	4711.1	Semi standard non polar	33892256
Myricatomentoside I,3TBDMS,isomer #14	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)CCCC=C(O[Si](C)(C)C(C)(C)C)CCC1=CC(=C(O[Si](C)(C)C(C)(C)C)C=C1)O2	4659.9	Semi standard non polar	33892256
Myricatomentoside I,3TBDMS,isomer #15	COC1=C2C=CC(=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)CCCCC(=O)CCC1=CC(=C(O)C=C1)O2	4660.2	Semi standard non polar	33892256
Myricatomentoside I,3TBDMS,isomer #16	COC1=C2C=CC(=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)CCCCC(=O)CCC1=CC(=C(O[Si](C)(C)C(C)(C)C)C=C1)O2	4671.0	Semi standard non polar	33892256
Myricatomentoside I,3TBDMS,isomer #17	COC1=C2C=CC(=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)CCCCC(O[Si](C)(C)C(C)(C)C)=CCC1=CC(=C(O)C=C1)O2	4628.2	Semi standard non polar	33892256
Myricatomentoside I,3TBDMS,isomer #18	COC1=C2C=CC(=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)CCCC=C(O[Si](C)(C)C(C)(C)C)CCC1=CC(=C(O)C=C1)O2	4623.7	Semi standard non polar	33892256
Myricatomentoside I,3TBDMS,isomer #19	COC1=C2C=CC(=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)CCCCC(=O)CCC1=CC(=C(O[Si](C)(C)C(C)(C)C)C=C1)O2	4674.5	Semi standard non polar	33892256
Myricatomentoside I,3TBDMS,isomer #2	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)CCCCC(=O)CCC1=CC(=C(O)C=C1)O2	4706.4	Semi standard non polar	33892256
Myricatomentoside I,3TBDMS,isomer #20	COC1=C2C=CC(=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)CCCCC(O[Si](C)(C)C(C)(C)C)=CCC1=CC(=C(O)C=C1)O2	4628.6	Semi standard non polar	33892256
Myricatomentoside I,3TBDMS,isomer #21	COC1=C2C=CC(=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)CCCC=C(O[Si](C)(C)C(C)(C)C)CCC1=CC(=C(O)C=C1)O2	4628.5	Semi standard non polar	33892256
Myricatomentoside I,3TBDMS,isomer #22	COC1=C2C=CC(=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CCCCC(O[Si](C)(C)C(C)(C)C)=CCC1=CC(=C(O[Si](C)(C)C(C)(C)C)C=C1)O2	4708.5	Semi standard non polar	33892256
Myricatomentoside I,3TBDMS,isomer #23	COC1=C2C=CC(=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CCCC=C(O[Si](C)(C)C(C)(C)C)CCC1=CC(=C(O[Si](C)(C)C(C)(C)C)C=C1)O2	4658.0	Semi standard non polar	33892256
Myricatomentoside I,3TBDMS,isomer #24	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)CCCCC(=O)CCC1=CC(=C(O[Si](C)(C)C(C)(C)C)C=C1)O2	4670.5	Semi standard non polar	33892256
Myricatomentoside I,3TBDMS,isomer #25	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)CCCCC(O[Si](C)(C)C(C)(C)C)=CCC1=CC(=C(O)C=C1)O2	4633.8	Semi standard non polar	33892256
Myricatomentoside I,3TBDMS,isomer #26	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)CCCC=C(O[Si](C)(C)C(C)(C)C)CCC1=CC(=C(O)C=C1)O2	4628.3	Semi standard non polar	33892256
Myricatomentoside I,3TBDMS,isomer #27	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CCCCC(O[Si](C)(C)C(C)(C)C)=CCC1=CC(=C(O[Si](C)(C)C(C)(C)C)C=C1)O2	4683.6	Semi standard non polar	33892256
Myricatomentoside I,3TBDMS,isomer #28	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CCCC=C(O[Si](C)(C)C(C)(C)C)CCC1=CC(=C(O[Si](C)(C)C(C)(C)C)C=C1)O2	4626.5	Semi standard non polar	33892256
Myricatomentoside I,3TBDMS,isomer #29	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CCCCC(O[Si](C)(C)C(C)(C)C)=CCC1=CC(=C(O[Si](C)(C)C(C)(C)C)C=C1)O2	4706.1	Semi standard non polar	33892256
Myricatomentoside I,3TBDMS,isomer #3	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CCCCC(=O)CCC1=CC(=C(O[Si](C)(C)C(C)(C)C)C=C1)O2	4692.4	Semi standard non polar	33892256
Myricatomentoside I,3TBDMS,isomer #30	COC1=C2C=CC(=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CCCC=C(O[Si](C)(C)C(C)(C)C)CCC1=CC(=C(O[Si](C)(C)C(C)(C)C)C=C1)O2	4656.2	Semi standard non polar	33892256
Myricatomentoside I,3TBDMS,isomer #4	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CCCCC(O[Si](C)(C)C(C)(C)C)=CCC1=CC(=C(O)C=C1)O2	4649.0	Semi standard non polar	33892256
Myricatomentoside I,3TBDMS,isomer #5	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CCCC=C(O[Si](C)(C)C(C)(C)C)CCC1=CC(=C(O)C=C1)O2	4645.0	Semi standard non polar	33892256
Myricatomentoside I,3TBDMS,isomer #6	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)CCCCC(=O)CCC1=CC(=C(O)C=C1)O2	4671.2	Semi standard non polar	33892256
Myricatomentoside I,3TBDMS,isomer #7	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CCCCC(=O)CCC1=CC(=C(O[Si](C)(C)C(C)(C)C)C=C1)O2	4679.7	Semi standard non polar	33892256
Myricatomentoside I,3TBDMS,isomer #8	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CCCCC(O[Si](C)(C)C(C)(C)C)=CCC1=CC(=C(O)C=C1)O2	4642.2	Semi standard non polar	33892256
Myricatomentoside I,3TBDMS,isomer #9	COC1=C2C=CC(=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CCCC=C(O[Si](C)(C)C(C)(C)C)CCC1=CC(=C(O)C=C1)O2	4627.8	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 - Myricatomentoside I GC-MS (Non-derivatized) - 70eV, Positive	splash10-059i-9201700000-4bcecee05e15f0fec2c1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myricatomentoside I GC-MS (2 TMS) - 70eV, Positive	splash10-001i-6353139000-dbc1524931ec8b10d032	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 - Myricatomentoside I 10V, Positive-QTOF	splash10-052f-0109230000-b44ba1e0befcd7adba37	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricatomentoside I 20V, Positive-QTOF	splash10-0006-0009000000-6961ea1045dce7f9c126	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricatomentoside I 40V, Positive-QTOF	splash10-004l-1109000000-550e9dcad37af6b351d2	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricatomentoside I 10V, Negative-QTOF	splash10-0udl-2408290000-c81e507e560166b59915	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricatomentoside I 20V, Negative-QTOF	splash10-002f-1109100000-6f4f4bdc98a003592a17	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricatomentoside I 40V, Negative-QTOF	splash10-004l-3009000000-2025d53dac2b6e91fa69	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricatomentoside I 10V, Negative-QTOF	splash10-0udi-0000190000-409aeef3b0a68e7749a8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricatomentoside I 20V, Negative-QTOF	splash10-0zg0-2509640000-28d729721bd4ed28a7d8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricatomentoside I 40V, Negative-QTOF	splash10-004i-1009000000-cd49b011b9f74a07c3ac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricatomentoside I 10V, Positive-QTOF	splash10-002f-0009100000-8c961a502ed2739f8140	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricatomentoside I 20V, Positive-QTOF	splash10-00p4-0205900000-bb29990167e749d66b43	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myricatomentoside I 40V, Positive-QTOF	splash10-054n-5209000000-db703ee2ea88fe36a6a0	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

FDB008144

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

85261151

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 Myricatomentoside I (HMDB0031536)

MOL for HMDB0031536 (Myricatomentoside I)

3D MOL for HMDB0031536 (Myricatomentoside I)

3D SDF for HMDB0031536 (Myricatomentoside I)

3D-SDF for HMDB0031536 (Myricatomentoside I)

PDB for HMDB0031536 (Myricatomentoside I)

3D PDB for HMDB0031536 (Myricatomentoside I)

SMILES for HMDB0031536 (Myricatomentoside I)

INCHI for HMDB0031536 (Myricatomentoside I)

Structure for HMDB0031536 (Myricatomentoside I)

3D Structure for HMDB0031536 (Myricatomentoside I)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra