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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:16:18 UTC

Update Date

2022-03-07 02:54:49 UTC

HMDB ID

HMDB0036214

Secondary Accession Numbers

HMDB36214

Metabolite Identification

Common Name

6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside

Description

6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review a small amount of articles have been published on 6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside.

Structure

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

  Mrv0541 05061308562D          

 33 34  0  0  0  0            999 V2000
   -6.0177  -13.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427  -12.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  7  2  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21  1  1  0  0  0  0
 21 10  1  0  0  0  0
 21 15  1  0  0  0  0
 22 10  1  0  0  0  0
 23 12  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  2  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 21  1  0  0  0  0
 30  2  1  0  0  0  0
 30 13  1  0  0  0  0
 31  8  1  0  0  0  0
 31 16  1  0  0  0  0
 32  9  1  0  0  0  0
 32 20  1  0  0  0  0
 33 14  1  0  0  0  0
 33 20  1  0  0  0  0
M  END

HMDB0036214
     RDKit          3D
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside
 63 64  0  0  0  0  0  0  0  0999 V2000
    8.7825    0.9797    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4411    0.6058   -1.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1186    0.3011   -1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1202    0.3533   -0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8085    0.0630   -0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511    0.1093    0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409    0.4448    1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8168    0.4696    2.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731    0.7867    3.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281    0.1446    2.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209    0.1512    2.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964   -0.2611    2.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379    0.5932    1.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293    0.2381    0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599    1.3011   -0.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9731    1.8927    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2265    1.0921    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1426   -0.1037    1.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9114    1.0512   -0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3664    0.6193   -0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8870    2.3717   -1.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2283    0.1048   -1.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8621    0.1143   -2.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291   -1.0114   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2216   -0.8094   -1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177   -2.1205    0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658   -3.1574   -0.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040   -1.6930    1.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048   -1.9034    1.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809   -0.3089   -1.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285   -0.3772   -2.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430   -0.0711   -2.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6972   -0.1378   -3.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8724    1.1640    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5575    0.1439    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2597    1.8681    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4259    0.6441    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340   -0.1381    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9313    0.7010    1.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1874    1.1679    3.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344   -0.4977    3.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925   -0.2523    2.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9167    0.0365    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7482    2.2269    1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1711    2.8271   -0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9432    1.7474    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2366    0.0268    2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8273    0.6785   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9044    1.2382    0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3808   -0.4237   -0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4438    2.4323   -2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3222   -0.9280   -1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1697    0.3961   -1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4167    0.9052   -3.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0865   -1.3566   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7132   -0.4165   -2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992   -2.5641    1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758   -2.8365   -0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054   -2.3355    2.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226   -1.9439    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386   -0.5494   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352   -0.6709   -3.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6572    0.0750   -3.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 14 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  5 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32  3  1  0
 28 12  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  6 38  1  0
  7 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 30 61  1  0
 31 62  1  0
 33 63  1  0
M  END

  Mrv0541 05061308562D          

 33 34  0  0  0  0            999 V2000
   -6.0177  -13.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427  -12.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  7  2  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21  1  1  0  0  0  0
 21 10  1  0  0  0  0
 21 15  1  0  0  0  0
 22 10  1  0  0  0  0
 23 12  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  2  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 21  1  0  0  0  0
 30  2  1  0  0  0  0
 30 13  1  0  0  0  0
 31  8  1  0  0  0  0
 31 16  1  0  0  0  0
 32  9  1  0  0  0  0
 32 20  1  0  0  0  0
 33 14  1  0  0  0  0
 33 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036214

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OCC(O)C(C)(O)CO)C(O)C(O)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O12/c1-21(29,10-22)15(24)9-32-20-19(28)18(27)17(26)14(33-20)8-31-16(25)6-4-11-3-5-12(23)13(7-11)30-2/h3-7,14-15,17-20,22-24,26-29H,8-10H2,1-2H3/b6-4+

> <INCHI_KEY>
BZWPYDSZGOMZNC-GQCTYLIASA-N

> <FORMULA>
C21H30O12

> <MOLECULAR_WEIGHT>
474.4557

> <EXACT_MASS>
474.173726424

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
47.42225839806018

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3,4,5-trihydroxy-6-(2,3,4-trihydroxy-3-methylbutoxy)oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-1.3869538113333335

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.13081231249077

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.86541644020528

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1047030864055065

> <JCHEM_POLAR_SURFACE_AREA>
195.59999999999994

> <JCHEM_REFRACTIVITY>
111.54189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3,4,5-trihydroxy-6-(2,3,4-trihydroxy-3-methylbutoxy)oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036214
     RDKit          3D
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside
 63 64  0  0  0  0  0  0  0  0999 V2000
    8.7825    0.9797    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4411    0.6058   -1.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1186    0.3011   -1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1202    0.3533   -0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8085    0.0630   -0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511    0.1093    0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409    0.4448    1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8168    0.4696    2.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731    0.7867    3.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281    0.1446    2.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209    0.1512    2.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964   -0.2611    2.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379    0.5932    1.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293    0.2381    0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599    1.3011   -0.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9731    1.8927    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2265    1.0921    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1426   -0.1037    1.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9114    1.0512   -0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3664    0.6193   -0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8870    2.3717   -1.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2283    0.1048   -1.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8621    0.1143   -2.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291   -1.0114   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2216   -0.8094   -1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177   -2.1205    0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658   -3.1574   -0.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040   -1.6930    1.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048   -1.9034    1.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809   -0.3089   -1.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285   -0.3772   -2.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430   -0.0711   -2.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6972   -0.1378   -3.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8724    1.1640    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5575    0.1439    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2597    1.8681    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4259    0.6441    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340   -0.1381    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9313    0.7010    1.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1874    1.1679    3.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344   -0.4977    3.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925   -0.2523    2.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9167    0.0365    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7482    2.2269    1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1711    2.8271   -0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9432    1.7474    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2366    0.0268    2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8273    0.6785   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9044    1.2382    0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3808   -0.4237   -0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4438    2.4323   -2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3222   -0.9280   -1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1697    0.3961   -1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4167    0.9052   -3.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0865   -1.3566   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7132   -0.4165   -2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992   -2.5641    1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758   -2.8365   -0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054   -2.3355    2.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226   -1.9439    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386   -0.5494   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352   -0.6709   -3.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6572    0.0750   -3.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 14 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  5 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32  3  1  0
 28 12  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  6 38  1  0
  7 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 30 61  1  0
 31 62  1  0
 33 63  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     -11.233 -25.204   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.337 -24.640   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.003 -23.870   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -13.337 -26.180   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -9.336 -23.870   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -12.003 -16.170   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -12.003 -19.250   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -12.773 -22.536   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -9.336 -20.790   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -8.002 -18.480   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   30                                                            
CONECT    3    5   11                                                       
CONECT    4    6   11                                                       
CONECT    5    3   12                                                       
CONECT    6    4   16                                                       
CONECT    7   11   13                                                       
CONECT    8   14   31                                                       
CONECT    9   15   32                                                       
CONECT   10   21   22                                                       
CONECT   11    3    4    7                                                  
CONECT   12    5   13   23                                                  
CONECT   13    7   12   30                                                  
CONECT   14    8   17   33                                                  
CONECT   15    9   21   24                                                  
CONECT   16    6   25   31                                                  
CONECT   17   14   18   26                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   20   28                                                  
CONECT   20   19   32   33                                                  
CONECT   21    1   10   15   29                                             
CONECT   22   10                                                            
CONECT   23   12                                                            
CONECT   24   15                                                            
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   21                                                            
CONECT   30    2   13                                                       
CONECT   31    8   16                                                       
CONECT   32    9   20                                                       
CONECT   33   14   20                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   68    0
END

COMPND    HMDB0036214
HETATM    1  C1  UNL     1       8.783   0.980   0.190  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.441   0.606  -1.115  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.119   0.301  -1.399  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.120   0.353  -0.435  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.808   0.063  -0.667  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.751   0.109   0.316  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.941   0.445   1.575  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.817   0.470   2.519  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.973   0.787   3.726  1.00  0.00           O  
HETATM   10  O3  UNL     1       1.528   0.145   2.124  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.421   0.151   2.979  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.796  -0.261   2.166  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.038   0.593   1.119  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.329   0.238   0.605  1.00  0.00           C  
HETATM   15  O5  UNL     1      -2.860   1.301  -0.076  1.00  0.00           O  
HETATM   16  C11 UNL     1      -3.973   1.893   0.463  1.00  0.00           C  
HETATM   17  C12 UNL     1      -5.226   1.092   0.510  1.00  0.00           C  
HETATM   18  O6  UNL     1      -5.143  -0.104   1.171  1.00  0.00           O  
HETATM   19  C13 UNL     1      -5.911   1.051  -0.828  1.00  0.00           C  
HETATM   20  C14 UNL     1      -7.366   0.619  -0.681  1.00  0.00           C  
HETATM   21  O7  UNL     1      -5.887   2.372  -1.322  1.00  0.00           O  
HETATM   22  C15 UNL     1      -5.228   0.105  -1.747  1.00  0.00           C  
HETATM   23  O8  UNL     1      -5.862   0.114  -2.997  1.00  0.00           O  
HETATM   24  C16 UNL     1      -2.129  -1.011  -0.184  1.00  0.00           C  
HETATM   25  O9  UNL     1      -1.222  -0.809  -1.232  1.00  0.00           O  
HETATM   26  C17 UNL     1      -1.618  -2.121   0.710  1.00  0.00           C  
HETATM   27  O10 UNL     1      -1.066  -3.157  -0.059  1.00  0.00           O  
HETATM   28  C18 UNL     1      -0.604  -1.693   1.712  1.00  0.00           C  
HETATM   29  O11 UNL     1       0.705  -1.903   1.231  1.00  0.00           O  
HETATM   30  C19 UNL     1       4.481  -0.309  -1.975  1.00  0.00           C  
HETATM   31  C20 UNL     1       5.428  -0.377  -2.968  1.00  0.00           C  
HETATM   32  C21 UNL     1       6.743  -0.071  -2.672  1.00  0.00           C  
HETATM   33  O12 UNL     1       7.697  -0.138  -3.663  1.00  0.00           O  
HETATM   34  H1  UNL     1       9.872   1.164   0.296  1.00  0.00           H  
HETATM   35  H2  UNL     1       8.558   0.144   0.908  1.00  0.00           H  
HETATM   36  H3  UNL     1       8.260   1.868   0.553  1.00  0.00           H  
HETATM   37  H4  UNL     1       6.426   0.644   0.550  1.00  0.00           H  
HETATM   38  H5  UNL     1       2.734  -0.138   0.043  1.00  0.00           H  
HETATM   39  H6  UNL     1       4.931   0.701   1.905  1.00  0.00           H  
HETATM   40  H7  UNL     1       0.187   1.168   3.375  1.00  0.00           H  
HETATM   41  H8  UNL     1       0.534  -0.498   3.868  1.00  0.00           H  
HETATM   42  H9  UNL     1      -1.692  -0.252   2.831  1.00  0.00           H  
HETATM   43  H10 UNL     1      -2.917   0.036   1.508  1.00  0.00           H  
HETATM   44  H11 UNL     1      -3.748   2.227   1.510  1.00  0.00           H  
HETATM   45  H12 UNL     1      -4.171   2.827  -0.115  1.00  0.00           H  
HETATM   46  H13 UNL     1      -5.943   1.747   1.148  1.00  0.00           H  
HETATM   47  H14 UNL     1      -5.237   0.027   2.154  1.00  0.00           H  
HETATM   48  H15 UNL     1      -7.827   0.678  -1.669  1.00  0.00           H  
HETATM   49  H16 UNL     1      -7.904   1.238   0.067  1.00  0.00           H  
HETATM   50  H17 UNL     1      -7.381  -0.424  -0.343  1.00  0.00           H  
HETATM   51  H18 UNL     1      -5.444   2.432  -2.189  1.00  0.00           H  
HETATM   52  H19 UNL     1      -5.322  -0.928  -1.368  1.00  0.00           H  
HETATM   53  H20 UNL     1      -4.170   0.396  -1.850  1.00  0.00           H  
HETATM   54  H21 UNL     1      -6.417   0.905  -3.129  1.00  0.00           H  
HETATM   55  H22 UNL     1      -3.086  -1.357  -0.613  1.00  0.00           H  
HETATM   56  H23 UNL     1      -1.713  -0.416  -2.011  1.00  0.00           H  
HETATM   57  H24 UNL     1      -2.499  -2.564   1.230  1.00  0.00           H  
HETATM   58  H25 UNL     1      -0.776  -2.837  -0.950  1.00  0.00           H  
HETATM   59  H26 UNL     1      -0.705  -2.335   2.615  1.00  0.00           H  
HETATM   60  H27 UNL     1       0.723  -1.944   0.243  1.00  0.00           H  
HETATM   61  H28 UNL     1       3.439  -0.549  -2.200  1.00  0.00           H  
HETATM   62  H29 UNL     1       5.135  -0.671  -3.974  1.00  0.00           H  
HETATM   63  H30 UNL     1       8.657   0.075  -3.492  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4    4   32
CONECT    4    5   37
CONECT    5    6   30   30
CONECT    6    7    7   38
CONECT    7    8   39
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   40   41
CONECT   12   13   28   42
CONECT   13   14
CONECT   14   15   24   43
CONECT   15   16
CONECT   16   17   44   45
CONECT   17   18   19   46
CONECT   18   47
CONECT   19   20   21   22
CONECT   20   48   49   50
CONECT   21   51
CONECT   22   23   52   53
CONECT   23   54
CONECT   24   25   26   55
CONECT   25   56
CONECT   26   27   28   57
CONECT   27   58
CONECT   28   29   59
CONECT   29   60
CONECT   30   31   61
CONECT   31   32   32   62
CONECT   32   33
CONECT   33   63
END

HMDB0036214
     RDKit          3D
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside
 63 64  0  0  0  0  0  0  0  0999 V2000
    8.7825    0.9797    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4411    0.6058   -1.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1186    0.3011   -1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1202    0.3533   -0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8085    0.0630   -0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511    0.1093    0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409    0.4448    1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8168    0.4696    2.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731    0.7867    3.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281    0.1446    2.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209    0.1512    2.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964   -0.2611    2.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379    0.5932    1.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293    0.2381    0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599    1.3011   -0.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9731    1.8927    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2265    1.0921    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1426   -0.1037    1.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9114    1.0512   -0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3664    0.6193   -0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8870    2.3717   -1.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2283    0.1048   -1.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8621    0.1143   -2.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291   -1.0114   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2216   -0.8094   -1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177   -2.1205    0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658   -3.1574   -0.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040   -1.6930    1.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048   -1.9034    1.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809   -0.3089   -1.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285   -0.3772   -2.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430   -0.0711   -2.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6972   -0.1378   -3.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8724    1.1640    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5575    0.1439    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2597    1.8681    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4259    0.6441    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340   -0.1381    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9313    0.7010    1.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1874    1.1679    3.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344   -0.4977    3.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925   -0.2523    2.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9167    0.0365    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7482    2.2269    1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1711    2.8271   -0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9432    1.7474    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2366    0.0268    2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8273    0.6785   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9044    1.2382    0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3808   -0.4237   -0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4438    2.4323   -2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3222   -0.9280   -1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1697    0.3961   -1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4167    0.9052   -3.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0865   -1.3566   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7132   -0.4165   -2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992   -2.5641    1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758   -2.8365   -0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054   -2.3355    2.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226   -1.9439    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386   -0.5494   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352   -0.6709   -3.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6572    0.0750   -3.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 14 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  5 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32  3  1  0
 28 12  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  6 38  1  0
  7 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 30 61  1  0
 31 62  1  0
 33 63  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
[3,4,5-Trihydroxy-6-(2,3,4-trihydroxy-3-methylbutoxy)oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₂₁H₃₀O₁₂

Average Molecular Weight

474.4557

Monoisotopic Molecular Weight

474.173726424

IUPAC Name

[3,4,5-trihydroxy-6-(2,3,4-trihydroxy-3-methylbutoxy)oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

[3,4,5-trihydroxy-6-(2,3,4-trihydroxy-3-methylbutoxy)oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

257939-69-8

SMILES

COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OCC(O)C(C)(O)CO)C(O)C(O)C2O)=C1

InChI Identifier

InChI=1S/C21H30O12/c1-21(29,10-22)15(24)9-32-20-19(28)18(27)17(26)14(33-20)8-31-16(25)6-4-11-3-5-12(23)13(7-11)30-2/h3-7,14-15,17-20,22-24,26-29H,8-10H2,1-2H3/b6-4+

InChI Key

BZWPYDSZGOMZNC-GQCTYLIASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid ester
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Phenoxy compound
Phenol ether
Anisole
Methoxybenzene
Styrene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Fatty acid ester
Oxane
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Polyol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Ether
Carbonyl group
Organic oxide
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0036214)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036214)

Source

Endogenous

Endogenous (HMDB: HMDB0036214)

Plant

Plant (HMDB: HMDB0036214)

Animal

Animal (HMDB: HMDB0036214)

Exogenous

Food

Food (HMDB: HMDB0036214)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0036214)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036214)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036214)

Lipid metabolism pathway (HMDB: HMDB0036214)

Biochemical process

Lipid transport (HMDB: HMDB0036214)

Role

Biological role

Energy source (HMDB: HMDB0036214)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.95 g/L	ALOGPS
logP	-0.58	ALOGPS
logP	-1.4	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	9.87	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.6 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	111.54 m³·mol⁻¹	ChemAxon
Polarizability	47.42 Å³	ChemAxon
Number of Rings	2	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
DeepCCS	[M+H]+	203.386	30932474
DeepCCS	[M-H]-	201.028	30932474
DeepCCS	[M-2H]-	233.913	30932474
DeepCCS	[M+Na]+	209.479	30932474
AllCCS	[M+H]+	209.3	32859911
AllCCS	[M+H-H2O]+	207.4	32859911
AllCCS	[M+NH4]+	211.0	32859911
AllCCS	[M+Na]+	211.5	32859911
AllCCS	[M-H]-	204.1	32859911
AllCCS	[M+Na-2H]-	205.5	32859911
AllCCS	[M+HCOO]-	207.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside	COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OCC(O)C(C)(O)CO)C(O)C(O)C2O)=C1	5645.8	Standard polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside	COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OCC(O)C(C)(O)CO)C(O)C(O)C2O)=C1	3948.1	Standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside	COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OCC(O)C(C)(O)CO)C(O)C(O)C2O)=C1	4013.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,1TMS,isomer #1	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO)C(O)C(O)C2O)=CC=C1O[Si](C)(C)C	4123.9	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,1TMS,isomer #2	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(O)CO)C(O)C(O)C2O)=CC=C1O	4108.0	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,1TMS,isomer #3	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO)O[Si](C)(C)C)C(O)C(O)C2O)=CC=C1O	4144.4	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,1TMS,isomer #4	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO[Si](C)(C)C)C(O)C(O)C2O)=CC=C1O	4106.3	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,1TMS,isomer #5	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O	4086.5	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,1TMS,isomer #6	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O	4084.3	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,1TMS,isomer #7	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O	4100.3	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TMS,isomer #1	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(O)CO)C(O)C(O)C2O)=CC=C1O[Si](C)(C)C	4064.3	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TMS,isomer #10	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(O)CO)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O	3984.9	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TMS,isomer #11	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(O)CO)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O	4027.7	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TMS,isomer #12	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C2O)=CC=C1O	4032.8	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TMS,isomer #13	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O	4040.8	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TMS,isomer #14	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O	4016.5	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TMS,isomer #15	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O	4040.0	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TMS,isomer #16	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O	4010.1	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TMS,isomer #17	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O	3969.5	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TMS,isomer #18	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O	4007.0	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TMS,isomer #19	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	4016.6	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TMS,isomer #2	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO)O[Si](C)(C)C)C(O)C(O)C2O)=CC=C1O[Si](C)(C)C	4081.5	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TMS,isomer #20	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	4023.2	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TMS,isomer #21	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4010.0	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TMS,isomer #3	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO[Si](C)(C)C)C(O)C(O)C2O)=CC=C1O[Si](C)(C)C	4037.6	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TMS,isomer #4	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	4052.3	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TMS,isomer #5	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	4019.9	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TMS,isomer #6	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4057.4	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TMS,isomer #7	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(CO)O[Si](C)(C)C)C(O)C(O)C2O)=CC=C1O	4047.1	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TMS,isomer #8	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(O)CO[Si](C)(C)C)C(O)C(O)C2O)=CC=C1O	3989.1	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TMS,isomer #9	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(O)CO)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O	4023.1	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TMS,isomer #1	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(CO)O[Si](C)(C)C)C(O)C(O)C2O)=CC=C1O[Si](C)(C)C	3978.3	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TMS,isomer #10	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	3927.9	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TMS,isomer #11	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3883.5	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TMS,isomer #12	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3925.1	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TMS,isomer #13	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3952.4	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TMS,isomer #14	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3971.2	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TMS,isomer #15	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3940.9	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TMS,isomer #16	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C2O)=CC=C1O	3895.3	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TMS,isomer #17	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O	3933.9	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TMS,isomer #18	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(CO)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O	3905.2	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TMS,isomer #19	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(CO)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O	3935.6	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TMS,isomer #2	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(O)CO[Si](C)(C)C)C(O)C(O)C2O)=CC=C1O[Si](C)(C)C	3903.2	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TMS,isomer #20	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(O)CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O	3861.3	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TMS,isomer #21	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(O)CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O	3833.9	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TMS,isomer #22	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(O)CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O	3861.1	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TMS,isomer #23	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(O)CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	3897.0	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TMS,isomer #24	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(O)CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	3927.7	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TMS,isomer #25	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(O)CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3894.4	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TMS,isomer #26	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O	3918.4	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TMS,isomer #27	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O	3893.3	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TMS,isomer #28	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O	3916.0	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TMS,isomer #29	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	3951.4	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TMS,isomer #3	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(O)CO)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	3951.0	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TMS,isomer #30	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	3981.6	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TMS,isomer #31	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3945.6	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TMS,isomer #32	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	3881.6	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TMS,isomer #33	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	3911.8	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TMS,isomer #34	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3875.1	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TMS,isomer #35	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3968.1	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TMS,isomer #4	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(O)CO)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3900.6	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TMS,isomer #5	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(O)CO)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3956.2	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TMS,isomer #6	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C2O)=CC=C1O[Si](C)(C)C	3952.2	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TMS,isomer #7	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	3986.8	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TMS,isomer #8	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3959.6	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TMS,isomer #9	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3984.8	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,4TMS,isomer #1	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C2O)=CC=C1O[Si](C)(C)C	3862.5	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,4TMS,isomer #10	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(O)CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3868.0	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,4TMS,isomer #11	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	3881.4	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,4TMS,isomer #12	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3849.8	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,4TMS,isomer #13	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3881.9	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,4TMS,isomer #14	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3930.1	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,4TMS,isomer #15	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3955.4	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,4TMS,isomer #16	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3926.0	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,4TMS,isomer #17	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3842.5	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,4TMS,isomer #18	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3871.4	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,4TMS,isomer #19	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3837.1	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,4TMS,isomer #2	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	3901.8	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,4TMS,isomer #20	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3933.5	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,4TMS,isomer #21	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O	3822.5	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,4TMS,isomer #22	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O	3789.4	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,4TMS,isomer #23	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O	3825.9	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,4TMS,isomer #24	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	3859.1	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,4TMS,isomer #25	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	3901.7	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,4TMS,isomer #26	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(CO)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3860.2	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,4TMS,isomer #27	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(O)CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	3781.2	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,4TMS,isomer #28	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(O)CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	3816.7	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,4TMS,isomer #29	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(O)CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3784.4	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,4TMS,isomer #3	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(CO)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3867.7	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,4TMS,isomer #30	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(O)CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3885.5	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,4TMS,isomer #31	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	3833.0	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,4TMS,isomer #32	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	3870.9	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,4TMS,isomer #33	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3837.3	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,4TMS,isomer #34	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3929.2	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,4TMS,isomer #35	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3845.9	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,4TMS,isomer #4	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(CO)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3903.2	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,4TMS,isomer #5	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(O)CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	3828.6	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,4TMS,isomer #6	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(O)CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3784.4	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,4TMS,isomer #7	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(O)CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3828.8	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,4TMS,isomer #8	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(O)CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3874.5	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,4TMS,isomer #9	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(O)CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3902.2	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,5TMS,isomer #1	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	3804.3	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,5TMS,isomer #10	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(O)CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3860.6	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,5TMS,isomer #11	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3825.4	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,5TMS,isomer #12	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3844.7	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,5TMS,isomer #13	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3835.4	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,5TMS,isomer #14	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3911.6	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,5TMS,isomer #15	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3821.3	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,5TMS,isomer #16	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	3768.3	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,5TMS,isomer #17	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	3801.3	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,5TMS,isomer #18	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3778.6	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,5TMS,isomer #19	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3855.3	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,5TMS,isomer #2	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3776.6	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,5TMS,isomer #20	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(O)CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3757.4	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,5TMS,isomer #21	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3821.9	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,5TMS,isomer #3	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3816.1	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,5TMS,isomer #4	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3848.9	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,5TMS,isomer #5	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3874.9	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,5TMS,isomer #6	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(CO)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3853.6	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,5TMS,isomer #7	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(O)CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3759.8	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,5TMS,isomer #8	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(O)CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3777.2	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,5TMS,isomer #9	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C)C(C)(O)CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3765.1	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,1TBDMS,isomer #1	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO)C(O)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4379.0	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,1TBDMS,isomer #2	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C(C)(C)C)C(C)(O)CO)C(O)C(O)C2O)=CC=C1O	4376.6	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,1TBDMS,isomer #3	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC=C1O	4404.9	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,1TBDMS,isomer #4	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC=C1O	4344.6	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,1TBDMS,isomer #5	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	4353.5	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,1TBDMS,isomer #6	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4349.8	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,1TBDMS,isomer #7	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4372.9	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TBDMS,isomer #1	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C(C)(C)C)C(C)(O)CO)C(O)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4509.8	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TBDMS,isomer #10	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C(C)(C)C)C(C)(O)CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4430.6	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TBDMS,isomer #11	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C(C)(C)C)C(C)(O)CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4462.5	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TBDMS,isomer #12	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC=C1O	4495.3	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TBDMS,isomer #13	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	4496.7	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TBDMS,isomer #14	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4491.8	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TBDMS,isomer #15	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4511.4	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TBDMS,isomer #16	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	4427.2	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TBDMS,isomer #17	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4428.1	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TBDMS,isomer #18	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4440.8	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TBDMS,isomer #19	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4438.7	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TBDMS,isomer #2	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4550.6	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TBDMS,isomer #20	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4454.2	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TBDMS,isomer #21	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4436.5	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TBDMS,isomer #3	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4478.5	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TBDMS,isomer #4	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4481.0	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TBDMS,isomer #5	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4457.5	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TBDMS,isomer #6	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4496.1	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TBDMS,isomer #7	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC=C1O	4508.5	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TBDMS,isomer #8	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C(C)(C)C)C(C)(O)CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC=C1O	4454.9	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,2TBDMS,isomer #9	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C(C)(C)C)C(C)(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	4444.6	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TBDMS,isomer #1	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4653.8	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TBDMS,isomer #10	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4566.4	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TBDMS,isomer #11	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4570.8	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TBDMS,isomer #12	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4582.5	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TBDMS,isomer #13	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4577.9	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TBDMS,isomer #14	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4594.9	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TBDMS,isomer #15	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4572.7	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TBDMS,isomer #16	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC=C1O	4594.1	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TBDMS,isomer #17	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	4605.4	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TBDMS,isomer #18	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4598.1	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TBDMS,isomer #19	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4617.8	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TBDMS,isomer #2	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C(C)(C)C)C(C)(O)CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4597.7	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TBDMS,isomer #20	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C(C)(C)C)C(C)(O)CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	4553.0	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TBDMS,isomer #21	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C(C)(C)C)C(C)(O)CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4558.2	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TBDMS,isomer #22	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C(C)(C)C)C(C)(O)CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4568.5	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TBDMS,isomer #23	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C(C)(C)C)C(C)(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4560.1	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TBDMS,isomer #24	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C(C)(C)C)C(C)(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4575.7	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TBDMS,isomer #25	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C(C)(C)C)C(C)(O)CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4558.0	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TBDMS,isomer #26	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	4586.7	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TBDMS,isomer #27	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4587.1	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TBDMS,isomer #28	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4599.7	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TBDMS,isomer #29	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO)O[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)=CC=C1O	4624.9	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TBDMS,isomer #3	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C(C)(C)C)C(C)(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4590.1	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TBDMS,isomer #30	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO)O[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)=CC=C1O	4634.7	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TBDMS,isomer #31	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO)O[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)=CC=C1O	4619.1	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TBDMS,isomer #32	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)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)=CC=C1O	4556.7	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TBDMS,isomer #33	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)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)=CC=C1O	4566.1	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TBDMS,isomer #34	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)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)=CC=C1O	4551.7	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TBDMS,isomer #35	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(O)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)=CC=C1O	4565.6	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TBDMS,isomer #4	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C(C)(C)C)C(C)(O)CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4576.1	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TBDMS,isomer #5	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O[Si](C)(C)C(C)(C)C)C(C)(O)CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4606.6	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TBDMS,isomer #6	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4640.3	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TBDMS,isomer #7	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4648.9	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TBDMS,isomer #8	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4652.1	Semi standard non polar	33892256
6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside,3TBDMS,isomer #9	COC1=CC(/C=C/C(=O)OCC2OC(OCC(O)C(C)(CO)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4665.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-9152500000-75a779dcbce75fb5c3dc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside GC-MS (3 TMS) - 70eV, Positive	splash10-004j-2133109000-c2dda474ddb7a38f9785	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside 10V, Positive-QTOF	splash10-056r-2641900000-8f3689c7ad00f2c9efce	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside 20V, Positive-QTOF	splash10-004i-8932200000-096bbb4d92edfc1578b2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside 40V, Positive-QTOF	splash10-056r-5900000000-6f45adaf1510e7d77012	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside 10V, Negative-QTOF	splash10-00bc-4911300000-0593b91f6e00e9ebb53b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside 20V, Negative-QTOF	splash10-004l-3911100000-6a9c378d07f189e57ad3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside 40V, Negative-QTOF	splash10-004l-6900000000-2d634013edef3106f8d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside 10V, Negative-QTOF	splash10-00di-0211900000-c0261d8745dea0e8974f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside 20V, Negative-QTOF	splash10-062j-2952100000-aaddff747a78ba89b867	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside 40V, Negative-QTOF	splash10-0a5a-4902100000-f4d48e8597e395bbaecc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside 10V, Positive-QTOF	splash10-004i-0302900000-daec0e33c1f005bdbd11	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside 20V, Positive-QTOF	splash10-014i-1912200000-c0f40e400e4925a82618	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside 40V, Positive-QTOF	splash10-002k-1900000000-572b3525a48b02c4c734	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015072

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

131751922

PDB ID

Not Available

ChEBI ID

168320

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
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(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside (HMDB0036214)

MOL for HMDB0036214 (6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside)

3D MOL for HMDB0036214 (6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside)

3D SDF for HMDB0036214 (6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside)

3D-SDF for HMDB0036214 (6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside)

PDB for HMDB0036214 (6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside)

3D PDB for HMDB0036214 (6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside)

SMILES for HMDB0036214 (6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside)

INCHI for HMDB0036214 (6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside)

Structure for HMDB0036214 (6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside)

3D Structure for HMDB0036214 (6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra