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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 20:28:17 UTC

Update Date

2022-09-22 18:35:10 UTC

HMDB ID

HMDB0035476

Secondary Accession Numbers

HMDB35476

Metabolite Identification

Common Name

6'-Methoxypolygoacetophenoside

Description

6'-Methoxypolygoacetophenoside belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Based on a literature review very few articles have been published on 6'-Methoxypolygoacetophenoside.

Structure

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

HMDB0035476
     RDKit          3D
6'-Methoxypolygoacetophenoside
 45 46  0  0  0  0  0  0  0  0999 V2000
    4.9076    1.7636    2.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703    1.6703    1.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3127    0.9337    1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060    0.3013    2.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639   -0.4271    1.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217   -1.0254    2.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081   -0.5413    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829   -1.2312    0.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126   -0.8484   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999   -0.8130   -1.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040   -0.7394   -1.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170    0.5415   -2.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376    0.6853   -2.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821   -0.7866   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413    0.3441    0.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6347   -2.0101    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5337   -2.1369    1.2827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632   -1.7436    0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6428   -3.0131    0.9232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359    0.1113   -0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2623   -0.0148   -1.8759 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8745    0.8378   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700    1.5371   -1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    2.3132   -0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329    1.4912   -2.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    2.2795    3.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9855    0.7158    3.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8673    2.2763    2.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560    0.3815    3.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085   -1.5678    2.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120    0.2050    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483   -1.5746   -2.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528    0.5435   -3.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714    1.4059   -1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8656    1.5399   -2.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -0.9503   -0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6732    0.3212    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6496   -2.9165   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9651   -3.0284    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988   -1.3904    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123   -3.4041    1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603    0.3189   -2.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807    3.1902   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3067    2.7250   -1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7063    1.7301   -0.5469 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
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 22  3  1  0
 18  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  9 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 21 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
M  END


  Mrv0541 05061308292D          

 25 26  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    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
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 14 11  2  0  0  0  0
 15 13  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  2  0  0  0  0
 18  6  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23  2  1  0  0  0  0
 23  7  1  0  0  0  0
 24  8  1  0  0  0  0
 24 15  1  0  0  0  0
 25 14  1  0  0  0  0
 25 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035476

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C(C)=O)C(O)=C(OC2OC(CO)C(O)C(O)C2O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O10/c1-5(17)9-7(23-2)3-6(18)14(11(9)20)25-15-13(22)12(21)10(19)8(4-16)24-15/h3,8,10,12-13,15-16,18-22H,4H2,1-2H3

> <INCHI_KEY>
OCIAHNACQOUFBB-UHFFFAOYSA-N

> <FORMULA>
C15H20O10

> <MOLECULAR_WEIGHT>
360.3133

> <EXACT_MASS>
360.10564686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
33.909830249846266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2,4-dihydroxy-6-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethan-1-one

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
-1.1555419893333334

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.206686994905201

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.335900250170559

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8170944366006596

> <JCHEM_POLAR_SURFACE_AREA>
166.14

> <JCHEM_REFRACTIVITY>
81.01110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,4-dihydroxy-6-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035476
     RDKit          3D
6'-Methoxypolygoacetophenoside
 45 46  0  0  0  0  0  0  0  0999 V2000
    4.9076    1.7636    2.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703    1.6703    1.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3127    0.9337    1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060    0.3013    2.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639   -0.4271    1.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217   -1.0254    2.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081   -0.5413    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829   -1.2312    0.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126   -0.8484   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999   -0.8130   -1.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040   -0.7394   -1.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170    0.5415   -2.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376    0.6853   -2.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821   -0.7866   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413    0.3441    0.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6347   -2.0101    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5337   -2.1369    1.2827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632   -1.7436    0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6428   -3.0131    0.9232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359    0.1113   -0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2623   -0.0148   -1.8759 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8745    0.8378   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700    1.5371   -1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    2.3132   -0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329    1.4912   -2.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    2.2795    3.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9855    0.7158    3.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8673    2.2763    2.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560    0.3815    3.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085   -1.5678    2.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120    0.2050    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483   -1.5746   -2.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528    0.5435   -3.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714    1.4059   -1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8656    1.5399   -2.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -0.9503   -0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6732    0.3212    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6496   -2.9165   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9651   -3.0284    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988   -1.3904    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123   -3.4041    1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603    0.3189   -2.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807    3.1902   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3067    2.7250   -1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7063    1.7301   -0.5469 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
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 22  3  1  0
 18  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  9 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 21 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  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      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.000  10.780   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.001  13.090   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -6.668  11.550   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -6.668   8.470   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   23                                                            
CONECT    3    6    7                                                       
CONECT    4    8   16                                                       
CONECT    5    1    9   17                                                  
CONECT    6    3   14   18                                                  
CONECT    7    3    9   23                                                  
CONECT    8    4   10   24                                                  
CONECT    9    5    7   11                                                  
CONECT   10    8   12   19                                                  
CONECT   11    9   14   20                                                  
CONECT   12   10   13   21                                                  
CONECT   13   12   15   22                                                  
CONECT   14    6   11   25                                                  
CONECT   15   13   24   25                                                  
CONECT   16    4                                                            
CONECT   17    5                                                            
CONECT   18    6                                                            
CONECT   19   10                                                            
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22   13                                                            
CONECT   23    2    7                                                       
CONECT   24    8   15                                                       
CONECT   25   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0035476
HETATM    1  C1  UNL     1       4.908   1.764   2.687  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.470   1.670   1.362  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.313   0.934   1.026  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.606   0.301   2.005  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.464  -0.427   1.686  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.822  -1.025   2.726  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.008  -0.541   0.415  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.083  -1.231   0.073  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.413  -0.848  -0.037  1.00  0.00           C  
HETATM   10  O4  UNL     1      -1.700  -0.813  -1.380  1.00  0.00           O  
HETATM   11  C7  UNL     1      -3.004  -0.739  -1.739  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.217   0.541  -2.518  1.00  0.00           C  
HETATM   13  O5  UNL     1      -4.538   0.685  -2.920  1.00  0.00           O  
HETATM   14  C9  UNL     1      -3.982  -0.787  -0.598  1.00  0.00           C  
HETATM   15  O6  UNL     1      -3.941   0.344   0.188  1.00  0.00           O  
HETATM   16  C10 UNL     1      -3.635  -2.010   0.225  1.00  0.00           C  
HETATM   17  O7  UNL     1      -4.534  -2.137   1.283  1.00  0.00           O  
HETATM   18  C11 UNL     1      -2.263  -1.744   0.785  1.00  0.00           C  
HETATM   19  O8  UNL     1      -1.643  -3.013   0.923  1.00  0.00           O  
HETATM   20  C12 UNL     1       1.736   0.111  -0.603  1.00  0.00           C  
HETATM   21  O9  UNL     1       1.262  -0.015  -1.876  1.00  0.00           O  
HETATM   22  C13 UNL     1       2.874   0.838  -0.286  1.00  0.00           C  
HETATM   23  C14 UNL     1       3.670   1.537  -1.305  1.00  0.00           C  
HETATM   24  C15 UNL     1       4.884   2.313  -0.979  1.00  0.00           C  
HETATM   25  O10 UNL     1       3.333   1.491  -2.493  1.00  0.00           O  
HETATM   26  H1  UNL     1       4.198   2.280   3.359  1.00  0.00           H  
HETATM   27  H2  UNL     1       4.986   0.716   3.088  1.00  0.00           H  
HETATM   28  H3  UNL     1       5.867   2.276   2.737  1.00  0.00           H  
HETATM   29  H4  UNL     1       2.956   0.381   3.030  1.00  0.00           H  
HETATM   30  H5  UNL     1      -0.009  -1.568   2.565  1.00  0.00           H  
HETATM   31  H6  UNL     1      -1.612   0.205   0.315  1.00  0.00           H  
HETATM   32  H7  UNL     1      -3.248  -1.575  -2.425  1.00  0.00           H  
HETATM   33  H8  UNL     1      -2.553   0.543  -3.417  1.00  0.00           H  
HETATM   34  H9  UNL     1      -2.871   1.406  -1.897  1.00  0.00           H  
HETATM   35  H10 UNL     1      -4.866   1.540  -2.544  1.00  0.00           H  
HETATM   36  H11 UNL     1      -5.001  -0.950  -1.000  1.00  0.00           H  
HETATM   37  H12 UNL     1      -4.673   0.321   0.839  1.00  0.00           H  
HETATM   38  H13 UNL     1      -3.650  -2.916  -0.427  1.00  0.00           H  
HETATM   39  H14 UNL     1      -4.965  -3.028   1.281  1.00  0.00           H  
HETATM   40  H15 UNL     1      -2.399  -1.390   1.829  1.00  0.00           H  
HETATM   41  H16 UNL     1      -1.812  -3.404   1.807  1.00  0.00           H  
HETATM   42  H17 UNL     1       1.560   0.319  -2.724  1.00  0.00           H  
HETATM   43  H18 UNL     1       4.681   3.190  -0.321  1.00  0.00           H  
HETATM   44  H19 UNL     1       5.307   2.725  -1.938  1.00  0.00           H  
HETATM   45  H20 UNL     1       5.706   1.730  -0.547  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   22
CONECT    4    5   29
CONECT    5    6    7    7
CONECT    6   30
CONECT    7    8   20
CONECT    8    9
CONECT    9   10   18   31
CONECT   10   11
CONECT   11   12   14   32
CONECT   12   13   33   34
CONECT   13   35
CONECT   14   15   16   36
CONECT   15   37
CONECT   16   17   18   38
CONECT   17   39
CONECT   18   19   40
CONECT   19   41
CONECT   20   21   22   22
CONECT   21   42
CONECT   22   23
CONECT   23   24   25   25
CONECT   24   43   44   45
END

HMDB0035476
     RDKit          3D
6'-Methoxypolygoacetophenoside
 45 46  0  0  0  0  0  0  0  0999 V2000
    4.9076    1.7636    2.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703    1.6703    1.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3127    0.9337    1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060    0.3013    2.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639   -0.4271    1.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217   -1.0254    2.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081   -0.5413    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829   -1.2312    0.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126   -0.8484   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999   -0.8130   -1.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040   -0.7394   -1.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170    0.5415   -2.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376    0.6853   -2.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821   -0.7866   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413    0.3441    0.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6347   -2.0101    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5337   -2.1369    1.2827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632   -1.7436    0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6428   -3.0131    0.9232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359    0.1113   -0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2623   -0.0148   -1.8759 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8745    0.8378   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700    1.5371   -1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    2.3132   -0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329    1.4912   -2.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    2.2795    3.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9855    0.7158    3.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8673    2.2763    2.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560    0.3815    3.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085   -1.5678    2.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120    0.2050    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483   -1.5746   -2.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528    0.5435   -3.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714    1.4059   -1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8656    1.5399   -2.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -0.9503   -0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6732    0.3212    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6496   -2.9165   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9651   -3.0284    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988   -1.3904    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123   -3.4041    1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603    0.3189   -2.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807    3.1902   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3067    2.7250   -1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7063    1.7301   -0.5469 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
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 22  3  1  0
 18  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  9 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 21 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₀O₁₀

Average Molecular Weight

360.3133

Monoisotopic Molecular Weight

360.10564686

IUPAC Name

1-(2,4-dihydroxy-6-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethan-1-one

Traditional Name

1-(2,4-dihydroxy-6-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethanone

CAS Registry Number

241814-63-1

SMILES

COC1=C(C(C)=O)C(O)=C(OC2OC(CO)C(O)C(O)C2O)C(O)=C1

InChI Identifier

InChI=1S/C15H20O10/c1-5(17)9-7(23-2)3-6(18)14(11(9)20)25-15-13(22)12(21)10(19)8(4-16)24-15/h3,8,10,12-13,15-16,18-22H,4H2,1-2H3

InChI Key

OCIAHNACQOUFBB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Cinnamic acid ester
Hexose monosaccharide
Coumaric acid or derivatives
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Phenol ether
Styrene
Phenoxy compound
Anisole
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Fatty acid ester
Benzenoid
Cyclitol or derivatives
Oxane
Fatty acyl
Monosaccharide
Monocyclic benzene moiety
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Nitrile
Carbonitrile
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Acetal
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary alcohol
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035476)
Cytoplasm (HMDB: HMDB0035476)

Source

Exogenous

Food

Food (HMDB: HMDB0035476)

Not Available

Nutrient (HMDB: HMDB0035476)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	188 - 189 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	13.7 g/L	ALOGPS
logP	-1	ALOGPS
logP	-1.2	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	8.34	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	81.01 m³·mol⁻¹	ChemAxon
Polarizability	33.91 Å³	ChemAxon
Number of Rings	2	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]+	184.285	31661259
DarkChem	[M-H]-	180.794	31661259
DeepCCS	[M+H]+	189.267	30932474
DeepCCS	[M-H]-	186.772	30932474
DeepCCS	[M-2H]-	221.209	30932474
DeepCCS	[M+Na]+	197.406	30932474
AllCCS	[M+H]+	181.8	32859911
AllCCS	[M+H-H2O]+	179.0	32859911
AllCCS	[M+NH4]+	184.4	32859911
AllCCS	[M+Na]+	185.1	32859911
AllCCS	[M-H]-	179.3	32859911
AllCCS	[M+Na-2H]-	179.5	32859911
AllCCS	[M+HCOO]-	179.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6'-Methoxypolygoacetophenoside	COC1=C(C(C)=O)C(O)=C(OC2OC(CO)C(O)C(O)C2O)C(O)=C1	4129.4	Standard polar	33892256
6'-Methoxypolygoacetophenoside	COC1=C(C(C)=O)C(O)=C(OC2OC(CO)C(O)C(O)C2O)C(O)=C1	3025.6	Standard non polar	33892256
6'-Methoxypolygoacetophenoside	COC1=C(C(C)=O)C(O)=C(OC2OC(CO)C(O)C(O)C2O)C(O)=C1	3057.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6'-Methoxypolygoacetophenoside,1TMS,isomer #1	COC1=CC(O)=C(OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)=C1C(C)=O	3048.5	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,1TMS,isomer #2	COC1=CC(O)=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(O)=C1C(C)=O	3021.8	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,1TMS,isomer #3	COC1=CC(O)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)=C1C(C)=O	3018.8	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,1TMS,isomer #4	COC1=CC(O)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)=C1C(C)=O	3011.2	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,1TMS,isomer #5	COC1=CC(O)=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)=C1C(C)=O	3019.8	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,1TMS,isomer #6	COC1=CC(O[Si](C)(C)C)=C(OC2OC(CO)C(O)C(O)C2O)C(O)=C1C(C)=O	3060.2	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C(OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)=C1C(C)=O	2978.2	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,2TMS,isomer #10	COC1=CC(O[Si](C)(C)C)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)=C1C(C)=O	3010.5	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,2TMS,isomer #11	COC1=CC(O)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)=C1C(C)=O	2981.6	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,2TMS,isomer #12	COC1=CC(O)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)=C1C(C)=O	2974.8	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,2TMS,isomer #13	COC1=CC(O[Si](C)(C)C)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)=C1C(C)=O	3012.4	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,2TMS,isomer #14	COC1=CC(O)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1C(C)=O	2988.5	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,2TMS,isomer #15	COC1=CC(O[Si](C)(C)C)=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)=C1C(C)=O	3006.4	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,2TMS,isomer #2	COC1=CC(O)=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C)=C1C(C)=O	2948.2	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,2TMS,isomer #3	COC1=CC(O)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)=C1C(C)=O	2971.2	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,2TMS,isomer #4	COC1=CC(O)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1C(C)=O	2973.6	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,2TMS,isomer #5	COC1=CC(O)=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C(C)=O	2959.2	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,2TMS,isomer #6	COC1=CC(O[Si](C)(C)C)=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(O)=C1C(C)=O	3000.4	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,2TMS,isomer #7	COC1=CC(O)=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O)=C1C(C)=O	2976.0	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,2TMS,isomer #8	COC1=CC(O)=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O)=C1C(C)=O	2987.9	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,2TMS,isomer #9	COC1=CC(O)=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O)=C1C(C)=O	2974.1	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,3TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C)=C1C(C)=O	2900.5	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,3TMS,isomer #10	COC1=CC(O)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C(C)=O	2909.1	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,3TMS,isomer #11	COC1=CC(O[Si](C)(C)C)=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O)=C1C(C)=O	2952.6	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,3TMS,isomer #12	COC1=CC(O[Si](C)(C)C)=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O)=C1C(C)=O	2936.8	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,3TMS,isomer #13	COC1=CC(O[Si](C)(C)C)=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O)=C1C(C)=O	2938.7	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,3TMS,isomer #14	COC1=CC(O)=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)=C1C(C)=O	2945.2	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,3TMS,isomer #15	COC1=CC(O)=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)=C1C(C)=O	2959.2	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,3TMS,isomer #16	COC1=CC(O)=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1C(C)=O	2946.0	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,3TMS,isomer #17	COC1=CC(O[Si](C)(C)C)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)=C1C(C)=O	2968.4	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,3TMS,isomer #18	COC1=CC(O[Si](C)(C)C)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)=C1C(C)=O	2953.6	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,3TMS,isomer #19	COC1=CC(O)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1C(C)=O	2984.4	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,3TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)=C1C(C)=O	2933.3	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,3TMS,isomer #20	COC1=CC(O[Si](C)(C)C)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1C(C)=O	2973.8	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,3TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1C(C)=O	2920.8	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,3TMS,isomer #4	COC1=CC(O[Si](C)(C)C)=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C(C)=O	2917.1	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,3TMS,isomer #5	COC1=CC(O)=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)=C1C(C)=O	2894.9	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,3TMS,isomer #6	COC1=CC(O)=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1C(C)=O	2884.5	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,3TMS,isomer #7	COC1=CC(O)=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C(C)=O	2891.5	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,3TMS,isomer #8	COC1=CC(O)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1C(C)=O	2918.8	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,3TMS,isomer #9	COC1=CC(O)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C(C)=O	2913.7	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,4TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)=C1C(C)=O	2868.2	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,4TMS,isomer #10	COC1=CC(O)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C(C)=O	2882.4	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,4TMS,isomer #11	COC1=CC(O[Si](C)(C)C)=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)=C1C(C)=O	2913.7	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,4TMS,isomer #12	COC1=CC(O[Si](C)(C)C)=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)=C1C(C)=O	2922.5	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,4TMS,isomer #13	COC1=CC(O[Si](C)(C)C)=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1C(C)=O	2900.3	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,4TMS,isomer #14	COC1=CC(O)=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1C(C)=O	2945.3	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,4TMS,isomer #15	COC1=CC(O[Si](C)(C)C)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1C(C)=O	2918.4	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,4TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1C(C)=O	2859.6	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,4TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C(C)=O	2872.3	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,4TMS,isomer #4	COC1=CC(O[Si](C)(C)C)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1C(C)=O	2893.2	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,4TMS,isomer #5	COC1=CC(O[Si](C)(C)C)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C(C)=O	2894.7	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,4TMS,isomer #6	COC1=CC(O[Si](C)(C)C)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C(C)=O	2885.8	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,4TMS,isomer #7	COC1=CC(O)=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1C(C)=O	2887.1	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,4TMS,isomer #8	COC1=CC(O)=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C(C)=O	2908.1	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,4TMS,isomer #9	COC1=CC(O)=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C(C)=O	2874.9	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,5TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1C(C)=O	2899.9	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,5TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C(C)=O	2914.1	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,5TMS,isomer #3	COC1=CC(O[Si](C)(C)C)=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C(C)=O	2887.8	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,5TMS,isomer #4	COC1=CC(O[Si](C)(C)C)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C(C)=O	2891.3	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,5TMS,isomer #5	COC1=CC(O)=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C(C)=O	2934.3	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,5TMS,isomer #6	COC1=CC(O[Si](C)(C)C)=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1C(C)=O	2941.6	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,6TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C(C)=O	2933.6	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,1TBDMS,isomer #1	COC1=CC(O)=C(OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1C(C)=O	3313.6	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,1TBDMS,isomer #2	COC1=CC(O)=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O)=C1C(C)=O	3277.6	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,1TBDMS,isomer #3	COC1=CC(O)=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)=C1C(C)=O	3337.2	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,1TBDMS,isomer #4	COC1=CC(O)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)=C1C(C)=O	3325.5	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,1TBDMS,isomer #5	COC1=CC(O)=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)=C1C(C)=O	3327.1	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,1TBDMS,isomer #6	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(OC2OC(CO)C(O)C(O)C2O)C(O)=C1C(C)=O	3309.9	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1C(C)=O	3501.1	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,2TBDMS,isomer #10	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)=C1C(C)=O	3490.4	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,2TBDMS,isomer #11	COC1=CC(O)=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)=C1C(C)=O	3493.9	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,2TBDMS,isomer #12	COC1=CC(O)=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)=C1C(C)=O	3485.0	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,2TBDMS,isomer #13	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)=C1C(C)=O	3484.8	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,2TBDMS,isomer #14	COC1=CC(O)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)=C1C(C)=O	3498.4	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,2TBDMS,isomer #15	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)=C1C(C)=O	3469.7	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,2TBDMS,isomer #2	COC1=CC(O)=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1C(C)=O	3446.0	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,2TBDMS,isomer #3	COC1=CC(O)=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1C(C)=O	3491.3	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,2TBDMS,isomer #4	COC1=CC(O)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)=C1C(C)=O	3494.8	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,2TBDMS,isomer #5	COC1=CC(O)=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C(C)=O	3467.2	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,2TBDMS,isomer #6	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O)=C1C(C)=O	3455.3	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,2TBDMS,isomer #7	COC1=CC(O)=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)=C1C(C)=O	3475.1	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,2TBDMS,isomer #8	COC1=CC(O)=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)=C1C(C)=O	3481.7	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,2TBDMS,isomer #9	COC1=CC(O)=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)=C1C(C)=O	3466.9	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,3TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1C(C)=O	3606.9	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,3TBDMS,isomer #10	COC1=CC(O)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C(C)=O	3625.6	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,3TBDMS,isomer #11	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)=C1C(C)=O	3649.8	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,3TBDMS,isomer #12	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)=C1C(C)=O	3664.0	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,3TBDMS,isomer #13	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)=C1C(C)=O	3639.1	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,3TBDMS,isomer #14	COC1=CC(O)=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)=C1C(C)=O	3683.6	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,3TBDMS,isomer #15	COC1=CC(O)=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)=C1C(C)=O	3676.9	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,3TBDMS,isomer #16	COC1=CC(O)=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)=C1C(C)=O	3665.8	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,3TBDMS,isomer #17	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)=C1C(C)=O	3661.0	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,3TBDMS,isomer #18	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)=C1C(C)=O	3649.9	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,3TBDMS,isomer #19	COC1=CC(O)=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)=C1C(C)=O	3654.4	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,3TBDMS,isomer #2	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1C(C)=O	3658.1	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,3TBDMS,isomer #20	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)=C1C(C)=O	3653.9	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,3TBDMS,isomer #3	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)=C1C(C)=O	3655.9	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,3TBDMS,isomer #4	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C(C)=O	3630.7	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,3TBDMS,isomer #5	COC1=CC(O)=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1C(C)=O	3607.3	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,3TBDMS,isomer #6	COC1=CC(O)=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)=C1C(C)=O	3625.7	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,3TBDMS,isomer #7	COC1=CC(O)=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C(C)=O	3590.5	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,3TBDMS,isomer #8	COC1=CC(O)=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)=C1C(C)=O	3629.7	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,3TBDMS,isomer #9	COC1=CC(O)=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C(C)=O	3615.2	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,4TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1C(C)=O	3758.1	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,4TBDMS,isomer #10	COC1=CC(O)=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C(C)=O	3747.7	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,4TBDMS,isomer #11	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)=C1C(C)=O	3859.2	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,4TBDMS,isomer #12	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)=C1C(C)=O	3860.3	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,4TBDMS,isomer #13	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)=C1C(C)=O	3846.5	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,4TBDMS,isomer #14	COC1=CC(O)=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)=C1C(C)=O	3876.1	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,4TBDMS,isomer #15	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)=C1C(C)=O	3828.8	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,4TBDMS,isomer #2	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)=C1C(C)=O	3773.8	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,4TBDMS,isomer #3	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C(C)=O	3745.1	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,4TBDMS,isomer #4	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)=C1C(C)=O	3777.9	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,4TBDMS,isomer #5	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C(C)=O	3759.6	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,4TBDMS,isomer #6	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C(C)=O	3765.8	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,4TBDMS,isomer #7	COC1=CC(O)=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)=C1C(C)=O	3794.4	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,4TBDMS,isomer #8	COC1=CC(O)=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C(C)=O	3817.6	Semi standard non polar	33892256
6'-Methoxypolygoacetophenoside,4TBDMS,isomer #9	COC1=CC(O)=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C(C)=O	3765.5	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'-Methoxypolygoacetophenoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0597-9336000000-ed90f319cd3bdec8f88f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6'-Methoxypolygoacetophenoside GC-MS (4 TMS) - 70eV, Positive	splash10-001i-2221029000-45697a8647a29b37252d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6'-Methoxypolygoacetophenoside 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'-Methoxypolygoacetophenoside 10V, Positive-QTOF	splash10-01ot-0907000000-87ee9c302023b953724a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6'-Methoxypolygoacetophenoside 20V, Positive-QTOF	splash10-0002-0900000000-9706683f2e55d45f94ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6'-Methoxypolygoacetophenoside 40V, Positive-QTOF	splash10-001j-1900000000-c21f9535a7febedf89a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6'-Methoxypolygoacetophenoside 10V, Negative-QTOF	splash10-0a4j-1619000000-dc92e5997828df807d8b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6'-Methoxypolygoacetophenoside 20V, Negative-QTOF	splash10-0002-1913000000-b4f6880bf4781eef690b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6'-Methoxypolygoacetophenoside 40V, Negative-QTOF	splash10-001j-2900000000-5c62d60769074ad5f136	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6'-Methoxypolygoacetophenoside 10V, Negative-QTOF	splash10-0a4i-0009000000-bdd9add1efc0f7626a5b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6'-Methoxypolygoacetophenoside 20V, Negative-QTOF	splash10-0ldj-0923000000-14643ab539aeaf36c76a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6'-Methoxypolygoacetophenoside 40V, Negative-QTOF	splash10-067i-5900000000-2e7dff177ab2127e1ffb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6'-Methoxypolygoacetophenoside 10V, Positive-QTOF	splash10-0002-0900000000-bf6a58747625c4728625	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6'-Methoxypolygoacetophenoside 20V, Positive-QTOF	splash10-053s-0900000000-d07c89ce50cf6cf9d615	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6'-Methoxypolygoacetophenoside 40V, Positive-QTOF	splash10-01pd-7790000000-ef04ef0d7c59f0644c6f	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details

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

FDB014161

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

131751774

PDB ID

Not Available

ChEBI ID

175617

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 6'-Methoxypolygoacetophenoside (HMDB0035476)

MOL for HMDB0035476 (6'-Methoxypolygoacetophenoside)

3D MOL for HMDB0035476 (6'-Methoxypolygoacetophenoside)

3D SDF for HMDB0035476 (6'-Methoxypolygoacetophenoside)

3D-SDF for HMDB0035476 (6'-Methoxypolygoacetophenoside)

PDB for HMDB0035476 (6'-Methoxypolygoacetophenoside)

3D PDB for HMDB0035476 (6'-Methoxypolygoacetophenoside)

SMILES for HMDB0035476 (6'-Methoxypolygoacetophenoside)

INCHI for HMDB0035476 (6'-Methoxypolygoacetophenoside)

Structure for HMDB0035476 (6'-Methoxypolygoacetophenoside)

3D Structure for HMDB0035476 (6'-Methoxypolygoacetophenoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra