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Showing metabocard for (2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol (HMDB0242525)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-01 02:53:58 UTC
Update Date2021-09-26 22:48:59 UTC
HMDB IDHMDB0242525
Secondary Accession NumbersNone
Metabolite Identification
Common Name(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol
Description2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on 2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0242525 ((2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol)


  Mrv0541 04121518212D          

 26 27  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   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   -1.6500    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
    0.7145   -2.8875    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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
Download

3D MOL for HMDB0242525 ((2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol)

HMDB0242525
     RDKit          3D
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyp...
 50 51  0  0  0  0  0  0  0  0999 V2000
    1.6787   -0.9180   -3.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7644   -0.9540   -2.2399 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1837   -0.8501   -0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5447   -0.7079   -0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0452   -0.5980    0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762   -0.4477    0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864   -0.4053   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8365   -0.2489    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3640    0.8959   -0.3076 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316   -0.6351    1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  3  1  0
 25 16  1  0
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 25 49  1  0
 26 50  1  0
M  END
Download

3D SDF for HMDB0242525 ((2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol)


  Mrv0541 04121518212D          

 26 27  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   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   -1.6500    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
    0.7145   -2.8875    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
    1.4289   -4.1250    0.0000 C   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
   -0.7145   -2.8875    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
   -2.1434   -2.8875    0.0000 O   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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   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
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 11 14  2  0  0  0  0
  3 14  1  0  0  0  0
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 16 17  1  0  0  0  0
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 23 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242525

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3

> <INCHI_KEY>
QJVXKWHHAMZTBY-UHFFFAOYSA-N

> <FORMULA>
C17H24O9

> <MOLECULAR_WEIGHT>
372.37

> <EXACT_MASS>
372.142032353

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.40850984762454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
-1.0711642243333332

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.19453634998148

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.199723000151128

> <JCHEM_PKA_STRONGEST_BASIC>
-2.526500394767579

> <JCHEM_POLAR_SURFACE_AREA>
138.07000000000002

> <JCHEM_REFRACTIVITY>
90.24420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0242525 ((2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol)

HMDB0242525
     RDKit          3D
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyp...
 50 51  0  0  0  0  0  0  0  0999 V2000
    1.6787   -0.9180   -3.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7644   -0.9540   -2.2399 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1837   -0.8501   -0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5447   -0.7079   -0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0452   -0.5980    0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762   -0.4477    0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864   -0.4053   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8365   -0.2489    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3640    0.8959   -0.3076 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316   -0.6351    1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775   -0.7753    1.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582   -0.8025    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638   -0.6891    3.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095   -0.8829    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0142   -1.0234   -0.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459   -0.0016   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9479   -0.1675    0.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8547    0.8462    0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2369    0.2275    0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2724   -0.4696    2.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8664    1.7609   -0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0858    2.8975   -0.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4835    1.1697   -1.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915    2.0945   -2.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257   -0.0813   -1.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5368   -1.1534   -1.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -1.1742   -4.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976   -1.6800   -3.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786    0.0637   -3.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2121   -0.6852   -1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8091   -0.3657    1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791   -0.4761   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4233   -1.1134   -0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0044   -0.2208    1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7144    1.6377   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608   -0.5457    2.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514    0.2188    4.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809   -0.8065    4.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -1.5578    4.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579    0.9877   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562    1.4553    1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5288   -0.4334    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9338    1.0892    0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3225   -1.4242    1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9163    2.1638   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5263    3.3136    0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3686    0.9819   -2.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654    2.5728   -1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367   -0.1917   -2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120   -1.8902   -2.3124 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  3
  7  8  1  0
  8  9  1  0
  5 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14  3  1  0
 25 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
M  END
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PDB for HMDB0242525 ((2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol)

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.334  -5.390   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  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11    3   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   16   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END
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3D PDB for HMDB0242525 ((2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol)

COMPND    HMDB0242525
HETATM    1  C1  UNL     1       1.679  -0.918  -3.318  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.764  -0.954  -2.240  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.184  -0.850  -0.924  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.545  -0.708  -0.692  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.045  -0.598   0.587  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.476  -0.448   0.846  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.386  -0.405  -0.094  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.837  -0.249   0.255  1.00  0.00           C  
HETATM    9  O2  UNL     1       7.364   0.896  -0.308  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.132  -0.635   1.640  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.778  -0.775   1.435  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.058  -0.802   2.540  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.464  -0.689   3.848  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.309  -0.883   0.142  1.00  0.00           C  
HETATM   15  O4  UNL     1      -1.014  -1.023  -0.130  1.00  0.00           O  
HETATM   16  C12 UNL     1      -1.946  -0.002  -0.353  1.00  0.00           C  
HETATM   17  O5  UNL     1      -2.948  -0.167   0.608  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.855   0.846   0.639  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.237   0.228   0.872  1.00  0.00           C  
HETATM   20  O6  UNL     1      -5.272  -0.470   2.077  1.00  0.00           O  
HETATM   21  C15 UNL     1      -3.866   1.761  -0.519  1.00  0.00           C  
HETATM   22  O7  UNL     1      -3.086   2.897  -0.224  1.00  0.00           O  
HETATM   23  C16 UNL     1      -3.484   1.170  -1.827  1.00  0.00           C  
HETATM   24  O8  UNL     1      -2.691   2.094  -2.539  1.00  0.00           O  
HETATM   25  C17 UNL     1      -2.626  -0.081  -1.690  1.00  0.00           C  
HETATM   26  O9  UNL     1      -3.537  -1.153  -1.743  1.00  0.00           O  
HETATM   27  H1  UNL     1       1.181  -1.174  -4.258  1.00  0.00           H  
HETATM   28  H2  UNL     1       2.498  -1.680  -3.185  1.00  0.00           H  
HETATM   29  H3  UNL     1       2.179   0.064  -3.412  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.212  -0.685  -1.553  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.809  -0.366   1.883  1.00  0.00           H  
HETATM   32  H6  UNL     1       5.179  -0.476  -1.148  1.00  0.00           H  
HETATM   33  H7  UNL     1       7.423  -1.113  -0.135  1.00  0.00           H  
HETATM   34  H8  UNL     1       7.004  -0.221   1.337  1.00  0.00           H  
HETATM   35  H9  UNL     1       6.714   1.638  -0.168  1.00  0.00           H  
HETATM   36  H10 UNL     1       2.561  -0.546   2.637  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.051   0.219   4.008  1.00  0.00           H  
HETATM   38  H12 UNL     1      -0.381  -0.806   4.552  1.00  0.00           H  
HETATM   39  H13 UNL     1       1.151  -1.558   4.066  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.458   0.988  -0.279  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.656   1.455   1.567  1.00  0.00           H  
HETATM   42  H16 UNL     1      -5.529  -0.433   0.054  1.00  0.00           H  
HETATM   43  H17 UNL     1      -5.934   1.089   0.992  1.00  0.00           H  
HETATM   44  H18 UNL     1      -5.323  -1.424   1.892  1.00  0.00           H  
HETATM   45  H19 UNL     1      -4.916   2.164  -0.631  1.00  0.00           H  
HETATM   46  H20 UNL     1      -3.526   3.314   0.560  1.00  0.00           H  
HETATM   47  H21 UNL     1      -4.369   0.982  -2.494  1.00  0.00           H  
HETATM   48  H22 UNL     1      -2.065   2.573  -1.961  1.00  0.00           H  
HETATM   49  H23 UNL     1      -1.937  -0.192  -2.539  1.00  0.00           H  
HETATM   50  H24 UNL     1      -3.212  -1.890  -2.312  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   14
CONECT    4    5   30
CONECT    5    6   10   10
CONECT    6    7    7   31
CONECT    7    8   32
CONECT    8    9   33   34
CONECT    9   35
CONECT   10   11   36
CONECT   11   12   14   14
CONECT   12   13
CONECT   13   37   38   39
CONECT   14   15
CONECT   15   16
CONECT   16   17   25   40
CONECT   17   18
CONECT   18   19   21   41
CONECT   19   20   42   43
CONECT   20   44
CONECT   21   22   23   45
CONECT   22   46
CONECT   23   24   25   47
CONECT   24   48
CONECT   25   26   49
CONECT   26   50
END
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SMILES for HMDB0242525 ((2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol)

COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0242525 ((2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol)

InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC17H24O9
Average Molecular Weight372.37
Monoisotopic Molecular Weight372.142032353
IUPAC Name2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol
Traditional Name2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3
InChI KeyQJVXKWHHAMZTBY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPhenolic glycosides
Alternative Parents
Substituents
  • Phenolic glycoside
  • O-glycosyl compound
  • Cinnamyl alcohol
  • Dimethoxybenzene
  • M-dimethoxybenzene
  • Methoxybenzene
  • Anisole
  • Phenoxy compound
  • Styrene
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Monosaccharide
  • Benzenoid
  • Oxane
  • Secondary alcohol
  • Oxacycle
  • Ether
  • Acetal
  • Organoheterocyclic compound
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Primary alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.32ALOGPS
logP-1.1ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)12.2ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area138.07 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity90.24 m³·mol⁻¹ChemAxon
Polarizability37.41 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+181.08930932474
DeepCCS[M-H]-178.73130932474
DeepCCS[M-2H]-212.81930932474
DeepCCS[M+Na]+188.04630932474
AllCCS[M+H]+188.432859911
AllCCS[M+H-H2O]+185.732859911
AllCCS[M+NH4]+190.932859911
AllCCS[M+Na]+191.632859911
AllCCS[M-H]-184.332859911
AllCCS[M+Na-2H]-184.832859911
AllCCS[M+HCOO]-185.432859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,1TMS,isomer #1COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O3239.1Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,1TMS,isomer #1COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O2991.8Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,1TMS,isomer #1COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O5162.0Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,1TMS,isomer #2COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O3183.4Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,1TMS,isomer #2COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O2996.3Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,1TMS,isomer #2COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O5207.8Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,1TMS,isomer #3COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O3175.1Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,1TMS,isomer #3COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O2927.5Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,1TMS,isomer #3COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O5080.7Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,1TMS,isomer #4COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O3161.9Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,1TMS,isomer #4COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O2927.3Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,1TMS,isomer #4COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O5100.0Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,1TMS,isomer #5COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C3184.5Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,1TMS,isomer #5COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C2936.5Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,1TMS,isomer #5COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C5104.5Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TMS,isomer #1COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O3155.6Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TMS,isomer #1COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O3132.9Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TMS,isomer #1COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O4551.0Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TMS,isomer #10COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3130.9Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TMS,isomer #10COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2950.2Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TMS,isomer #10COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4430.8Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TMS,isomer #2COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O3145.2Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TMS,isomer #2COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O3056.8Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TMS,isomer #2COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O4462.9Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TMS,isomer #3COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O3145.2Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TMS,isomer #3COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O3055.1Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TMS,isomer #3COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O4507.6Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TMS,isomer #4COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C3159.8Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TMS,isomer #4COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C3068.2Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TMS,isomer #4COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C4492.3Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TMS,isomer #5COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3147.6Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TMS,isomer #5COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3045.1Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TMS,isomer #5COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4502.3Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TMS,isomer #6COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3127.8Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TMS,isomer #6COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3045.6Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TMS,isomer #6COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4541.2Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TMS,isomer #7COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3154.1Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TMS,isomer #7COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3049.8Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TMS,isomer #7COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C4528.9Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TMS,isomer #8COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3112.5Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TMS,isomer #8COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2953.0Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TMS,isomer #8COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4399.7Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TMS,isomer #9COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3122.6Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TMS,isomer #9COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2980.3Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TMS,isomer #9COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4452.5Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TMS,isomer #1COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3098.0Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TMS,isomer #1COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3126.6Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TMS,isomer #1COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4067.3Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TMS,isomer #10COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3104.2Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TMS,isomer #10COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2931.1Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TMS,isomer #10COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3949.4Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TMS,isomer #2COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3080.9Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TMS,isomer #2COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3133.6Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TMS,isomer #2COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4123.9Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TMS,isomer #3COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3107.0Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TMS,isomer #3COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3136.1Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TMS,isomer #3COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C4096.1Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TMS,isomer #4COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3080.8Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TMS,isomer #4COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3041.9Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TMS,isomer #4COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4008.2Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TMS,isomer #5COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3099.7Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TMS,isomer #5COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3085.9Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TMS,isomer #5COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4064.5Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TMS,isomer #6COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3086.3Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TMS,isomer #6COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3043.1Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TMS,isomer #6COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4040.7Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TMS,isomer #7COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3116.1Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TMS,isomer #7COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3012.4Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TMS,isomer #7COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4029.5Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TMS,isomer #8COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3145.0Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TMS,isomer #8COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3060.9Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TMS,isomer #8COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4088.3Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TMS,isomer #9COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3112.4Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TMS,isomer #9COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3009.0Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TMS,isomer #9COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4062.5Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,4TMS,isomer #1COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3065.3Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,4TMS,isomer #1COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3065.0Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,4TMS,isomer #1COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3703.2Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,4TMS,isomer #2COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3096.9Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,4TMS,isomer #2COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3125.3Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,4TMS,isomer #2COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3757.2Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,4TMS,isomer #3COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3059.6Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,4TMS,isomer #3COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3066.2Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,4TMS,isomer #3COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3728.2Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,4TMS,isomer #4COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3053.5Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,4TMS,isomer #4COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2988.0Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,4TMS,isomer #4COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3632.8Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,4TMS,isomer #5COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3123.3Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,4TMS,isomer #5COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2970.7Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,4TMS,isomer #5COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3640.0Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,5TMS,isomer #1COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3094.4Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,5TMS,isomer #1COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3032.1Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,5TMS,isomer #1COC1=CC(C=CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3357.2Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,1TBDMS,isomer #1COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O3480.7Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,1TBDMS,isomer #1COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O3240.4Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,1TBDMS,isomer #1COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O5069.0Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,1TBDMS,isomer #2COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O3418.0Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,1TBDMS,isomer #2COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O3238.8Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,1TBDMS,isomer #2COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O5111.8Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,1TBDMS,isomer #3COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3447.0Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,1TBDMS,isomer #3COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3172.1Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,1TBDMS,isomer #3COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4998.3Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,1TBDMS,isomer #4COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3433.9Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,1TBDMS,isomer #4COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3175.4Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,1TBDMS,isomer #4COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5011.2Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,1TBDMS,isomer #5COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3452.1Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,1TBDMS,isomer #5COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3181.6Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,1TBDMS,isomer #5COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5022.0Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TBDMS,isomer #1COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O3611.0Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TBDMS,isomer #1COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O3584.8Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TBDMS,isomer #1COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O4513.7Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TBDMS,isomer #10COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3610.4Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TBDMS,isomer #10COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3404.2Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TBDMS,isomer #10COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4443.7Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TBDMS,isomer #2COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3633.2Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TBDMS,isomer #2COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3513.7Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TBDMS,isomer #2COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4453.0Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TBDMS,isomer #3COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3631.5Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TBDMS,isomer #3COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3497.6Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TBDMS,isomer #3COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4485.1Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TBDMS,isomer #4COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3636.2Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TBDMS,isomer #4COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3528.1Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TBDMS,isomer #4COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4480.1Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TBDMS,isomer #5COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3614.2Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TBDMS,isomer #5COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3490.2Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TBDMS,isomer #5COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4488.9Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TBDMS,isomer #6COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3604.9Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TBDMS,isomer #6COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3485.6Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TBDMS,isomer #6COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4517.6Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TBDMS,isomer #7COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3614.7Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TBDMS,isomer #7COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3500.5Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TBDMS,isomer #7COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4512.9Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TBDMS,isomer #8COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3603.6Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TBDMS,isomer #8COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3404.8Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TBDMS,isomer #8COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4415.4Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TBDMS,isomer #9COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3605.6Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TBDMS,isomer #9COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3436.9Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,2TBDMS,isomer #9COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4461.4Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TBDMS,isomer #1COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3795.5Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TBDMS,isomer #1COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3751.1Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TBDMS,isomer #1COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4168.5Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TBDMS,isomer #10COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3783.6Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TBDMS,isomer #10COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3525.2Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TBDMS,isomer #10COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4084.1Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TBDMS,isomer #2COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3803.3Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TBDMS,isomer #2COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3742.3Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TBDMS,isomer #2COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4200.6Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TBDMS,isomer #3COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3794.0Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TBDMS,isomer #3COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3767.0Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TBDMS,isomer #3COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4189.5Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TBDMS,isomer #4COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3807.4Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TBDMS,isomer #4COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3648.5Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TBDMS,isomer #4COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4116.5Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TBDMS,isomer #5COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3807.6Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TBDMS,isomer #5COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3712.4Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TBDMS,isomer #5COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4160.6Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TBDMS,isomer #6COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3816.0Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TBDMS,isomer #6COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3657.7Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TBDMS,isomer #6COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4140.6Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TBDMS,isomer #7COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3800.7Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TBDMS,isomer #7COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3612.3Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TBDMS,isomer #7COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4142.7Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TBDMS,isomer #8COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3824.4Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TBDMS,isomer #8COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3677.2Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TBDMS,isomer #8COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4185.5Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TBDMS,isomer #9COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3795.0Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TBDMS,isomer #9COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3613.8Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,3TBDMS,isomer #9COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4164.1Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,4TBDMS,isomer #1COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3978.7Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,4TBDMS,isomer #1COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3826.6Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,4TBDMS,isomer #1COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3900.0Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,4TBDMS,isomer #2COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4028.6Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,4TBDMS,isomer #2COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3892.4Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,4TBDMS,isomer #2COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3945.1Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,4TBDMS,isomer #3COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3979.0Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,4TBDMS,isomer #3COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3826.8Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,4TBDMS,isomer #3COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3922.2Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,4TBDMS,isomer #4COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3957.4Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,4TBDMS,isomer #4COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3739.6Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,4TBDMS,isomer #4COC1=CC(C=CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3843.4Standard polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,4TBDMS,isomer #5COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4010.1Semi standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,4TBDMS,isomer #5COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3725.0Standard non polar33892256
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol,4TBDMS,isomer #5COC1=CC(C=CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3858.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0c00-9358000000-ea70eb145a5b53fccdaf2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol 10V, Negative-QTOFsplash10-00di-0009000000-c7380a09ddba24565c772021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol 20V, Negative-QTOFsplash10-00b9-1219000000-d551c2ad0cc9885b93362021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol 40V, Negative-QTOFsplash10-00mo-1911000000-b17e82bc98c4d73314f52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol 10V, Positive-QTOFsplash10-0006-0935000000-7db21072e192280745412021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol 20V, Positive-QTOFsplash10-006x-0915000000-da07c5ce8b4784b9401c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol 40V, Positive-QTOFsplash10-0005-9760000000-5bf0fd24e9202652e5a32021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID286909
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound323959
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]