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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:56:22 UTC

Update Date

2022-03-07 02:56:13 UTC

HMDB ID

HMDB0039473

Secondary Accession Numbers

HMDB39473

Metabolite Identification

Common Name

2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside

Description

2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside 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. 2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside has been detected, but not quantified in, dills (Anethum graveolens). This could make 2'-methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside.

Structure

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

  Mrv0541 05061311102D          

 25 26  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    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
    0.7145    3.7125    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
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 11  8  2  0  0  0  0
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19  9  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23  1  1  0  0  0  0
 23 11  1  0  0  0  0
 24 10  1  0  0  0  0
 24 16  1  0  0  0  0
 25 12  1  0  0  0  0
 25 16  1  0  0  0  0
M  END

HMDB0039473
     RDKit          3D
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside
 49 50  0  0  0  0  0  0  0  0999 V2000
    2.3194   -2.4626    1.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -1.4581    0.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912   -0.5306    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8192   -0.6021    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329    0.2746   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4071    0.2090   -0.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067   -0.7054    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9516   -0.1438    1.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1735    0.3304    1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1268    1.6768    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996    2.5952    1.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0559   -0.6163    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2284    0.0121   -0.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3339   -1.0266   -0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3571   -0.0498   -1.9612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933   -1.5388   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1441   -2.8508   -0.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016    1.2694   -1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679    1.3728   -1.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7892    0.4829   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2521    0.5665   -0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    1.1448    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3921    2.4202    0.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3724    1.1259    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252   -0.2208    0.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6166   -3.0584    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7476   -1.9515    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503   -3.1852    2.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4172   -1.4026    0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367   -1.4237    0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186    0.5250    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1762    1.9840    0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5227    1.6484   -0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529    3.5286    0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2835   -1.5190    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4877   -0.2596   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9221   -1.8985   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1125   -0.4662   -2.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875   -1.6078   -1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739   -3.2787   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    1.9674   -1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750    2.1918   -1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5760    1.1991   -1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957   -0.4352   -0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662    0.4503    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9743    3.0461    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6800    1.6841   -0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9122    1.4296    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7565   -0.4428   -0.7870 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 20  3  1  0
 16  7  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
M  END

  Mrv0541 05061311102D          

 25 26  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    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
    0.7145    3.7125    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
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 11  8  2  0  0  0  0
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19  9  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23  1  1  0  0  0  0
 23 11  1  0  0  0  0
 24 10  1  0  0  0  0
 24 16  1  0  0  0  0
 25 12  1  0  0  0  0
 25 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039473

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O9/c1-23-11-5-10(3-2-8(11)4-9(19)6-17)24-16-15(22)14(21)13(20)12(7-18)25-16/h2-3,5,9,12-22H,4,6-7H2,1H3

> <INCHI_KEY>
VXXKDWBEVHGANN-UHFFFAOYSA-N

> <FORMULA>
C16H24O9

> <MOLECULAR_WEIGHT>
360.3564

> <EXACT_MASS>
360.142032366

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
35.53526855157129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-(2,3-dihydroxypropyl)-3-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.18

> <JCHEM_LOGP>
-1.8650823689999987

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.156447626353653

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.19545348264932

> <JCHEM_PKA_STRONGEST_BASIC>
-2.940702740348053

> <JCHEM_POLAR_SURFACE_AREA>
149.07

> <JCHEM_REFRACTIVITY>
84.1799

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(2,3-dihydroxypropyl)-3-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039473
     RDKit          3D
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside
 49 50  0  0  0  0  0  0  0  0999 V2000
    2.3194   -2.4626    1.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -1.4581    0.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912   -0.5306    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8192   -0.6021    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329    0.2746   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4071    0.2090   -0.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067   -0.7054    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9516   -0.1438    1.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1735    0.3304    1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1268    1.6768    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996    2.5952    1.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0559   -0.6163    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2284    0.0121   -0.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3339   -1.0266   -0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3571   -0.0498   -1.9612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933   -1.5388   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1441   -2.8508   -0.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016    1.2694   -1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679    1.3728   -1.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7892    0.4829   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2521    0.5665   -0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    1.1448    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3921    2.4202    0.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3724    1.1259    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252   -0.2208    0.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6166   -3.0584    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7476   -1.9515    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503   -3.1852    2.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4172   -1.4026    0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367   -1.4237    0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186    0.5250    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1762    1.9840    0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5227    1.6484   -0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529    3.5286    0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2835   -1.5190    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4877   -0.2596   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9221   -1.8985   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1125   -0.4662   -2.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875   -1.6078   -1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739   -3.2787   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    1.9674   -1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750    2.1918   -1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5760    1.1991   -1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957   -0.4352   -0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662    0.4503    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9743    3.0461    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6800    1.6841   -0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9122    1.4296    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7565   -0.4428   -0.7870 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 20  3  1  0
 16  7  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   6.930   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       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334   6.930   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       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2    3    8                                                       
CONECT    3    2   10                                                       
CONECT    4    8    9                                                       
CONECT    5   10   11                                                       
CONECT    6    9   17                                                       
CONECT    7   12   18                                                       
CONECT    8    2    4   11                                                  
CONECT    9    4    6   19                                                  
CONECT   10    3    5   24                                                  
CONECT   11    5    8   23                                                  
CONECT   12    7   13   25                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   24   25                                                  
CONECT   17    6                                                            
CONECT   18    7                                                            
CONECT   19    9                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22   15                                                            
CONECT   23    1   11                                                       
CONECT   24   10   16                                                       
CONECT   25   12   16                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0039473
HETATM    1  C1  UNL     1       2.319  -2.463   1.587  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.955  -1.458   0.835  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.191  -0.531   0.157  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.819  -0.602   0.226  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.033   0.275  -0.413  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.407   0.209  -0.348  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.207  -0.705   0.337  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.952  -0.144   1.346  1.00  0.00           O  
HETATM    9  C6  UNL     1      -4.173   0.330   1.037  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.127   1.677   0.335  1.00  0.00           C  
HETATM   11  O4  UNL     1      -3.500   2.595   1.189  1.00  0.00           O  
HETATM   12  C8  UNL     1      -5.056  -0.616   0.263  1.00  0.00           C  
HETATM   13  O5  UNL     1      -6.228   0.012  -0.082  1.00  0.00           O  
HETATM   14  C9  UNL     1      -4.334  -1.027  -0.995  1.00  0.00           C  
HETATM   15  O6  UNL     1      -4.357  -0.050  -1.961  1.00  0.00           O  
HETATM   16  C10 UNL     1      -2.993  -1.539  -0.633  1.00  0.00           C  
HETATM   17  O7  UNL     1      -3.144  -2.851  -0.138  1.00  0.00           O  
HETATM   18  C11 UNL     1       0.602   1.269  -1.158  1.00  0.00           C  
HETATM   19  C12 UNL     1       1.968   1.373  -1.251  1.00  0.00           C  
HETATM   20  C13 UNL     1       2.789   0.483  -0.602  1.00  0.00           C  
HETATM   21  C14 UNL     1       4.252   0.567  -0.681  1.00  0.00           C  
HETATM   22  C15 UNL     1       4.865   1.145   0.599  1.00  0.00           C  
HETATM   23  O8  UNL     1       4.392   2.420   0.841  1.00  0.00           O  
HETATM   24  C16 UNL     1       6.372   1.126   0.394  1.00  0.00           C  
HETATM   25  O9  UNL     1       6.725  -0.221   0.158  1.00  0.00           O  
HETATM   26  H1  UNL     1       1.617  -3.058   0.963  1.00  0.00           H  
HETATM   27  H2  UNL     1       1.748  -1.951   2.392  1.00  0.00           H  
HETATM   28  H3  UNL     1       3.050  -3.185   2.005  1.00  0.00           H  
HETATM   29  H4  UNL     1       0.417  -1.403   0.825  1.00  0.00           H  
HETATM   30  H5  UNL     1      -1.537  -1.424   0.850  1.00  0.00           H  
HETATM   31  H6  UNL     1      -4.719   0.525   2.006  1.00  0.00           H  
HETATM   32  H7  UNL     1      -5.176   1.984   0.116  1.00  0.00           H  
HETATM   33  H8  UNL     1      -3.523   1.648  -0.591  1.00  0.00           H  
HETATM   34  H9  UNL     1      -3.753   3.529   0.959  1.00  0.00           H  
HETATM   35  H10 UNL     1      -5.284  -1.519   0.837  1.00  0.00           H  
HETATM   36  H11 UNL     1      -6.488  -0.260  -1.000  1.00  0.00           H  
HETATM   37  H12 UNL     1      -4.922  -1.898  -1.410  1.00  0.00           H  
HETATM   38  H13 UNL     1      -4.113  -0.466  -2.842  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.388  -1.608  -1.573  1.00  0.00           H  
HETATM   40  H15 UNL     1      -2.274  -3.279  -0.004  1.00  0.00           H  
HETATM   41  H16 UNL     1      -0.033   1.967  -1.668  1.00  0.00           H  
HETATM   42  H17 UNL     1       2.375   2.192  -1.864  1.00  0.00           H  
HETATM   43  H18 UNL     1       4.576   1.199  -1.532  1.00  0.00           H  
HETATM   44  H19 UNL     1       4.696  -0.435  -0.817  1.00  0.00           H  
HETATM   45  H20 UNL     1       4.666   0.450   1.447  1.00  0.00           H  
HETATM   46  H21 UNL     1       4.974   3.046   0.321  1.00  0.00           H  
HETATM   47  H22 UNL     1       6.680   1.684  -0.504  1.00  0.00           H  
HETATM   48  H23 UNL     1       6.912   1.430   1.309  1.00  0.00           H  
HETATM   49  H24 UNL     1       6.757  -0.443  -0.787  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   29
CONECT    5    6   18   18
CONECT    6    7
CONECT    7    8   16   30
CONECT    8    9
CONECT    9   10   12   31
CONECT   10   11   32   33
CONECT   11   34
CONECT   12   13   14   35
CONECT   13   36
CONECT   14   15   16   37
CONECT   15   38
CONECT   16   17   39
CONECT   17   40
CONECT   18   19   41
CONECT   19   20   20   42
CONECT   20   21
CONECT   21   22   43   44
CONECT   22   23   24   45
CONECT   23   46
CONECT   24   25   47   48
CONECT   25   49
END

HMDB0039473
     RDKit          3D
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside
 49 50  0  0  0  0  0  0  0  0999 V2000
    2.3194   -2.4626    1.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -1.4581    0.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912   -0.5306    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8192   -0.6021    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329    0.2746   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4071    0.2090   -0.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067   -0.7054    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9516   -0.1438    1.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1735    0.3304    1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1268    1.6768    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996    2.5952    1.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0559   -0.6163    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2284    0.0121   -0.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3339   -1.0266   -0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3571   -0.0498   -1.9612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933   -1.5388   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1441   -2.8508   -0.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016    1.2694   -1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679    1.3728   -1.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7892    0.4829   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2521    0.5665   -0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    1.1448    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3921    2.4202    0.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3724    1.1259    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252   -0.2208    0.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6166   -3.0584    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7476   -1.9515    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503   -3.1852    2.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4172   -1.4026    0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367   -1.4237    0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186    0.5250    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1762    1.9840    0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5227    1.6484   -0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529    3.5286    0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2835   -1.5190    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4877   -0.2596   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9221   -1.8985   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1125   -0.4662   -2.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875   -1.6078   -1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739   -3.2787   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    1.9674   -1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750    2.1918   -1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5760    1.1991   -1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957   -0.4352   -0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662    0.4503    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9743    3.0461    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6800    1.6841   -0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9122    1.4296    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7565   -0.4428   -0.7870 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 20  3  1  0
 16  7  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₂₄O₉

Average Molecular Weight

360.3564

Monoisotopic Molecular Weight

360.142032366

IUPAC Name

2-[4-(2,3-dihydroxypropyl)-3-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-[4-(2,3-dihydroxypropyl)-3-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

455947-72-5

SMILES

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

InChI Identifier

InChI=1S/C16H24O9/c1-23-11-5-10(3-2-8(11)4-9(19)6-17)24-16-15(22)14(21)13(20)12(7-18)25-16/h2-3,5,9,12-22H,4,6-7H2,1H3

InChI Key

VXXKDWBEVHGANN-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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
O-glycosyl compound
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Secondary alcohol
Organoheterocyclic compound
Ether
Acetal
Oxacycle
Polyol
Hydrocarbon derivative
Alcohol
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039473)
Cytoplasm (HMDB: HMDB0039473)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039473)

Source

Exogenous

Exogenous (HMDB: HMDB0039473)

Food

Food (HMDB: HMDB0039473)

Herb and spice

Herb

Dill (FooDB: FOOD00013)

Endogenous

Plant

Plant (HMDB: HMDB0039473)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039473)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.02 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-1.9	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	149.07 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	84.18 m³·mol⁻¹	ChemAxon
Polarizability	35.54 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]+	183.982	31661259
DarkChem	[M-H]-	180.157	31661259
DeepCCS	[M+H]+	185.827	30932474
DeepCCS	[M-H]-	183.469	30932474
DeepCCS	[M-2H]-	217.135	30932474
DeepCCS	[M+Na]+	192.886	30932474
AllCCS	[M+H]+	185.2	32859911
AllCCS	[M+H-H2O]+	182.4	32859911
AllCCS	[M+NH4]+	187.7	32859911
AllCCS	[M+Na]+	188.4	32859911
AllCCS	[M-H]-	181.6	32859911
AllCCS	[M+Na-2H]-	182.0	32859911
AllCCS	[M+HCOO]-	182.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside	COC1=C(CC(O)CO)C=CC(OC2OC(CO)C(O)C(O)C2O)=C1	3634.6	Standard polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside	COC1=C(CC(O)CO)C=CC(OC2OC(CO)C(O)C(O)C2O)=C1	3298.9	Standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside	COC1=C(CC(O)CO)C=CC(OC2OC(CO)C(O)C(O)C2O)=C1	3140.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,1TMS,isomer #1	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC=C1CC(CO)O[Si](C)(C)C	3163.0	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,1TMS,isomer #2	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC=C1CC(O)CO[Si](C)(C)C	3185.6	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,1TMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC=C1CC(O)CO	3204.5	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,1TMS,isomer #4	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC=C1CC(O)CO	3179.0	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,1TMS,isomer #5	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC=C1CC(O)CO	3161.3	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,1TMS,isomer #6	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC=C1CC(O)CO	3183.8	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,2TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC=C1CC(CO)O[Si](C)(C)C	3109.3	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,2TMS,isomer #10	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC=C1CC(O)CO	3142.5	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,2TMS,isomer #11	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC=C1CC(O)CO	3118.3	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,2TMS,isomer #12	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC=C1CC(O)CO	3140.5	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,2TMS,isomer #13	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1CC(O)CO	3102.0	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,2TMS,isomer #14	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1CC(O)CO	3111.5	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,2TMS,isomer #15	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1CC(O)CO	3143.4	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,2TMS,isomer #2	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC=C1CC(CO)O[Si](C)(C)C	3103.1	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,2TMS,isomer #3	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC=C1CC(CO)O[Si](C)(C)C	3093.5	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,2TMS,isomer #4	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC=C1CC(CO)O[Si](C)(C)C	3099.0	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,2TMS,isomer #5	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC=C1CC(CO[Si](C)(C)C)O[Si](C)(C)C	3123.7	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,2TMS,isomer #6	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC=C1CC(O)CO[Si](C)(C)C	3125.1	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,2TMS,isomer #7	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC=C1CC(O)CO[Si](C)(C)C	3114.6	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,2TMS,isomer #8	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC=C1CC(O)CO[Si](C)(C)C	3107.4	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,2TMS,isomer #9	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC=C1CC(O)CO[Si](C)(C)C	3115.0	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,3TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC=C1CC(CO)O[Si](C)(C)C	3018.6	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,3TMS,isomer #10	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC=C1CC(CO[Si](C)(C)C)O[Si](C)(C)C	3013.5	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,3TMS,isomer #11	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC=C1CC(O)CO[Si](C)(C)C	3052.1	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,3TMS,isomer #12	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC=C1CC(O)CO[Si](C)(C)C	3034.0	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,3TMS,isomer #13	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC=C1CC(O)CO[Si](C)(C)C	3064.1	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,3TMS,isomer #14	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1CC(O)CO[Si](C)(C)C	3046.1	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,3TMS,isomer #15	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1CC(O)CO[Si](C)(C)C	3059.2	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,3TMS,isomer #16	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1CC(O)CO[Si](C)(C)C	3067.7	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,3TMS,isomer #17	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1CC(O)CO	3048.6	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,3TMS,isomer #18	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1CC(O)CO	3084.0	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,3TMS,isomer #19	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1CC(O)CO	3066.2	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,3TMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC=C1CC(CO)O[Si](C)(C)C	3007.8	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,3TMS,isomer #20	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1CC(O)CO	3080.7	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,3TMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC=C1CC(CO)O[Si](C)(C)C	3020.5	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,3TMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC=C1CC(CO[Si](C)(C)C)O[Si](C)(C)C	2984.2	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,3TMS,isomer #5	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1CC(CO)O[Si](C)(C)C	3022.6	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,3TMS,isomer #6	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1CC(CO)O[Si](C)(C)C	3033.8	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,3TMS,isomer #7	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC=C1CC(CO[Si](C)(C)C)O[Si](C)(C)C	3015.1	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,3TMS,isomer #8	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1CC(CO)O[Si](C)(C)C	3041.3	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,3TMS,isomer #9	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC=C1CC(CO[Si](C)(C)C)O[Si](C)(C)C	2993.3	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,4TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1CC(CO)O[Si](C)(C)C	2973.6	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,4TMS,isomer #10	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1CC(CO[Si](C)(C)C)O[Si](C)(C)C	2930.8	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,4TMS,isomer #11	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1CC(O)CO[Si](C)(C)C	2986.7	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,4TMS,isomer #12	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1CC(O)CO[Si](C)(C)C	3035.5	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,4TMS,isomer #13	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1CC(O)CO[Si](C)(C)C	2993.8	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,4TMS,isomer #14	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1CC(O)CO[Si](C)(C)C	3001.1	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,4TMS,isomer #15	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1CC(O)CO	3074.1	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,4TMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1CC(CO)O[Si](C)(C)C	3015.8	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,4TMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC=C1CC(CO[Si](C)(C)C)O[Si](C)(C)C	2908.5	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,4TMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1CC(CO)O[Si](C)(C)C	2974.9	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,4TMS,isomer #5	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC=C1CC(CO[Si](C)(C)C)O[Si](C)(C)C	2893.2	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,4TMS,isomer #6	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC=C1CC(CO[Si](C)(C)C)O[Si](C)(C)C	2931.7	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,4TMS,isomer #7	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1CC(CO)O[Si](C)(C)C	2978.2	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,4TMS,isomer #8	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1CC(CO[Si](C)(C)C)O[Si](C)(C)C	2926.6	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,4TMS,isomer #9	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1CC(CO[Si](C)(C)C)O[Si](C)(C)C	2952.1	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,5TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1CC(CO)O[Si](C)(C)C	2991.8	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,5TMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1CC(CO[Si](C)(C)C)O[Si](C)(C)C	2916.2	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,5TMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1CC(CO[Si](C)(C)C)O[Si](C)(C)C	2949.6	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,5TMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1CC(CO[Si](C)(C)C)O[Si](C)(C)C	2908.3	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,5TMS,isomer #5	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1CC(CO[Si](C)(C)C)O[Si](C)(C)C	2904.8	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,5TMS,isomer #6	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1CC(O)CO[Si](C)(C)C	3002.5	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,6TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1CC(CO[Si](C)(C)C)O[Si](C)(C)C	2939.0	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,1TBDMS,isomer #1	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC=C1CC(CO)O[Si](C)(C)C(C)(C)C	3411.5	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,1TBDMS,isomer #2	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC=C1CC(O)CO[Si](C)(C)C(C)(C)C	3416.8	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,1TBDMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC=C1CC(O)CO	3417.9	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,1TBDMS,isomer #4	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1CC(O)CO	3429.9	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,1TBDMS,isomer #5	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1CC(O)CO	3420.5	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,1TBDMS,isomer #6	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1CC(O)CO	3430.8	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,2TBDMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC=C1CC(CO)O[Si](C)(C)C(C)(C)C	3567.6	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,2TBDMS,isomer #10	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1CC(O)CO	3575.2	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,2TBDMS,isomer #11	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1CC(O)CO	3559.9	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,2TBDMS,isomer #12	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1CC(O)CO	3570.6	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,2TBDMS,isomer #13	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1CC(O)CO	3574.4	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,2TBDMS,isomer #14	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1CC(O)CO	3581.7	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,2TBDMS,isomer #15	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1CC(O)CO	3592.8	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,2TBDMS,isomer #2	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1CC(CO)O[Si](C)(C)C(C)(C)C	3600.0	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,2TBDMS,isomer #3	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1CC(CO)O[Si](C)(C)C(C)(C)C	3590.3	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,2TBDMS,isomer #4	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1CC(CO)O[Si](C)(C)C(C)(C)C	3594.5	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,2TBDMS,isomer #5	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC=C1CC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3600.7	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,2TBDMS,isomer #6	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC=C1CC(O)CO[Si](C)(C)C(C)(C)C	3567.3	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,2TBDMS,isomer #7	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1CC(O)CO[Si](C)(C)C(C)(C)C	3596.7	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,2TBDMS,isomer #8	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1CC(O)CO[Si](C)(C)C(C)(C)C	3590.7	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,2TBDMS,isomer #9	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1CC(O)CO[Si](C)(C)C(C)(C)C	3590.4	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,3TBDMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1CC(CO)O[Si](C)(C)C(C)(C)C	3726.9	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,3TBDMS,isomer #10	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1CC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3720.8	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,3TBDMS,isomer #11	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1CC(O)CO[Si](C)(C)C(C)(C)C	3731.0	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,3TBDMS,isomer #12	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1CC(O)CO[Si](C)(C)C(C)(C)C	3739.7	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,3TBDMS,isomer #13	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1CC(O)CO[Si](C)(C)C(C)(C)C	3728.7	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,3TBDMS,isomer #14	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1CC(O)CO[Si](C)(C)C(C)(C)C	3734.0	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,3TBDMS,isomer #15	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1CC(O)CO[Si](C)(C)C(C)(C)C	3739.0	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,3TBDMS,isomer #16	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1CC(O)CO[Si](C)(C)C(C)(C)C	3757.7	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,3TBDMS,isomer #17	COC1=CC(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)=CC=C1CC(O)CO	3728.5	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,3TBDMS,isomer #18	COC1=CC(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)=CC=C1CC(O)CO	3750.2	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,3TBDMS,isomer #19	COC1=CC(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)=CC=C1CC(O)CO	3725.2	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,3TBDMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1CC(CO)O[Si](C)(C)C(C)(C)C	3730.2	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,3TBDMS,isomer #20	COC1=CC(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)=CC=C1CC(O)CO	3723.4	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,3TBDMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1CC(CO)O[Si](C)(C)C(C)(C)C	3728.3	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,3TBDMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC=C1CC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3700.4	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,3TBDMS,isomer #5	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1CC(CO)O[Si](C)(C)C(C)(C)C	3731.6	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,3TBDMS,isomer #6	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1CC(CO)O[Si](C)(C)C(C)(C)C	3739.6	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,3TBDMS,isomer #7	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1CC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3720.4	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,3TBDMS,isomer #8	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1CC(CO)O[Si](C)(C)C(C)(C)C	3756.6	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,3TBDMS,isomer #9	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1CC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3717.4	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,4TBDMS,isomer #1	COC1=CC(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)=CC=C1CC(CO)O[Si](C)(C)C(C)(C)C	3907.8	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,4TBDMS,isomer #10	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1CC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3865.2	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,4TBDMS,isomer #11	COC1=CC(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)=CC=C1CC(O)CO[Si](C)(C)C(C)(C)C	3926.5	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,4TBDMS,isomer #12	COC1=CC(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)=CC=C1CC(O)CO[Si](C)(C)C(C)(C)C	3959.9	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,4TBDMS,isomer #13	COC1=CC(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)=CC=C1CC(O)CO[Si](C)(C)C(C)(C)C	3921.0	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,4TBDMS,isomer #14	COC1=CC(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)=CC=C1CC(O)CO[Si](C)(C)C(C)(C)C	3896.1	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,4TBDMS,isomer #15	COC1=CC(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)=CC=C1CC(O)CO	3926.0	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,4TBDMS,isomer #2	COC1=CC(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)=CC=C1CC(CO)O[Si](C)(C)C(C)(C)C	3947.5	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,4TBDMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1CC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3855.0	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,4TBDMS,isomer #4	COC1=CC(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)=CC=C1CC(CO)O[Si](C)(C)C(C)(C)C	3904.6	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,4TBDMS,isomer #5	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1CC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3869.4	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,4TBDMS,isomer #6	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1CC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3849.9	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,4TBDMS,isomer #7	COC1=CC(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)=CC=C1CC(CO)O[Si](C)(C)C(C)(C)C	3878.9	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,4TBDMS,isomer #8	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1CC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3864.8	Semi standard non polar	33892256
2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside,4TBDMS,isomer #9	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1CC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3863.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-4549000000-7527728b197422b79044	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-001i-2141049000-11197ab12a01d26a854d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside 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 - 2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside 10V, Positive-QTOF	splash10-01pn-0917000000-0c6b7184cd6f5c9e8752	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside 20V, Positive-QTOF	splash10-001i-1901000000-547b9bfbe7b5ba29e705	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside 40V, Positive-QTOF	splash10-001r-1900000000-505dbf3362fed90d6b30	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside 10V, Negative-QTOF	splash10-0a4j-2729000000-9dc8396d368b63908d67	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside 20V, Negative-QTOF	splash10-00kb-2912000000-6ad0bcd55b4d1ccc15c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside 40V, Negative-QTOF	splash10-05pt-4900000000-d8fd3cf1e23c549c1f96	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside 10V, Negative-QTOF	splash10-052s-0935000000-32e38fe153b37714e2ed	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside 20V, Negative-QTOF	splash10-08p3-3956000000-5232647610b3ed39f3f4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside 40V, Negative-QTOF	splash10-052o-4901000000-4fa1e038270818b9a157	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside 10V, Positive-QTOF	splash10-001r-0904000000-8f66bcdbef6e6e3f0857	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside 20V, Positive-QTOF	splash10-001r-0901000000-e908901654657390d10b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside 40V, Positive-QTOF	splash10-08gs-3950000000-279e09b1f529b693040a	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019077

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

85301070

PDB ID

Not Available

ChEBI ID

169140

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 2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside (HMDB0039473)

MOL for HMDB0039473 (2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside)

3D MOL for HMDB0039473 (2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside)

3D SDF for HMDB0039473 (2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside)

3D-SDF for HMDB0039473 (2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside)

PDB for HMDB0039473 (2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside)

3D PDB for HMDB0039473 (2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside)

SMILES for HMDB0039473 (2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside)

INCHI for HMDB0039473 (2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside)

Structure for HMDB0039473 (2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside)

3D Structure for HMDB0039473 (2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra