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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:39:47 UTC

Update Date

2022-03-07 02:54:13 UTC

HMDB ID

HMDB0034757

Secondary Accession Numbers

HMDB34757

Metabolite Identification

Common Name

4-Methoxybenzenepropanol 1-(2-sulfoglucoside)

Description

4-Methoxybenzenepropanol 1-(2-sulfoglucoside) belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review a small amount of articles have been published on 4-Methoxybenzenepropanol 1-(2-sulfoglucoside).

Structure

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

  Mrv0541 05061308032D          

 27 28  0  0  0  0            999 V2000
   -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
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    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
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  9  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  9  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 23  1  1  0  0  0  0
 23 11  1  0  0  0  0
 24  8  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
 26 15  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  2  0  0  0  0
 27 22  2  0  0  0  0
 27 26  1  0  0  0  0
M  END

HMDB0034757
     RDKit          3D
4-Methoxybenzenepropanol 1-(2-sulfoglucoside)
 51 52  0  0  0  0  0  0  0  0999 V2000
    7.2611    1.2204    2.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5037    1.4811    0.9560 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4015    0.6942    0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9933   -0.3956    1.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043   -1.1521    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828   -0.8575   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335   -1.7114   -0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7971   -1.1542    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947    0.2436   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6373    0.7855    0.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922    0.1137   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484   -0.4191    1.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091   -1.2520    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9702   -2.7201    0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0583   -3.5370    0.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3146   -0.8796   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6667   -1.0615    0.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1560    0.4821   -0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9578    1.3998   -0.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553    1.0392   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865    2.3390   -0.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515    3.4657   -1.3360 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.3351    4.5658   -0.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038    2.7979   -2.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549    4.1664   -2.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885    0.2317   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751    0.9823   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4373    0.1306    2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2790    1.6785    1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8278    1.7058    3.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5115   -0.6752    2.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197   -2.0092    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263   -1.7801   -1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2697   -2.7348   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9167   -1.1424    1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   -1.8668   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    0.9228   -0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893    0.2067   -1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677   -0.7374   -0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0253   -1.2221    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356   -2.8638    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874   -3.0530    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280   -4.4362    0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1624   -1.6517   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8271   -0.7798    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5725    0.4686   -1.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8987    1.2279   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931    1.0570   -1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1891    4.3417   -1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0452    0.5019   -1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9726    1.8426   -1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  2  0
 22 25  1  0
  6 26  1  0
 26 27  2  0
 27  3  1  0
 20 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
M  END

  Mrv0541 05061308032D          

 27 28  0  0  0  0            999 V2000
   -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
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    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
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  9  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  9  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 23  1  1  0  0  0  0
 23 11  1  0  0  0  0
 24  8  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
 26 15  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  2  0  0  0  0
 27 22  2  0  0  0  0
 27 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034757

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(CCCOC2OC(CO)C(O)C(O)C2OS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O10S/c1-23-11-6-4-10(5-7-11)3-2-8-24-16-15(26-27(20,21)22)14(19)13(18)12(9-17)25-16/h4-7,12-19H,2-3,8-9H2,1H3,(H,20,21,22)

> <INCHI_KEY>
NFHUINPPHVBFGH-UHFFFAOYSA-N

> <FORMULA>
C16H24O10S

> <MOLECULAR_WEIGHT>
408.421

> <EXACT_MASS>
408.109017678

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
39.69719671623699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methoxyphenyl)propoxy]oxan-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-1.6026060510169402

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.68986796222961

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7506657133333485

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981085069912564

> <JCHEM_POLAR_SURFACE_AREA>
151.98

> <JCHEM_REFRACTIVITY>
91.09819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methoxyphenyl)propoxy]oxan-3-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034757
     RDKit          3D
4-Methoxybenzenepropanol 1-(2-sulfoglucoside)
 51 52  0  0  0  0  0  0  0  0999 V2000
    7.2611    1.2204    2.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5037    1.4811    0.9560 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4015    0.6942    0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9933   -0.3956    1.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043   -1.1521    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828   -0.8575   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335   -1.7114   -0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7971   -1.1542    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947    0.2436   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6373    0.7855    0.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922    0.1137   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484   -0.4191    1.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091   -1.2520    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9702   -2.7201    0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0583   -3.5370    0.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3146   -0.8796   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6667   -1.0615    0.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1560    0.4821   -0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9578    1.3998   -0.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553    1.0392   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865    2.3390   -0.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515    3.4657   -1.3360 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.3351    4.5658   -0.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038    2.7979   -2.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549    4.1664   -2.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885    0.2317   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751    0.9823   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4373    0.1306    2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2790    1.6785    1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8278    1.7058    3.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5115   -0.6752    2.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197   -2.0092    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263   -1.7801   -1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2697   -2.7348   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9167   -1.1424    1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   -1.8668   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    0.9228   -0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893    0.2067   -1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677   -0.7374   -0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0253   -1.2221    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356   -2.8638    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874   -3.0530    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280   -4.4362    0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1624   -1.6517   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8271   -0.7798    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5725    0.4686   -1.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8987    1.2279   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931    1.0570   -1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1891    4.3417   -1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0452    0.5019   -1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9726    1.8426   -1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  2  0
 22 25  1  0
  6 26  1  0
 26 27  2  0
 27  3  1  0
 20 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  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      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   6.930   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      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   6.160   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       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.002  10.780   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.875  10.780   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.795  10.780   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335  12.320   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   27  S   UNK     0       5.335  10.780   0.000  0.00  0.00           S+0
CONECT    1   23                                                            
CONECT    2    3    8                                                       
CONECT    3    2   10                                                       
CONECT    4    6   10                                                       
CONECT    5    7   10                                                       
CONECT    6    4   11                                                       
CONECT    7    5   11                                                       
CONECT    8    2   24                                                       
CONECT    9   12   17                                                       
CONECT   10    3    4    5                                                  
CONECT   11    6    7   23                                                  
CONECT   12    9   13   25                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   26                                                  
CONECT   16   15   24   25                                                  
CONECT   17    9                                                            
CONECT   18   13                                                            
CONECT   19   14                                                            
CONECT   20   27                                                            
CONECT   21   27                                                            
CONECT   22   27                                                            
CONECT   23    1   11                                                       
CONECT   24    8   16                                                       
CONECT   25   12   16                                                       
CONECT   26   15   27                                                       
CONECT   27   20   21   22   26                                             
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0034757
HETATM    1  C1  UNL     1       7.261   1.220   2.097  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.504   1.481   0.956  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.401   0.694   0.581  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.993  -0.396   1.322  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.904  -1.152   0.929  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.183  -0.857  -0.209  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.033  -1.711  -0.573  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.797  -1.154   0.096  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.495   0.244  -0.322  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.637   0.786   0.273  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.792   0.114  -0.006  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.348  -0.419   1.144  1.00  0.00           O  
HETATM   13  C10 UNL     1      -3.409  -1.252   0.923  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.970  -2.720   0.821  1.00  0.00           C  
HETATM   15  O4  UNL     1      -4.058  -3.537   0.599  1.00  0.00           O  
HETATM   16  C12 UNL     1      -4.315  -0.880  -0.191  1.00  0.00           C  
HETATM   17  O5  UNL     1      -5.667  -1.062   0.174  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.156   0.482  -0.758  1.00  0.00           C  
HETATM   19  O6  UNL     1      -4.958   1.400  -0.071  1.00  0.00           O  
HETATM   20  C14 UNL     1      -2.755   1.039  -0.717  1.00  0.00           C  
HETATM   21  O7  UNL     1      -2.686   2.339  -0.299  1.00  0.00           O  
HETATM   22  S1  UNL     1      -2.151   3.466  -1.336  1.00  0.00           S  
HETATM   23  O8  UNL     1      -1.335   4.566  -0.763  1.00  0.00           O  
HETATM   24  O9  UNL     1      -1.304   2.798  -2.409  1.00  0.00           O  
HETATM   25  O10 UNL     1      -3.455   4.166  -2.136  1.00  0.00           O  
HETATM   26  C15 UNL     1       3.588   0.232  -0.952  1.00  0.00           C  
HETATM   27  C16 UNL     1       4.675   0.982  -0.555  1.00  0.00           C  
HETATM   28  H1  UNL     1       7.437   0.131   2.265  1.00  0.00           H  
HETATM   29  H2  UNL     1       8.279   1.678   1.940  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.828   1.706   3.001  1.00  0.00           H  
HETATM   31  H4  UNL     1       5.511  -0.675   2.214  1.00  0.00           H  
HETATM   32  H5  UNL     1       3.620  -2.009   1.553  1.00  0.00           H  
HETATM   33  H6  UNL     1       1.926  -1.780  -1.663  1.00  0.00           H  
HETATM   34  H7  UNL     1       2.270  -2.735  -0.219  1.00  0.00           H  
HETATM   35  H8  UNL     1       0.917  -1.142   1.211  1.00  0.00           H  
HETATM   36  H9  UNL     1      -0.012  -1.867  -0.103  1.00  0.00           H  
HETATM   37  H10 UNL     1       1.367   0.923  -0.195  1.00  0.00           H  
HETATM   38  H11 UNL     1       0.289   0.207  -1.432  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.568  -0.737  -0.677  1.00  0.00           H  
HETATM   40  H13 UNL     1      -4.025  -1.222   1.873  1.00  0.00           H  
HETATM   41  H14 UNL     1      -2.236  -2.864   0.008  1.00  0.00           H  
HETATM   42  H15 UNL     1      -2.487  -3.053   1.757  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.928  -4.436   0.991  1.00  0.00           H  
HETATM   44  H17 UNL     1      -4.162  -1.652  -0.993  1.00  0.00           H  
HETATM   45  H18 UNL     1      -5.827  -0.780   1.108  1.00  0.00           H  
HETATM   46  H19 UNL     1      -4.572   0.469  -1.800  1.00  0.00           H  
HETATM   47  H20 UNL     1      -5.899   1.228  -0.364  1.00  0.00           H  
HETATM   48  H21 UNL     1      -2.393   1.057  -1.772  1.00  0.00           H  
HETATM   49  H22 UNL     1      -4.189   4.342  -1.521  1.00  0.00           H  
HETATM   50  H23 UNL     1       3.045   0.502  -1.862  1.00  0.00           H  
HETATM   51  H24 UNL     1       4.973   1.843  -1.167  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   31
CONECT    5    6    6   32
CONECT    6    7   26
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11
CONECT   11   12   20   39
CONECT   12   13
CONECT   13   14   16   40
CONECT   14   15   41   42
CONECT   15   43
CONECT   16   17   18   44
CONECT   17   45
CONECT   18   19   20   46
CONECT   19   47
CONECT   20   21   48
CONECT   21   22
CONECT   22   23   23   24   24
CONECT   22   25
CONECT   25   49
CONECT   26   27   27   50
CONECT   27   51
END

HMDB0034757
     RDKit          3D
4-Methoxybenzenepropanol 1-(2-sulfoglucoside)
 51 52  0  0  0  0  0  0  0  0999 V2000
    7.2611    1.2204    2.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5037    1.4811    0.9560 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4015    0.6942    0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9933   -0.3956    1.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043   -1.1521    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828   -0.8575   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335   -1.7114   -0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7971   -1.1542    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947    0.2436   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6373    0.7855    0.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922    0.1137   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484   -0.4191    1.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091   -1.2520    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9702   -2.7201    0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0583   -3.5370    0.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3146   -0.8796   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6667   -1.0615    0.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1560    0.4821   -0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9578    1.3998   -0.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553    1.0392   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865    2.3390   -0.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515    3.4657   -1.3360 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.3351    4.5658   -0.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038    2.7979   -2.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549    4.1664   -2.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885    0.2317   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751    0.9823   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4373    0.1306    2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2790    1.6785    1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8278    1.7058    3.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5115   -0.6752    2.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197   -2.0092    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263   -1.7801   -1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2697   -2.7348   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9167   -1.1424    1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   -1.8668   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    0.9228   -0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893    0.2067   -1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677   -0.7374   -0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0253   -1.2221    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356   -2.8638    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874   -3.0530    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280   -4.4362    0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1624   -1.6517   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8271   -0.7798    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5725    0.4686   -1.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8987    1.2279   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931    1.0570   -1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1891    4.3417   -1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0452    0.5019   -1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9726    1.8426   -1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  2  0
 22 25  1  0
  6 26  1  0
 26 27  2  0
 27  3  1  0
 20 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Methoxybenzenepropanol 1-(2-sulphoglucoside)	Generator
[4,5-Dihydroxy-6-(hydroxymethyl)-2-[3-(4-methoxyphenyl)propoxy]oxan-3-yl]oxidanesulfonate	Generator
[4,5-Dihydroxy-6-(hydroxymethyl)-2-[3-(4-methoxyphenyl)propoxy]oxan-3-yl]oxidanesulphonate	Generator
[4,5-Dihydroxy-6-(hydroxymethyl)-2-[3-(4-methoxyphenyl)propoxy]oxan-3-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₁₆H₂₄O₁₀S

Average Molecular Weight

408.421

Monoisotopic Molecular Weight

408.109017678

IUPAC Name

[4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methoxyphenyl)propoxy]oxan-3-yl]oxidanesulfonic acid

Traditional Name

[4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methoxyphenyl)propoxy]oxan-3-yl]oxidanesulfonic acid

CAS Registry Number

217971-99-8

SMILES

COC1=CC=C(CCCOC2OC(CO)C(O)C(O)C2OS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C16H24O10S/c1-23-11-6-4-10(5-7-11)3-2-8-24-16-15(26-27(20,21)22)14(19)13(18)12(9-17)25-16/h4-7,12-19H,2-3,8-9H2,1H3,(H,20,21,22)

InChI Key

NFHUINPPHVBFGH-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Sulfuric acid ester
Oxane
Alkyl sulfate
Sulfuric acid monoester
Sulfate-ester
Organic sulfuric acid or derivatives
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Ether
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0034757)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034757)

Source

Endogenous

Endogenous (HMDB: HMDB0034757)

Plant

Plant (HMDB: HMDB0034757)

Animal

Animal (HMDB: HMDB0034757)

Exogenous

Food

Food (HMDB: HMDB0034757)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0034757)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034757)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034757)

Lipid metabolism pathway (HMDB: HMDB0034757)

Biochemical process

Lipid transport (HMDB: HMDB0034757)

Role

Biological role

Energy source (HMDB: HMDB0034757)

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	7.96 g/L	ALOGPS
logP	-0.93	ALOGPS
logP	-1.6	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.98 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	91.1 m³·mol⁻¹	ChemAxon
Polarizability	39.7 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	193.661	31661259
DarkChem	[M-H]-	188.524	31661259
DeepCCS	[M+H]+	194.848	30932474
DeepCCS	[M-H]-	191.468	30932474
DeepCCS	[M-2H]-	227.373	30932474
DeepCCS	[M+Na]+	203.663	30932474
AllCCS	[M+H]+	193.7	32859911
AllCCS	[M+H-H2O]+	191.2	32859911
AllCCS	[M+NH4]+	196.1	32859911
AllCCS	[M+Na]+	196.7	32859911
AllCCS	[M-H]-	186.9	32859911
AllCCS	[M+Na-2H]-	187.5	32859911
AllCCS	[M+HCOO]-	188.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Methoxybenzenepropanol 1-(2-sulfoglucoside)	COC1=CC=C(CCCOC2OC(CO)C(O)C(O)C2OS(O)(=O)=O)C=C1	5859.4	Standard polar	33892256
4-Methoxybenzenepropanol 1-(2-sulfoglucoside)	COC1=CC=C(CCCOC2OC(CO)C(O)C(O)C2OS(O)(=O)=O)C=C1	3196.2	Standard non polar	33892256
4-Methoxybenzenepropanol 1-(2-sulfoglucoside)	COC1=CC=C(CCCOC2OC(CO)C(O)C(O)C2OS(O)(=O)=O)C=C1	3339.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Methoxybenzenepropanol 1-(2-sulfoglucoside),1TMS,isomer #1	COC1=CC=C(CCCOC2OC(CO[Si](C)(C)C)C(O)C(O)C2OS(=O)(=O)O)C=C1	3424.1	Semi standard non polar	33892256
4-Methoxybenzenepropanol 1-(2-sulfoglucoside),1TMS,isomer #2	COC1=CC=C(CCCOC2OC(CO)C(O[Si](C)(C)C)C(O)C2OS(=O)(=O)O)C=C1	3367.5	Semi standard non polar	33892256
4-Methoxybenzenepropanol 1-(2-sulfoglucoside),1TMS,isomer #3	COC1=CC=C(CCCOC2OC(CO)C(O)C(O[Si](C)(C)C)C2OS(=O)(=O)O)C=C1	3367.8	Semi standard non polar	33892256
4-Methoxybenzenepropanol 1-(2-sulfoglucoside),1TMS,isomer #4	COC1=CC=C(CCCOC2OC(CO)C(O)C(O)C2OS(=O)(=O)O[Si](C)(C)C)C=C1	3396.3	Semi standard non polar	33892256
4-Methoxybenzenepropanol 1-(2-sulfoglucoside),2TMS,isomer #1	COC1=CC=C(CCCOC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OS(=O)(=O)O)C=C1	3380.0	Semi standard non polar	33892256
4-Methoxybenzenepropanol 1-(2-sulfoglucoside),2TMS,isomer #2	COC1=CC=C(CCCOC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OS(=O)(=O)O)C=C1	3342.2	Semi standard non polar	33892256
4-Methoxybenzenepropanol 1-(2-sulfoglucoside),2TMS,isomer #3	COC1=CC=C(CCCOC2OC(CO[Si](C)(C)C)C(O)C(O)C2OS(=O)(=O)O[Si](C)(C)C)C=C1	3375.8	Semi standard non polar	33892256
4-Methoxybenzenepropanol 1-(2-sulfoglucoside),2TMS,isomer #4	COC1=CC=C(CCCOC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OS(=O)(=O)O)C=C1	3340.3	Semi standard non polar	33892256
4-Methoxybenzenepropanol 1-(2-sulfoglucoside),2TMS,isomer #5	COC1=CC=C(CCCOC2OC(CO)C(O[Si](C)(C)C)C(O)C2OS(=O)(=O)O[Si](C)(C)C)C=C1	3372.4	Semi standard non polar	33892256
4-Methoxybenzenepropanol 1-(2-sulfoglucoside),2TMS,isomer #6	COC1=CC=C(CCCOC2OC(CO)C(O)C(O[Si](C)(C)C)C2OS(=O)(=O)O[Si](C)(C)C)C=C1	3359.5	Semi standard non polar	33892256
4-Methoxybenzenepropanol 1-(2-sulfoglucoside),3TMS,isomer #1	COC1=CC=C(CCCOC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OS(=O)(=O)O)C=C1	3331.4	Semi standard non polar	33892256
4-Methoxybenzenepropanol 1-(2-sulfoglucoside),3TMS,isomer #2	COC1=CC=C(CCCOC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OS(=O)(=O)O[Si](C)(C)C)C=C1	3327.8	Semi standard non polar	33892256
4-Methoxybenzenepropanol 1-(2-sulfoglucoside),3TMS,isomer #3	COC1=CC=C(CCCOC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OS(=O)(=O)O[Si](C)(C)C)C=C1	3292.0	Semi standard non polar	33892256
4-Methoxybenzenepropanol 1-(2-sulfoglucoside),3TMS,isomer #4	COC1=CC=C(CCCOC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OS(=O)(=O)O[Si](C)(C)C)C=C1	3294.8	Semi standard non polar	33892256
4-Methoxybenzenepropanol 1-(2-sulfoglucoside),4TMS,isomer #1	COC1=CC=C(CCCOC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OS(=O)(=O)O[Si](C)(C)C)C=C1	3281.4	Semi standard non polar	33892256
4-Methoxybenzenepropanol 1-(2-sulfoglucoside),4TMS,isomer #1	COC1=CC=C(CCCOC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OS(=O)(=O)O[Si](C)(C)C)C=C1	3546.6	Standard non polar	33892256
4-Methoxybenzenepropanol 1-(2-sulfoglucoside),1TBDMS,isomer #1	COC1=CC=C(CCCOC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OS(=O)(=O)O)C=C1	3673.9	Semi standard non polar	33892256
4-Methoxybenzenepropanol 1-(2-sulfoglucoside),1TBDMS,isomer #2	COC1=CC=C(CCCOC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OS(=O)(=O)O)C=C1	3652.4	Semi standard non polar	33892256
4-Methoxybenzenepropanol 1-(2-sulfoglucoside),1TBDMS,isomer #3	COC1=CC=C(CCCOC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OS(=O)(=O)O)C=C1	3649.0	Semi standard non polar	33892256
4-Methoxybenzenepropanol 1-(2-sulfoglucoside),1TBDMS,isomer #4	COC1=CC=C(CCCOC2OC(CO)C(O)C(O)C2OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	3640.5	Semi standard non polar	33892256
4-Methoxybenzenepropanol 1-(2-sulfoglucoside),2TBDMS,isomer #1	COC1=CC=C(CCCOC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2OS(=O)(=O)O)C=C1	3861.9	Semi standard non polar	33892256
4-Methoxybenzenepropanol 1-(2-sulfoglucoside),2TBDMS,isomer #2	COC1=CC=C(CCCOC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2OS(=O)(=O)O)C=C1	3845.5	Semi standard non polar	33892256
4-Methoxybenzenepropanol 1-(2-sulfoglucoside),2TBDMS,isomer #3	COC1=CC=C(CCCOC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	3838.1	Semi standard non polar	33892256
4-Methoxybenzenepropanol 1-(2-sulfoglucoside),2TBDMS,isomer #4	COC1=CC=C(CCCOC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OS(=O)(=O)O)C=C1	3822.2	Semi standard non polar	33892256
4-Methoxybenzenepropanol 1-(2-sulfoglucoside),2TBDMS,isomer #5	COC1=CC=C(CCCOC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	3823.1	Semi standard non polar	33892256
4-Methoxybenzenepropanol 1-(2-sulfoglucoside),2TBDMS,isomer #6	COC1=CC=C(CCCOC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	3816.4	Semi standard non polar	33892256
4-Methoxybenzenepropanol 1-(2-sulfoglucoside),3TBDMS,isomer #1	COC1=CC=C(CCCOC2OC(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)C2OS(=O)(=O)O)C=C1	4011.1	Semi standard non polar	33892256
4-Methoxybenzenepropanol 1-(2-sulfoglucoside),3TBDMS,isomer #2	COC1=CC=C(CCCOC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	3995.7	Semi standard non polar	33892256
4-Methoxybenzenepropanol 1-(2-sulfoglucoside),3TBDMS,isomer #3	COC1=CC=C(CCCOC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	3972.3	Semi standard non polar	33892256
4-Methoxybenzenepropanol 1-(2-sulfoglucoside),3TBDMS,isomer #4	COC1=CC=C(CCCOC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	3962.6	Semi standard non polar	33892256
4-Methoxybenzenepropanol 1-(2-sulfoglucoside),4TBDMS,isomer #1	COC1=CC=C(CCCOC2OC(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)C2OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	4125.2	Semi standard non polar	33892256
4-Methoxybenzenepropanol 1-(2-sulfoglucoside),4TBDMS,isomer #1	COC1=CC=C(CCCOC2OC(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)C2OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	4568.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methoxybenzenepropanol 1-(2-sulfoglucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0l70-4914000000-f5b007de8882eb19e95c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methoxybenzenepropanol 1-(2-sulfoglucoside) GC-MS (3 TMS) - 70eV, Positive	splash10-0c00-2843139000-c58fd41ed9678dc8899f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methoxybenzenepropanol 1-(2-sulfoglucoside) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methoxybenzenepropanol 1-(2-sulfoglucoside) 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 - 4-Methoxybenzenepropanol 1-(2-sulfoglucoside) 10V, Positive-QTOF	splash10-0a4l-0629600000-e96ebe8676655d4aab8b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzenepropanol 1-(2-sulfoglucoside) 20V, Positive-QTOF	splash10-00kb-1912000000-a4b31765af744bb13542	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzenepropanol 1-(2-sulfoglucoside) 40V, Positive-QTOF	splash10-0002-3900000000-662d214050432ecde337	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzenepropanol 1-(2-sulfoglucoside) 10V, Negative-QTOF	splash10-0a4i-1533900000-e18debb4a0b0adc672a5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzenepropanol 1-(2-sulfoglucoside) 20V, Negative-QTOF	splash10-0a6u-2955000000-fed751b911e581ac369f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzenepropanol 1-(2-sulfoglucoside) 40V, Negative-QTOF	splash10-000f-9830000000-9a4f8649415afa544179	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzenepropanol 1-(2-sulfoglucoside) 10V, Positive-QTOF	splash10-052f-0390700000-27ca15e9e8f1490cecfe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzenepropanol 1-(2-sulfoglucoside) 20V, Positive-QTOF	splash10-0kmv-4901000000-e4ae3120799535999a14	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzenepropanol 1-(2-sulfoglucoside) 40V, Positive-QTOF	splash10-0h70-7902000000-23583d317536b30ae0ac	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzenepropanol 1-(2-sulfoglucoside) 10V, Negative-QTOF	splash10-0a4i-0000900000-e4d39c1f407ff71603e6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzenepropanol 1-(2-sulfoglucoside) 20V, Negative-QTOF	splash10-0a4i-4968700000-855324afb4437c4c448a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzenepropanol 1-(2-sulfoglucoside) 40V, Negative-QTOF	splash10-0a5a-9220200000-149fa5c8dca14c068bb9	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

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

FDB013303

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

74087011

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 4-Methoxybenzenepropanol 1-(2-sulfoglucoside) (HMDB0034757)

MOL for HMDB0034757 (4-Methoxybenzenepropanol 1-(2-sulfoglucoside))

3D MOL for HMDB0034757 (4-Methoxybenzenepropanol 1-(2-sulfoglucoside))

3D SDF for HMDB0034757 (4-Methoxybenzenepropanol 1-(2-sulfoglucoside))

3D-SDF for HMDB0034757 (4-Methoxybenzenepropanol 1-(2-sulfoglucoside))

PDB for HMDB0034757 (4-Methoxybenzenepropanol 1-(2-sulfoglucoside))

3D PDB for HMDB0034757 (4-Methoxybenzenepropanol 1-(2-sulfoglucoside))

SMILES for HMDB0034757 (4-Methoxybenzenepropanol 1-(2-sulfoglucoside))

INCHI for HMDB0034757 (4-Methoxybenzenepropanol 1-(2-sulfoglucoside))

Structure for HMDB0034757 (4-Methoxybenzenepropanol 1-(2-sulfoglucoside))

3D Structure for HMDB0034757 (4-Methoxybenzenepropanol 1-(2-sulfoglucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra