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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:39:34 UTC

Update Date

2022-03-07 02:54:13 UTC

HMDB ID

HMDB0034754

Secondary Accession Numbers

HMDB34754

Metabolite Identification

Common Name

4-Methoxybenzyl O-(2-sulfoglucoside)

Description

4-Methoxybenzyl O-(2-sulfoglucoside) belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. 4-Methoxybenzyl O-(2-sulfoglucoside) has been detected, but not quantified in, herbs and spices. This could make 4-methoxybenzyl O-(2-sulfoglucoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Methoxybenzyl O-(2-sulfoglucoside).

Structure

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

HMDB0034754
     RDKit          3D
4-Methoxybenzyl O-(2-sulfoglucoside)
 45 46  0  0  0  0  0  0  0  0999 V2000
    6.2789   -0.3255    0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2037   -1.2130    0.8041 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472   -0.8163    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.4400   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8191    0.8578   -1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443    0.0120   -1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523    0.4920   -1.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    0.0384   -1.4364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579    0.4315   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9500   -0.7225    0.6532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8360   -1.5710   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646   -2.9758    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782   -3.0607    1.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908   -0.9602    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9986   -1.7845    0.8751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645    0.4063    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4427    0.9109    0.6377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393    1.2685    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056    2.3935    0.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9968    3.8181   -0.1326 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.6859    4.8796    0.6767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    4.3488   -0.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7648    3.5798   -1.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8248   -1.2550   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9726   -1.6778   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0569   -0.6989    1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8764    0.6537    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7541   -0.1755   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7707    1.1681   -0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7974    1.8619   -1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5939    0.1315   -3.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235    1.6011   -1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360    1.0203    0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5539   -1.6429   -1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887   -3.2925    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3380   -3.6457   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257   -3.8223    1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686   -0.8810   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8106   -1.4929    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.2826    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6673    1.3494   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916    1.4515   -1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220    3.2344   -2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186   -1.9638   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686   -2.6540    0.4013 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
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
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 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
  6 24  1  0
 24 25  2  0
 25  3  1  0
 18  9  1  0
  1 26  1  0
  1 27  1  0
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  4 29  1  0
  5 30  1  0
  7 31  1  0
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  9 33  1  0
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 23 43  1  0
 24 44  1  0
 25 45  1  0
M  END


  Mrv0541 05061308032D          

 25 26  0  0  0  0            999 V2000
    0.7145    6.1875    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
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    1.4289    3.3000    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   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
    2.4454    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 21  1  1  0  0  0  0
 21  9  1  0  0  0  0
 22  7  1  0  0  0  0
 22 14  1  0  0  0  0
 23 10  1  0  0  0  0
 23 14  1  0  0  0  0
 24 13  1  0  0  0  0
 25 18  1  0  0  0  0
 25 19  2  0  0  0  0
 25 20  2  0  0  0  0
 25 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034754

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(COC2OC(CO)C(O)C(O)C2OS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O10S/c1-21-9-4-2-8(3-5-9)7-22-14-13(24-25(18,19)20)12(17)11(16)10(6-15)23-14/h2-5,10-17H,6-7H2,1H3,(H,18,19,20)

> <INCHI_KEY>
LILHPDXFNPJEJC-UHFFFAOYSA-N

> <FORMULA>
C14H20O10S

> <MOLECULAR_WEIGHT>
380.368

> <EXACT_MASS>
380.07771755

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
35.66472323858083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.15

> <JCHEM_LOGP>
-2.394470227653353

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.68985724463948

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8253581783012844

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810852130582104

> <JCHEM_POLAR_SURFACE_AREA>
151.98

> <JCHEM_REFRACTIVITY>
81.7422

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034754
     RDKit          3D
4-Methoxybenzyl O-(2-sulfoglucoside)
 45 46  0  0  0  0  0  0  0  0999 V2000
    6.2789   -0.3255    0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2037   -1.2130    0.8041 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472   -0.8163    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.4400   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8191    0.8578   -1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443    0.0120   -1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523    0.4920   -1.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    0.0384   -1.4364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579    0.4315   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9500   -0.7225    0.6532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8360   -1.5710   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646   -2.9758    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782   -3.0607    1.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908   -0.9602    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9986   -1.7845    0.8751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645    0.4063    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4427    0.9109    0.6377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393    1.2685    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056    2.3935    0.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9968    3.8181   -0.1326 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.6859    4.8796    0.6767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    4.3488   -0.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7648    3.5798   -1.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8248   -1.2550   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9726   -1.6778   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0569   -0.6989    1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8764    0.6537    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7541   -0.1755   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7707    1.1681   -0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7974    1.8619   -1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5939    0.1315   -3.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235    1.6011   -1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360    1.0203    0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5539   -1.6429   -1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887   -3.2925    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3380   -3.6457   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257   -3.8223    1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686   -0.8810   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8106   -1.4929    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.2826    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6673    1.3494   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916    1.4515   -1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220    3.2344   -2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186   -1.9638   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686   -2.6540    0.4013 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
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
  6 24  1  0
 24 25  2  0
 25  3  1  0
 18  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  7 32  1  0
  9 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   6.930   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       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.565   0.206   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.105   2.874   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   25  S   UNK     0       5.335   1.540   0.000  0.00  0.00           S+0
CONECT    1   21                                                            
CONECT    2    4    8                                                       
CONECT    3    5    8                                                       
CONECT    4    2    9                                                       
CONECT    5    3    9                                                       
CONECT    6   10   15                                                       
CONECT    7    8   22                                                       
CONECT    8    2    3    7                                                  
CONECT    9    4    5   21                                                  
CONECT   10    6   11   23                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   24                                                  
CONECT   14   13   22   23                                                  
CONECT   15    6                                                            
CONECT   16   11                                                            
CONECT   17   12                                                            
CONECT   18   25                                                            
CONECT   19   25                                                            
CONECT   20   25                                                            
CONECT   21    1    9                                                       
CONECT   22    7   14                                                       
CONECT   23   10   14                                                       
CONECT   24   13   25                                                       
CONECT   25   18   19   20   24                                             
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0034754
HETATM    1  C1  UNL     1       6.279  -0.325   0.944  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.204  -1.213   0.804  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.047  -0.816   0.130  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.963   0.440  -0.394  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.819   0.858  -1.071  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.744   0.012  -1.227  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.552   0.492  -1.953  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.650   0.038  -1.436  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.858   0.432  -0.115  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.950  -0.722   0.653  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.836  -1.571  -0.018  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.765  -2.976   0.523  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.078  -3.061   1.859  1.00  0.00           O  
HETATM   14  C10 UNL     1      -3.191  -0.960   0.057  1.00  0.00           C  
HETATM   15  O5  UNL     1      -3.999  -1.785   0.875  1.00  0.00           O  
HETATM   16  C11 UNL     1      -3.165   0.406   0.711  1.00  0.00           C  
HETATM   17  O6  UNL     1      -4.443   0.911   0.638  1.00  0.00           O  
HETATM   18  C12 UNL     1      -2.139   1.268   0.010  1.00  0.00           C  
HETATM   19  O7  UNL     1      -1.806   2.394   0.707  1.00  0.00           O  
HETATM   20  S1  UNL     1      -1.997   3.818  -0.133  1.00  0.00           S  
HETATM   21  O8  UNL     1      -2.686   4.880   0.677  1.00  0.00           O  
HETATM   22  O9  UNL     1      -0.622   4.349  -0.442  1.00  0.00           O  
HETATM   23  O10 UNL     1      -2.765   3.580  -1.611  1.00  0.00           O  
HETATM   24  C13 UNL     1       1.825  -1.255  -0.700  1.00  0.00           C  
HETATM   25  C14 UNL     1       2.973  -1.678  -0.020  1.00  0.00           C  
HETATM   26  H1  UNL     1       7.057  -0.699   1.629  1.00  0.00           H  
HETATM   27  H2  UNL     1       5.876   0.654   1.321  1.00  0.00           H  
HETATM   28  H3  UNL     1       6.754  -0.175  -0.045  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.771   1.168  -0.313  1.00  0.00           H  
HETATM   30  H5  UNL     1       2.797   1.862  -1.469  1.00  0.00           H  
HETATM   31  H6  UNL     1       0.594   0.132  -3.008  1.00  0.00           H  
HETATM   32  H7  UNL     1       0.524   1.601  -1.905  1.00  0.00           H  
HETATM   33  H8  UNL     1       0.036   1.020   0.174  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.554  -1.643  -1.109  1.00  0.00           H  
HETATM   35  H10 UNL     1      -0.689  -3.292   0.420  1.00  0.00           H  
HETATM   36  H11 UNL     1      -2.338  -3.646  -0.126  1.00  0.00           H  
HETATM   37  H12 UNL     1      -2.726  -3.822   1.959  1.00  0.00           H  
HETATM   38  H13 UNL     1      -3.669  -0.881  -0.948  1.00  0.00           H  
HETATM   39  H14 UNL     1      -3.811  -1.493   1.803  1.00  0.00           H  
HETATM   40  H15 UNL     1      -2.887   0.283   1.790  1.00  0.00           H  
HETATM   41  H16 UNL     1      -4.667   1.349  -0.210  1.00  0.00           H  
HETATM   42  H17 UNL     1      -2.492   1.452  -1.017  1.00  0.00           H  
HETATM   43  H18 UNL     1      -2.122   3.234  -2.285  1.00  0.00           H  
HETATM   44  H19 UNL     1       1.019  -1.964  -0.791  1.00  0.00           H  
HETATM   45  H20 UNL     1       3.069  -2.654   0.401  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   29
CONECT    5    6    6   30
CONECT    6    7   24
CONECT    7    8   31   32
CONECT    8    9
CONECT    9   10   18   33
CONECT   10   11
CONECT   11   12   14   34
CONECT   12   13   35   36
CONECT   13   37
CONECT   14   15   16   38
CONECT   15   39
CONECT   16   17   18   40
CONECT   17   41
CONECT   18   19   42
CONECT   19   20
CONECT   20   21   21   22   22
CONECT   20   23
CONECT   23   43
CONECT   24   25   25   44
CONECT   25   45
END

HMDB0034754
     RDKit          3D
4-Methoxybenzyl O-(2-sulfoglucoside)
 45 46  0  0  0  0  0  0  0  0999 V2000
    6.2789   -0.3255    0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2037   -1.2130    0.8041 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472   -0.8163    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.4400   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8191    0.8578   -1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443    0.0120   -1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523    0.4920   -1.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    0.0384   -1.4364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579    0.4315   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9500   -0.7225    0.6532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8360   -1.5710   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646   -2.9758    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782   -3.0607    1.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908   -0.9602    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9986   -1.7845    0.8751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645    0.4063    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4427    0.9109    0.6377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393    1.2685    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056    2.3935    0.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9968    3.8181   -0.1326 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.6859    4.8796    0.6767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    4.3488   -0.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7648    3.5798   -1.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8248   -1.2550   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9726   -1.6778   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0569   -0.6989    1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8764    0.6537    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7541   -0.1755   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7707    1.1681   -0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7974    1.8619   -1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5939    0.1315   -3.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235    1.6011   -1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360    1.0203    0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5539   -1.6429   -1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887   -3.2925    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3380   -3.6457   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257   -3.8223    1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686   -0.8810   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8106   -1.4929    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.2826    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6673    1.3494   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916    1.4515   -1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220    3.2344   -2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186   -1.9638   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686   -2.6540    0.4013 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
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
  6 24  1  0
 24 25  2  0
 25  3  1  0
 18  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  7 32  1  0
  9 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

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

Chemical Formula

C₁₄H₂₀O₁₀S

Average Molecular Weight

380.368

Monoisotopic Molecular Weight

380.07771755

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=CC=C(COC2OC(CO)C(O)C(O)C2OS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C14H20O10S/c1-21-9-4-2-8(3-5-9)7-22-14-13(24-25(18,19)20)12(17)11(16)10(6-15)23-14/h2-5,10-17H,6-7H2,1H3,(H,18,19,20)

InChI Key

LILHPDXFNPJEJC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Oxane
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Monosaccharide
Benzenoid
Organic sulfuric acid or derivatives
Secondary alcohol
Acetal
Oxacycle
Ether
Organoheterocyclic compound
Alcohol
Organic oxide
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

Extracellular (HMDB: HMDB0034754)
Cytoplasm (HMDB: HMDB0034754)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034754)

Source

Exogenous

Food

Food (HMDB: HMDB0034754)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0034754)

Not Available

Nutrient (HMDB: HMDB0034754)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	149 - 151 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	12.4 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-2.4	ChemAxon
logS	-1.5	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	7	ChemAxon
Refractivity	81.74 m³·mol⁻¹	ChemAxon
Polarizability	35.66 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]+	188.914	31661259
DarkChem	[M-H]-	180.792	31661259
DeepCCS	[M+H]+	187.833	30932474
DeepCCS	[M-H]-	184.49	30932474
DeepCCS	[M-2H]-	220.358	30932474
DeepCCS	[M+Na]+	196.648	30932474
AllCCS	[M+H]+	186.1	32859911
AllCCS	[M+H-H2O]+	183.4	32859911
AllCCS	[M+NH4]+	188.7	32859911
AllCCS	[M+Na]+	189.4	32859911
AllCCS	[M-H]-	179.2	32859911
AllCCS	[M+Na-2H]-	179.4	32859911
AllCCS	[M+HCOO]-	179.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Methoxybenzyl O-(2-sulfoglucoside)	COC1=CC=C(COC2OC(CO)C(O)C(O)C2OS(O)(=O)=O)C=C1	5702.0	Standard polar	33892256
4-Methoxybenzyl O-(2-sulfoglucoside)	COC1=CC=C(COC2OC(CO)C(O)C(O)C2OS(O)(=O)=O)C=C1	3025.4	Standard non polar	33892256
4-Methoxybenzyl O-(2-sulfoglucoside)	COC1=CC=C(COC2OC(CO)C(O)C(O)C2OS(O)(=O)=O)C=C1	3162.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Methoxybenzyl O-(2-sulfoglucoside),1TMS,isomer #1	COC1=CC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2OS(=O)(=O)O)C=C1	3203.3	Semi standard non polar	33892256
4-Methoxybenzyl O-(2-sulfoglucoside),1TMS,isomer #2	COC1=CC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2OS(=O)(=O)O)C=C1	3159.1	Semi standard non polar	33892256
4-Methoxybenzyl O-(2-sulfoglucoside),1TMS,isomer #3	COC1=CC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2OS(=O)(=O)O)C=C1	3155.3	Semi standard non polar	33892256
4-Methoxybenzyl O-(2-sulfoglucoside),1TMS,isomer #4	COC1=CC=C(COC2OC(CO)C(O)C(O)C2OS(=O)(=O)O[Si](C)(C)C)C=C1	3191.0	Semi standard non polar	33892256
4-Methoxybenzyl O-(2-sulfoglucoside),2TMS,isomer #1	COC1=CC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OS(=O)(=O)O)C=C1	3177.5	Semi standard non polar	33892256
4-Methoxybenzyl O-(2-sulfoglucoside),2TMS,isomer #2	COC1=CC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OS(=O)(=O)O)C=C1	3138.1	Semi standard non polar	33892256
4-Methoxybenzyl O-(2-sulfoglucoside),2TMS,isomer #3	COC1=CC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2OS(=O)(=O)O[Si](C)(C)C)C=C1	3162.1	Semi standard non polar	33892256
4-Methoxybenzyl O-(2-sulfoglucoside),2TMS,isomer #4	COC1=CC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OS(=O)(=O)O)C=C1	3138.1	Semi standard non polar	33892256
4-Methoxybenzyl O-(2-sulfoglucoside),2TMS,isomer #5	COC1=CC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2OS(=O)(=O)O[Si](C)(C)C)C=C1	3162.5	Semi standard non polar	33892256
4-Methoxybenzyl O-(2-sulfoglucoside),2TMS,isomer #6	COC1=CC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2OS(=O)(=O)O[Si](C)(C)C)C=C1	3149.6	Semi standard non polar	33892256
4-Methoxybenzyl O-(2-sulfoglucoside),3TMS,isomer #1	COC1=CC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OS(=O)(=O)O)C=C1	3134.2	Semi standard non polar	33892256
4-Methoxybenzyl O-(2-sulfoglucoside),3TMS,isomer #2	COC1=CC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OS(=O)(=O)O[Si](C)(C)C)C=C1	3126.5	Semi standard non polar	33892256
4-Methoxybenzyl O-(2-sulfoglucoside),3TMS,isomer #3	COC1=CC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OS(=O)(=O)O[Si](C)(C)C)C=C1	3084.9	Semi standard non polar	33892256
4-Methoxybenzyl O-(2-sulfoglucoside),3TMS,isomer #4	COC1=CC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OS(=O)(=O)O[Si](C)(C)C)C=C1	3087.1	Semi standard non polar	33892256
4-Methoxybenzyl O-(2-sulfoglucoside),4TMS,isomer #1	COC1=CC=C(COC2OC(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	3080.8	Semi standard non polar	33892256
4-Methoxybenzyl O-(2-sulfoglucoside),4TMS,isomer #1	COC1=CC=C(COC2OC(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	3339.2	Standard non polar	33892256
4-Methoxybenzyl O-(2-sulfoglucoside),1TBDMS,isomer #1	COC1=CC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OS(=O)(=O)O)C=C1	3464.4	Semi standard non polar	33892256
4-Methoxybenzyl O-(2-sulfoglucoside),1TBDMS,isomer #2	COC1=CC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OS(=O)(=O)O)C=C1	3440.2	Semi standard non polar	33892256
4-Methoxybenzyl O-(2-sulfoglucoside),1TBDMS,isomer #3	COC1=CC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OS(=O)(=O)O)C=C1	3438.0	Semi standard non polar	33892256
4-Methoxybenzyl O-(2-sulfoglucoside),1TBDMS,isomer #4	COC1=CC=C(COC2OC(CO)C(O)C(O)C2OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	3437.0	Semi standard non polar	33892256
4-Methoxybenzyl O-(2-sulfoglucoside),2TBDMS,isomer #1	COC1=CC=C(COC2OC(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	3640.0	Semi standard non polar	33892256
4-Methoxybenzyl O-(2-sulfoglucoside),2TBDMS,isomer #2	COC1=CC=C(COC2OC(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	3626.6	Semi standard non polar	33892256
4-Methoxybenzyl O-(2-sulfoglucoside),2TBDMS,isomer #3	COC1=CC=C(COC2OC(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	3618.0	Semi standard non polar	33892256
4-Methoxybenzyl O-(2-sulfoglucoside),2TBDMS,isomer #4	COC1=CC=C(COC2OC(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	3605.1	Semi standard non polar	33892256
4-Methoxybenzyl O-(2-sulfoglucoside),2TBDMS,isomer #5	COC1=CC=C(COC2OC(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	3610.4	Semi standard non polar	33892256
4-Methoxybenzyl O-(2-sulfoglucoside),2TBDMS,isomer #6	COC1=CC=C(COC2OC(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	3608.7	Semi standard non polar	33892256
4-Methoxybenzyl O-(2-sulfoglucoside),3TBDMS,isomer #1	COC1=CC=C(COC2OC(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	3817.5	Semi standard non polar	33892256
4-Methoxybenzyl O-(2-sulfoglucoside),3TBDMS,isomer #2	COC1=CC=C(COC2OC(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	3794.4	Semi standard non polar	33892256
4-Methoxybenzyl O-(2-sulfoglucoside),3TBDMS,isomer #3	COC1=CC=C(COC2OC(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	3773.9	Semi standard non polar	33892256
4-Methoxybenzyl O-(2-sulfoglucoside),3TBDMS,isomer #4	COC1=CC=C(COC2OC(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	3761.5	Semi standard non polar	33892256
4-Methoxybenzyl O-(2-sulfoglucoside),4TBDMS,isomer #1	COC1=CC=C(COC2OC(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	3940.3	Semi standard non polar	33892256
4-Methoxybenzyl O-(2-sulfoglucoside),4TBDMS,isomer #1	COC1=CC=C(COC2OC(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	4379.9	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-Methoxybenzyl O-(2-sulfoglucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-074i-9665000000-89795debde6a4774881e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methoxybenzyl O-(2-sulfoglucoside) GC-MS (3 TMS) - 70eV, Positive	splash10-001i-2221290000-1004bf968d005b85cee6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methoxybenzyl O-(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-Methoxybenzyl O-(2-sulfoglucoside) 10V, Positive-QTOF	splash10-001i-0259000000-ca842870b96fa6b45366	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl O-(2-sulfoglucoside) 20V, Positive-QTOF	splash10-000i-1942000000-60dbbf8694e39b43245c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl O-(2-sulfoglucoside) 40V, Positive-QTOF	splash10-0fdx-4910000000-55e54ba87abb7902b302	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl O-(2-sulfoglucoside) 10V, Negative-QTOF	splash10-004i-1329000000-7d96fca1c095b43505f9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl O-(2-sulfoglucoside) 20V, Negative-QTOF	splash10-01pt-3893000000-c3d017875e69dc769605	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl O-(2-sulfoglucoside) 40V, Negative-QTOF	splash10-0076-8920000000-cea13f644bce864c9f13	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl O-(2-sulfoglucoside) 10V, Negative-QTOF	splash10-0006-0090000000-1f2650c523c91296b2c7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl O-(2-sulfoglucoside) 20V, Negative-QTOF	splash10-0006-2591000000-86355fcd4ab09b5896f8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl O-(2-sulfoglucoside) 40V, Negative-QTOF	splash10-00ai-9423000000-9e27d40101a582375ad0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl O-(2-sulfoglucoside) 10V, Positive-QTOF	splash10-001i-0209000000-de10cd37c8e1737e1e45	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl O-(2-sulfoglucoside) 20V, Positive-QTOF	splash10-00di-4901000000-955805f38d97488eeea6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl O-(2-sulfoglucoside) 40V, Positive-QTOF	splash10-00b9-9400000000-c27e8a8783433d715385	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013300

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

74083239

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 4-Methoxybenzyl O-(2-sulfoglucoside) (HMDB0034754)

MOL for HMDB0034754 (4-Methoxybenzyl O-(2-sulfoglucoside))

3D MOL for HMDB0034754 (4-Methoxybenzyl O-(2-sulfoglucoside))

3D SDF for HMDB0034754 (4-Methoxybenzyl O-(2-sulfoglucoside))

3D-SDF for HMDB0034754 (4-Methoxybenzyl O-(2-sulfoglucoside))

PDB for HMDB0034754 (4-Methoxybenzyl O-(2-sulfoglucoside))

3D PDB for HMDB0034754 (4-Methoxybenzyl O-(2-sulfoglucoside))

SMILES for HMDB0034754 (4-Methoxybenzyl O-(2-sulfoglucoside))

INCHI for HMDB0034754 (4-Methoxybenzyl O-(2-sulfoglucoside))

Structure for HMDB0034754 (4-Methoxybenzyl O-(2-sulfoglucoside))

3D Structure for HMDB0034754 (4-Methoxybenzyl O-(2-sulfoglucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra