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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:56:36 UTC

Update Date

2022-03-07 02:56:57 UTC

HMDB ID

HMDB0041271

Secondary Accession Numbers

HMDB41271

Metabolite Identification

Common Name

Salicylic acid beta-D-glucoside

Description

Salicylic acid beta-D-glucoside, also known as salicylate b-D-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. Salicylic acid beta-D-glucoside has been detected, but not quantified in, several different foods, such as orange bell peppers (Capsicum annuum), red bell peppers (Capsicum annuum), italian sweet red peppers (Capsicum annuum), yellow bell peppers (Capsicum annuum), and green bell peppers (Capsicum annuum). This could make salicylic acid beta-D-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Salicylic acid beta-D-glucoside.

Structure

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

HMDB0041271
     RDKit          3D
Salicylic acid beta-D-glucoside
 37 38  0  0  0  0  0  0  0  0999 V2000
    4.2429   -2.6822   -0.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2062   -1.9951   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734   -2.5912   -0.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2935   -0.5666   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298    0.0360    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    1.3942    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    2.1417    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621    1.5185    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1257    0.1738    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304   -0.4933    0.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198    0.0741    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0585   -0.2529   -0.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1928    0.5565   -0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441    0.4148   -2.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875    0.8543   -3.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290    0.0783    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -0.9861   -0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757   -0.2670    1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769    0.7820    2.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0220   -0.6198    1.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8471   -1.9910    1.1517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551   -3.5056    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4186   -0.5737   -0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6250    1.8582    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750    3.2063    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621    2.1080    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604    1.1405    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9442    1.6219   -0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950   -0.6799   -2.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809    0.9855   -2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474    1.2938   -3.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8688    0.8979    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3207   -1.5153    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048   -1.1301    1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2774    1.5915    1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668   -0.3587    2.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564   -2.5192    1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  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
  9  4  1  0
 20 11  1  0
  3 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
M  END

  Mrv0541 05061312322D          

 21 22  0  0  0  0            999 V2000
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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    7.0125    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    3.7125    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
    3.5724    3.7125    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    7.4250    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
    3.5724    4.5375    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
    2.1434    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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14  5  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 19 12  1  0  0  0  0
 20  7  1  0  0  0  0
 20 13  1  0  0  0  0
 21  8  1  0  0  0  0
 21 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041271

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC=CC=C2C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)

> <INCHI_KEY>
TZPBMNKOLMSJPF-UHFFFAOYSA-N

> <FORMULA>
C13H16O8

> <MOLECULAR_WEIGHT>
300.2613

> <EXACT_MASS>
300.084517488

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
27.939836559099238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-0.9408046909999996

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.200150696203181

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.651004078126808

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923462669896

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
67.43950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041271
     RDKit          3D
Salicylic acid beta-D-glucoside
 37 38  0  0  0  0  0  0  0  0999 V2000
    4.2429   -2.6822   -0.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2062   -1.9951   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734   -2.5912   -0.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2935   -0.5666   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298    0.0360    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    1.3942    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    2.1417    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621    1.5185    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1257    0.1738    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304   -0.4933    0.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198    0.0741    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0585   -0.2529   -0.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1928    0.5565   -0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441    0.4148   -2.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875    0.8543   -3.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290    0.0783    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -0.9861   -0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757   -0.2670    1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769    0.7820    2.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0220   -0.6198    1.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8471   -1.9910    1.1517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551   -3.5056    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4186   -0.5737   -0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6250    1.8582    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750    3.2063    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621    2.1080    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604    1.1405    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9442    1.6219   -0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950   -0.6799   -2.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809    0.9855   -2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474    1.2938   -3.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8688    0.8979    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3207   -1.5153    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048   -1.1301    1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2774    1.5915    1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668   -0.3587    2.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564   -2.5192    1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  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
  9  4  1  0
 20 11  1  0
  3 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  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   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.001   8.470   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
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    6                                                       
CONECT    4    2    7                                                       
CONECT    5    8   14                                                       
CONECT    6    3    7   12                                                  
CONECT    7    4    6   20                                                  
CONECT    8    5    9   21                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   13   17                                                  
CONECT   12    6   18   19                                                  
CONECT   13   11   20   21                                                  
CONECT   14    5                                                            
CONECT   15    9                                                            
CONECT   16   10                                                            
CONECT   17   11                                                            
CONECT   18   12                                                            
CONECT   19   12                                                            
CONECT   20    7   13                                                       
CONECT   21    8   13                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0041271
HETATM    1  O1  UNL     1       4.243  -2.682  -0.440  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.206  -1.995  -0.285  1.00  0.00           C  
HETATM    3  O2  UNL     1       1.973  -2.591  -0.353  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.293  -0.567  -0.031  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.530   0.036   0.038  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.649   1.394   0.278  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.511   2.142   0.448  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.262   1.518   0.375  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.126   0.174   0.138  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.930  -0.493   0.056  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.320   0.074   0.196  1.00  0.00           C  
HETATM   12  O4  UNL     1      -1.059  -0.253  -0.948  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.193   0.557  -0.917  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.844   0.415  -2.297  1.00  0.00           C  
HETATM   15  O5  UNL     1      -1.888   0.854  -3.214  1.00  0.00           O  
HETATM   16  C11 UNL     1      -3.129   0.078   0.155  1.00  0.00           C  
HETATM   17  O6  UNL     1      -3.884  -0.986  -0.384  1.00  0.00           O  
HETATM   18  C12 UNL     1      -2.476  -0.267   1.435  1.00  0.00           C  
HETATM   19  O7  UNL     1      -2.577   0.782   2.378  1.00  0.00           O  
HETATM   20  C13 UNL     1      -1.022  -0.620   1.343  1.00  0.00           C  
HETATM   21  O8  UNL     1      -0.847  -1.991   1.152  1.00  0.00           O  
HETATM   22  H1  UNL     1       1.855  -3.506   0.108  1.00  0.00           H  
HETATM   23  H2  UNL     1       5.419  -0.574  -0.099  1.00  0.00           H  
HETATM   24  H3  UNL     1       5.625   1.858   0.331  1.00  0.00           H  
HETATM   25  H4  UNL     1       3.575   3.206   0.636  1.00  0.00           H  
HETATM   26  H5  UNL     1       1.362   2.108   0.509  1.00  0.00           H  
HETATM   27  H6  UNL     1      -0.360   1.140   0.389  1.00  0.00           H  
HETATM   28  H7  UNL     1      -1.944   1.622  -0.795  1.00  0.00           H  
HETATM   29  H8  UNL     1      -2.995  -0.680  -2.523  1.00  0.00           H  
HETATM   30  H9  UNL     1      -3.781   0.985  -2.370  1.00  0.00           H  
HETATM   31  H10 UNL     1      -2.347   1.294  -3.971  1.00  0.00           H  
HETATM   32  H11 UNL     1      -3.869   0.898   0.337  1.00  0.00           H  
HETATM   33  H12 UNL     1      -4.321  -1.515   0.330  1.00  0.00           H  
HETATM   34  H13 UNL     1      -3.005  -1.130   1.891  1.00  0.00           H  
HETATM   35  H14 UNL     1      -2.277   1.591   1.881  1.00  0.00           H  
HETATM   36  H15 UNL     1      -0.467  -0.359   2.268  1.00  0.00           H  
HETATM   37  H16 UNL     1      -0.956  -2.519   1.958  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   22
CONECT    4    5    5    9
CONECT    5    6   23
CONECT    6    7    7   24
CONECT    7    8   25
CONECT    8    9    9   26
CONECT    9   10
CONECT   10   11
CONECT   11   12   20   27
CONECT   12   13
CONECT   13   14   16   28
CONECT   14   15   29   30
CONECT   15   31
CONECT   16   17   18   32
CONECT   17   33
CONECT   18   19   20   34
CONECT   19   35
CONECT   20   21   36
CONECT   21   37
END

HMDB0041271
     RDKit          3D
Salicylic acid beta-D-glucoside
 37 38  0  0  0  0  0  0  0  0999 V2000
    4.2429   -2.6822   -0.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2062   -1.9951   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734   -2.5912   -0.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2935   -0.5666   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298    0.0360    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    1.3942    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    2.1417    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621    1.5185    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1257    0.1738    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304   -0.4933    0.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198    0.0741    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0585   -0.2529   -0.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1928    0.5565   -0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441    0.4148   -2.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875    0.8543   -3.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290    0.0783    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -0.9861   -0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757   -0.2670    1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769    0.7820    2.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0220   -0.6198    1.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8471   -1.9910    1.1517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551   -3.5056    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4186   -0.5737   -0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6250    1.8582    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750    3.2063    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621    2.1080    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604    1.1405    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9442    1.6219   -0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950   -0.6799   -2.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809    0.9855   -2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474    1.2938   -3.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8688    0.8979    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3207   -1.5153    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048   -1.1301    1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2774    1.5915    1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668   -0.3587    2.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564   -2.5192    1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  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
  9  4  1  0
 20 11  1  0
  3 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Salicylate b-D-glucoside	Generator
Salicylate beta-D-glucoside	Generator
Salicylate β-D-glucoside	Generator
Salicylic acid b-D-glucoside	Generator
Salicylic acid β-D-glucoside	Generator
2-(beta-D-Glucopyranosyloxy)-benzoic acid	HMDB
Salicylic acid beta-glucoside	HMDB
Salicylic acid glucoside	HMDB
2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate	Generator
Salicylate glucoside	Generator

Chemical Formula

C₁₃H₁₆O₈

Average Molecular Weight

300.2613

Monoisotopic Molecular Weight

300.084517488

IUPAC Name

2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

Traditional Name

2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

CAS Registry Number

10366-91-3

SMILES

OCC1OC(OC2=CC=CC=C2C(O)=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)

InChI Key

TZPBMNKOLMSJPF-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
Hexose monosaccharide
O-glycosyl compound
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Benzoyl
Phenol ether
Sugar acid
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Acetal
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Disposition

Biological location

Cellular substructure

Inner mitochondrial membrane (PMID: 31315173)

Source

Endogenous

Endogenous (HMDB: HMDB0327023)

Process

Naturally occurring process

Biological process

Cellular process

Apoptosis (PMID: 19368971)

Biochemical process

Proton trap for oxidative phosphorylation (PMID: 12297275)

Role

Biological role

Stabilizing agent

Stabilizing cytochrome oxidase (PMID: 10413476)
Proton trap for oxidative phosphorylation (PMID: 12297275)
Stabilizing mitochondrial structure (PMID: 10413476;)

Molecular messenger

Apoptosis (PMID: 19368971)

Transporter

Cholesterol translocation (PMID: 11111099)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	162 - 165 °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	20.6 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-0.94	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.65	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	67.44 m³·mol⁻¹	ChemAxon
Polarizability	27.94 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]+	168.942	31661259
DarkChem	[M-H]-	165.345	31661259
DeepCCS	[M+H]+	160.778	30932474
DeepCCS	[M-H]-	158.42	30932474
DeepCCS	[M-2H]-	191.305	30932474
DeepCCS	[M+Na]+	166.871	30932474
AllCCS	[M+H]+	169.1	32859911
AllCCS	[M+H-H2O]+	165.7	32859911
AllCCS	[M+NH4]+	172.2	32859911
AllCCS	[M+Na]+	173.1	32859911
AllCCS	[M-H]-	164.7	32859911
AllCCS	[M+Na-2H]-	164.5	32859911
AllCCS	[M+HCOO]-	164.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Salicylic acid beta-D-glucoside	OCC1OC(OC2=CC=CC=C2C(O)=O)C(O)C(O)C1O	3805.9	Standard polar	33892256
Salicylic acid beta-D-glucoside	OCC1OC(OC2=CC=CC=C2C(O)=O)C(O)C(O)C1O	2839.2	Standard non polar	33892256
Salicylic acid beta-D-glucoside	OCC1OC(OC2=CC=CC=C2C(O)=O)C(O)C(O)C1O	2679.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Salicylic acid beta-D-glucoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2C(=O)O)C(O)C(O)C1O	2698.2	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,1TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=CC=C1OC1OC(CO)C(O)C(O)C1O	2665.1	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,1TMS,isomer #3	C[Si](C)(C)OC1C(OC2=CC=CC=C2C(=O)O)OC(CO)C(O)C1O	2673.0	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,1TMS,isomer #4	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=CC=C2C(=O)O)C1O	2660.9	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,1TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC=C2C(=O)O)C(O)C1O	2682.4	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2C(=O)O[Si](C)(C)C)C(O)C(O)C1O	2618.2	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,2TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC=C2C(=O)O)C(O)C1O[Si](C)(C)C	2652.2	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2C(=O)O)C(O[Si](C)(C)C)C(O)C1O	2667.5	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2C(=O)O)C(O)C(O[Si](C)(C)C)C1O	2665.2	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2C(=O)O)C(O)C(O)C1O[Si](C)(C)C	2667.5	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,2TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CC=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2616.8	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,2TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2609.0	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,2TMS,isomer #7	C[Si](C)(C)OC(=O)C1=CC=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2615.5	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,2TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC=C2C(=O)O)C(O[Si](C)(C)C)C1O	2648.5	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,2TMS,isomer #9	C[Si](C)(C)OC1C(OC2=CC=CC=C2C(=O)O)OC(CO)C(O)C1O[Si](C)(C)C	2667.3	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2600.8	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,3TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC=C2C(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2675.2	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2579.7	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2C(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2596.6	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2676.8	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2700.0	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2671.4	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,3TMS,isomer #7	C[Si](C)(C)OC(=O)C1=CC=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2570.2	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,3TMS,isomer #8	C[Si](C)(C)OC(=O)C1=CC=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2595.3	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,3TMS,isomer #9	C[Si](C)(C)OC(=O)C1=CC=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2588.9	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2604.0	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2640.8	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2599.3	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2711.1	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,4TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CC=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2582.9	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2654.4	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2C(=O)O)C(O)C(O)C1O	2944.8	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1OC1OC(CO)C(O)C(O)C1O	2920.1	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC=C2C(=O)O)OC(CO)C(O)C1O	2959.1	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=CC=C2C(=O)O)C1O	2956.9	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC=C2C(=O)O)C(O)C1O	2959.0	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3094.1	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC=C2C(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	3133.4	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3123.7	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3135.2	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3124.9	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3112.2	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3106.3	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3115.6	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC=C2C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	3131.2	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC=C2C(=O)O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3153.3	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3286.1	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC=C2C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3310.4	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3290.1	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3290.6	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3317.2	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3331.2	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3311.2	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3296.7	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3304.3	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3307.2	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3491.2	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3521.8	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3492.8	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3518.3	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3471.9	Semi standard non polar	33892256
Salicylic acid beta-D-glucoside,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3686.9	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 - Salicylic acid beta-D-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-7790000000-6ab8b708aa93b503b035	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salicylic acid beta-D-glucoside GC-MS (5 TMS) - 70eV, Positive	splash10-0002-2121249000-3bfa21c8242107cd35a6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salicylic acid beta-D-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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Salicylic acid beta-D-glucoside 6V, Negative-QTOF	splash10-000i-0900000000-748dd564d52d94fb7585	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salicylic acid beta-D-glucoside 10V, Positive-QTOF	splash10-0f80-0973000000-19e5f80695e615c15b41	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salicylic acid beta-D-glucoside 20V, Positive-QTOF	splash10-00dr-0910000000-2ee48cb5b34e34928519	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salicylic acid beta-D-glucoside 40V, Positive-QTOF	splash10-00dr-5900000000-f163323a2949033e1ac4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salicylic acid beta-D-glucoside 10V, Negative-QTOF	splash10-000b-0590000000-64f813391d830a9564ba	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salicylic acid beta-D-glucoside 20V, Negative-QTOF	splash10-000l-5970000000-24fdc51383de790aec26	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salicylic acid beta-D-glucoside 40V, Negative-QTOF	splash10-0006-9500000000-58c9f9fdd40650761295	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salicylic acid beta-D-glucoside 10V, Positive-QTOF	splash10-00e9-0951000000-396bb535e63522457c34	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salicylic acid beta-D-glucoside 20V, Positive-QTOF	splash10-02ha-2980000000-9ba1d5dd9e73af6559fe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salicylic acid beta-D-glucoside 40V, Positive-QTOF	splash10-00di-9610000000-da1b295f31f2ed8858a5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salicylic acid beta-D-glucoside 10V, Negative-QTOF	splash10-0005-5390000000-be0bc473713ec369d251	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salicylic acid beta-D-glucoside 20V, Negative-QTOF	splash10-0006-9320000000-7a35cf9c716ec69ae8df	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salicylic acid beta-D-glucoside 40V, Negative-QTOF	splash10-0006-9100000000-4df92d42552a265d367b	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)	2021-09-24	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

FDB021183

KNApSAcK ID

C00056823

Chemspider ID

3788014

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4596190

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 Salicylic acid beta-D-glucoside (HMDB0041271)

MOL for HMDB0041271 (Salicylic acid beta-D-glucoside)

3D MOL for HMDB0041271 (Salicylic acid beta-D-glucoside)

3D SDF for HMDB0041271 (Salicylic acid beta-D-glucoside)

3D-SDF for HMDB0041271 (Salicylic acid beta-D-glucoside)

PDB for HMDB0041271 (Salicylic acid beta-D-glucoside)

3D PDB for HMDB0041271 (Salicylic acid beta-D-glucoside)

SMILES for HMDB0041271 (Salicylic acid beta-D-glucoside)

INCHI for HMDB0041271 (Salicylic acid beta-D-glucoside)

Structure for HMDB0041271 (Salicylic acid beta-D-glucoside)

3D Structure for HMDB0041271 (Salicylic acid beta-D-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra