Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:37:26 UTC

Update Date

2022-03-07 02:55:43 UTC

HMDB ID

HMDB0038331

Secondary Accession Numbers

HMDB38331

Metabolite Identification

Common Name

3-Hydroxybenzyl alcohol glucoside

Description

3-Hydroxybenzyl alcohol glucoside 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. 3-Hydroxybenzyl alcohol glucoside has been detected, but not quantified in, fruits. This could make 3-hydroxybenzyl alcohol glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Hydroxybenzyl alcohol glucoside.

Structure

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

HMDB0038331
     RDKit          3D
3-Hydroxybenzyl alcohol glucoside
 38 39  0  0  0  0  0  0  0  0999 V2000
   -4.1651    0.8849   -2.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0727    1.6590   -1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404    0.9381   -0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334   -0.2352   -1.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893   -0.4337   -0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712   -1.3858   -1.2025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686   -1.0340   -1.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211   -0.4517   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6416    0.9026   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4357    1.4101    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0312    0.5681    1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8342   -0.7803    1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462   -1.6251    2.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0413   -1.2741    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888   -0.6503    0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940   -1.8700    1.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741   -0.6431    1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080   -1.8056    0.7389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235    0.5816    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112    1.6682    1.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1321    0.6551   -2.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220    2.0671   -2.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724    2.5362   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117    1.6460   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260    0.5448   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4939   -0.2496   -2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -1.8613   -2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930    1.6020   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960    2.4829    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575    0.9660    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309   -1.9053    3.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913   -2.3455    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365    0.1319    1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369   -1.9761    2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -0.5787    2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102   -2.1579   -0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968    0.4101    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351    1.6089    2.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  5 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19  3  1  0
 14  8  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  5 25  1  0
  7 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
M  END


  Mrv0541 05061310232D          

 20 21  0  0  0  0            999 V2000
    2.1434    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
    1.4289    3.3000    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    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    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
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    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
  7  2  1  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  9  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  5  1  0  0  0  0
 15  8  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19  6  1  0  0  0  0
 19 13  1  0  0  0  0
 20  9  1  0  0  0  0
 20 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038331

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OCC2=CC(O)=CC=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O7/c14-5-9-10(16)11(17)12(18)13(20-9)19-6-7-2-1-3-8(15)4-7/h1-4,9-18H,5-6H2

> <INCHI_KEY>
PNRKIXSZTUCIJN-UHFFFAOYSA-N

> <FORMULA>
C13H18O7

> <MOLECULAR_WEIGHT>
286.2778

> <EXACT_MASS>
286.10525293

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
28.465994146590532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
-0.8685049186666667

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.211065014952563

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.374651387085187

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835536334848

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
67.2681

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038331
     RDKit          3D
3-Hydroxybenzyl alcohol glucoside
 38 39  0  0  0  0  0  0  0  0999 V2000
   -4.1651    0.8849   -2.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0727    1.6590   -1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404    0.9381   -0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334   -0.2352   -1.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893   -0.4337   -0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712   -1.3858   -1.2025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686   -1.0340   -1.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211   -0.4517   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6416    0.9026   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4357    1.4101    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0312    0.5681    1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8342   -0.7803    1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462   -1.6251    2.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0413   -1.2741    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888   -0.6503    0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940   -1.8700    1.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741   -0.6431    1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080   -1.8056    0.7389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235    0.5816    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112    1.6682    1.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1321    0.6551   -2.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220    2.0671   -2.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724    2.5362   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117    1.6460   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260    0.5448   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4939   -0.2496   -2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -1.8613   -2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930    1.6020   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960    2.4829    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575    0.9660    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309   -1.9053    3.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913   -2.3455    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365    0.1319    1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369   -1.9761    2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -0.5787    2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102   -2.1579   -0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968    0.4101    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351    1.6089    2.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  5 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19  3  1  0
 14  8  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  5 25  1  0
  7 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  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   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.668  17.710   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.001  17.710   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334  16.170   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335  13.860   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    7                                                       
CONECT    3    1    8                                                       
CONECT    4    7    8                                                       
CONECT    5    9   14                                                       
CONECT    6    7   19                                                       
CONECT    7    2    4    6                                                  
CONECT    8    3    4   15                                                  
CONECT    9    5   10   20                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   19   20                                                  
CONECT   14    5                                                            
CONECT   15    8                                                            
CONECT   16   10                                                            
CONECT   17   11                                                            
CONECT   18   12                                                            
CONECT   19    6   13                                                       
CONECT   20    9   13                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0038331
HETATM    1  O1  UNL     1      -4.165   0.885  -2.008  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.073   1.659  -1.658  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.140   0.938  -0.717  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.633  -0.235  -1.271  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.389  -0.434  -0.627  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.371  -1.386  -1.203  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.569  -1.034  -1.751  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.421  -0.452  -0.679  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.642   0.903  -0.542  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.436   1.410   0.466  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.031   0.568   1.366  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.834  -0.780   1.259  1.00  0.00           C  
HETATM   13  O4  UNL     1       4.446  -1.625   2.181  1.00  0.00           O  
HETATM   14  C10 UNL     1       3.041  -1.274   0.251  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.689  -0.650   0.837  1.00  0.00           C  
HETATM   16  O5  UNL     1      -0.194  -1.870   1.297  1.00  0.00           O  
HETATM   17  C12 UNL     1      -2.174  -0.643   1.131  1.00  0.00           C  
HETATM   18  O6  UNL     1      -2.808  -1.806   0.739  1.00  0.00           O  
HETATM   19  C13 UNL     1      -2.823   0.582   0.564  1.00  0.00           C  
HETATM   20  O7  UNL     1      -2.711   1.668   1.436  1.00  0.00           O  
HETATM   21  H1  UNL     1      -4.132   0.655  -2.967  1.00  0.00           H  
HETATM   22  H2  UNL     1      -2.522   2.067  -2.513  1.00  0.00           H  
HETATM   23  H3  UNL     1      -3.472   2.536  -1.094  1.00  0.00           H  
HETATM   24  H4  UNL     1      -1.312   1.646  -0.470  1.00  0.00           H  
HETATM   25  H5  UNL     1       0.126   0.545  -0.704  1.00  0.00           H  
HETATM   26  H6  UNL     1       1.494  -0.250  -2.535  1.00  0.00           H  
HETATM   27  H7  UNL     1       2.138  -1.861  -2.188  1.00  0.00           H  
HETATM   28  H8  UNL     1       2.193   1.602  -1.233  1.00  0.00           H  
HETATM   29  H9  UNL     1       3.596   2.483   0.556  1.00  0.00           H  
HETATM   30  H10 UNL     1       4.657   0.966   2.161  1.00  0.00           H  
HETATM   31  H11 UNL     1       4.031  -1.905   3.040  1.00  0.00           H  
HETATM   32  H12 UNL     1       2.891  -2.346   0.175  1.00  0.00           H  
HETATM   33  H13 UNL     1      -0.236   0.132   1.481  1.00  0.00           H  
HETATM   34  H14 UNL     1      -0.537  -1.976   2.226  1.00  0.00           H  
HETATM   35  H15 UNL     1      -2.264  -0.579   2.246  1.00  0.00           H  
HETATM   36  H16 UNL     1      -2.410  -2.158  -0.076  1.00  0.00           H  
HETATM   37  H17 UNL     1      -3.897   0.410   0.341  1.00  0.00           H  
HETATM   38  H18 UNL     1      -3.335   1.609   2.186  1.00  0.00           H  
CONECT    1    2   21
CONECT    2    3   22   23
CONECT    3    4   19   24
CONECT    4    5
CONECT    5    6   15   25
CONECT    6    7
CONECT    7    8   26   27
CONECT    8    9    9   14
CONECT    9   10   28
CONECT   10   11   11   29
CONECT   11   12   30
CONECT   12   13   14   14
CONECT   13   31
CONECT   14   32
CONECT   15   16   17   33
CONECT   16   34
CONECT   17   18   19   35
CONECT   18   36
CONECT   19   20   37
CONECT   20   38
END

HMDB0038331
     RDKit          3D
3-Hydroxybenzyl alcohol glucoside
 38 39  0  0  0  0  0  0  0  0999 V2000
   -4.1651    0.8849   -2.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0727    1.6590   -1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404    0.9381   -0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334   -0.2352   -1.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893   -0.4337   -0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712   -1.3858   -1.2025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686   -1.0340   -1.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211   -0.4517   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6416    0.9026   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4357    1.4101    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0312    0.5681    1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8342   -0.7803    1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462   -1.6251    2.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0413   -1.2741    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888   -0.6503    0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940   -1.8700    1.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741   -0.6431    1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080   -1.8056    0.7389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235    0.5816    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112    1.6682    1.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1321    0.6551   -2.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220    2.0671   -2.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724    2.5362   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117    1.6460   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260    0.5448   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4939   -0.2496   -2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -1.8613   -2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930    1.6020   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960    2.4829    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575    0.9660    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309   -1.9053    3.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913   -2.3455    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365    0.1319    1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369   -1.9761    2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -0.5787    2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102   -2.1579   -0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968    0.4101    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351    1.6089    2.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  5 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19  3  1  0
 14  8  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  5 25  1  0
  7 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-(Hydroxymethyl)phenol	HMDB
3-Hydroxy-benzenemethanol	HMDB
3-Hydroxybenzenemethanol	HMDB
3-Hydroxybenzyl alcohol	HMDB
3-Hydroxybenzylalcohol	HMDB
3-Hydroxymethyl-phenol	HMDB
3-Methylolphenol	HMDB
3-OH-BENZYL-alcohol	HMDB
Benzenemethanol, 3-hydroxy- (9ci)	HMDB
Benzyl alcohol, m-hydroxy- (8ci)	HMDB
m-Hydroxy-benzyl alcohol	HMDB
m-Hydroxybenzyl alcohol	HMDB

Chemical Formula

C₁₃H₁₈O₇

Average Molecular Weight

286.2778

Monoisotopic Molecular Weight

286.10525293

IUPAC Name

2-(hydroxymethyl)-6-[(3-hydroxyphenyl)methoxy]oxane-3,4,5-triol

Traditional Name

2-(hydroxymethyl)-6-[(3-hydroxyphenyl)methoxy]oxane-3,4,5-triol

CAS Registry Number

143995-98-6

SMILES

OCC1OC(OCC2=CC(O)=CC=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C13H18O7/c14-5-9-10(16)11(17)12(18)13(20-9)19-6-7-2-1-3-8(15)4-7/h1-4,9-18H,5-6H2

InChI Key

PNRKIXSZTUCIJN-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

O-glycosyl compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Primary alcohol
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038331)
Cytoplasm (HMDB: HMDB0038331)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038331)

Source

Exogenous

Food

Food (HMDB: HMDB0038331)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0038331)

Not Available

Nutrient (HMDB: HMDB0038331)

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	24 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-0.87	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	9.37	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	119.61 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	67.27 m³·mol⁻¹	ChemAxon
Polarizability	28.47 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]+	166.668	31661259
DarkChem	[M-H]-	161.119	31661259
DeepCCS	[M+H]+	162.307	30932474
DeepCCS	[M-H]-	159.949	30932474
DeepCCS	[M-2H]-	192.834	30932474
DeepCCS	[M+Na]+	168.4	30932474
AllCCS	[M+H]+	167.4	32859911
AllCCS	[M+H-H2O]+	163.9	32859911
AllCCS	[M+NH4]+	170.6	32859911
AllCCS	[M+Na]+	171.5	32859911
AllCCS	[M-H]-	164.1	32859911
AllCCS	[M+Na-2H]-	164.1	32859911
AllCCS	[M+HCOO]-	164.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxybenzyl alcohol glucoside	OCC1OC(OCC2=CC(O)=CC=C2)C(O)C(O)C1O	4537.9	Standard polar	33892256
3-Hydroxybenzyl alcohol glucoside	OCC1OC(OCC2=CC(O)=CC=C2)C(O)C(O)C1O	2907.1	Standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside	OCC1OC(OCC2=CC(O)=CC=C2)C(O)C(O)C1O	2632.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxybenzyl alcohol glucoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OCC2=CC=CC(O)=C2)C(O)C(O)C1O	2726.1	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,1TMS,isomer #2	C[Si](C)(C)OC1=CC=CC(COC2OC(CO)C(O)C(O)C2O)=C1	2705.7	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,1TMS,isomer #3	C[Si](C)(C)OC1C(OCC2=CC=CC(O)=C2)OC(CO)C(O)C1O	2692.2	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,1TMS,isomer #4	C[Si](C)(C)OC1C(O)C(CO)OC(OCC2=CC=CC(O)=C2)C1O	2678.9	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,1TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(OCC2=CC=CC(O)=C2)C(O)C1O	2693.2	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OCC2=CC=CC(O[Si](C)(C)C)=C2)C(O)C(O)C1O	2657.6	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,2TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OCC2=CC=CC(O)=C2)C(O)C1O[Si](C)(C)C	2631.9	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OCC2=CC=CC(O)=C2)C(O[Si](C)(C)C)C(O)C1O	2665.9	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OCC2=CC=CC(O)=C2)C(O)C(O[Si](C)(C)C)C1O	2658.2	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OCC2=CC=CC(O)=C2)C(O)C(O)C1O[Si](C)(C)C	2676.7	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,2TMS,isomer #5	C[Si](C)(C)OC1=CC=CC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	2636.8	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,2TMS,isomer #6	C[Si](C)(C)OC1=CC=CC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	2633.6	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,2TMS,isomer #7	C[Si](C)(C)OC1=CC=CC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	2629.0	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,2TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(OCC2=CC=CC(O)=C2)C(O[Si](C)(C)C)C1O	2626.9	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,2TMS,isomer #9	C[Si](C)(C)OC1C(OCC2=CC=CC(O)=C2)OC(CO)C(O)C1O[Si](C)(C)C	2645.7	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OCC2=CC=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	2604.7	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,3TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OCC2=CC=CC(O)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2634.7	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OCC2=CC=CC(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	2618.1	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OCC2=CC=CC(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	2608.3	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OCC2=CC=CC(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2640.6	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OCC2=CC=CC(O)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2660.0	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OCC2=CC=CC(O)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2638.5	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,3TMS,isomer #7	C[Si](C)(C)OC1=CC=CC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	2574.9	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,3TMS,isomer #8	C[Si](C)(C)OC1=CC=CC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	2601.4	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,3TMS,isomer #9	C[Si](C)(C)OC1=CC=CC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2590.6	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OCC2=CC=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2590.2	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OCC2=CC=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2610.9	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OCC2=CC=CC(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2590.7	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OCC2=CC=CC(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2683.4	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,4TMS,isomer #5	C[Si](C)(C)OC1=CC=CC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2564.3	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OCC2=CC=CC(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2633.9	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC=CC(O)=C2)C(O)C(O)C1O	2955.9	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=CC(COC2OC(CO)C(O)C(O)C2O)=C1	2935.5	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(OCC2=CC=CC(O)=C2)OC(CO)C(O)C1O	2956.6	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OCC2=CC=CC(O)=C2)C1O	2944.9	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2=CC=CC(O)=C2)C(O)C1O	2950.0	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	3110.7	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2=CC=CC(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3103.7	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC=CC(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3123.1	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC=CC(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3115.8	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC=CC(O)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3135.6	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=CC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3121.1	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=CC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3113.2	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=CC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3118.2	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2=CC=CC(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3105.2	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(OCC2=CC=CC(O)=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3114.4	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3314.9	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2=CC=CC(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3264.8	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3309.8	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3320.7	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC=CC(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3285.0	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC=CC(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3312.8	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC=CC(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3295.6	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=CC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3307.7	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=CC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3320.2	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=CC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3326.5	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3513.9	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3559.7	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3511.8	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC=CC(O)=C2)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	3482.1	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=CC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3494.7	Semi standard non polar	33892256
3-Hydroxybenzyl alcohol glucoside,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2)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	3707.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxybenzyl alcohol glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-07w9-5950000000-1c981ad929db1a98fe65	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxybenzyl alcohol glucoside GC-MS (5 TMS) - 70eV, Positive	splash10-001i-2301239000-74c0ff2b5c178abca074	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxybenzyl alcohol glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxybenzyl alcohol glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxybenzyl alcohol glucoside 10V, Positive-QTOF	splash10-00kr-0390000000-c4a8720f0eed24a633d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxybenzyl alcohol glucoside 20V, Positive-QTOF	splash10-004i-1920000000-75bf32a975715abf2e06	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxybenzyl alcohol glucoside 40V, Positive-QTOF	splash10-054n-9710000000-6f91350ba60dbcfb81e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxybenzyl alcohol glucoside 10V, Negative-QTOF	splash10-000i-1590000000-7a8cd6382a1d554a7bea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxybenzyl alcohol glucoside 20V, Negative-QTOF	splash10-00xr-6950000000-5cec638898b4832c16a1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxybenzyl alcohol glucoside 40V, Negative-QTOF	splash10-006x-9300000000-1b22936002947401c4b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxybenzyl alcohol glucoside 10V, Negative-QTOF	splash10-0079-0690000000-1ee3ee4888b33f50f2f4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxybenzyl alcohol glucoside 20V, Negative-QTOF	splash10-05fu-9800000000-768eab595281d56c8e77	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxybenzyl alcohol glucoside 40V, Negative-QTOF	splash10-0006-9300000000-ac161f62d8b8a7b38e5c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxybenzyl alcohol glucoside 10V, Positive-QTOF	splash10-0a4r-1970000000-5ab362117e34705f453c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxybenzyl alcohol glucoside 20V, Positive-QTOF	splash10-0a4l-7930000000-de7795ea4b363777f5e9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxybenzyl alcohol glucoside 40V, Positive-QTOF	splash10-0a4l-9810000000-fb1e5f1fd879e096ac43	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)	2021-09-24	Wishart Lab	View Spectrum
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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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

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

FDB017666

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C03351

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752337

PDB ID

Not Available

ChEBI ID

17069

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 3-Hydroxybenzyl alcohol glucoside (HMDB0038331)

MOL for HMDB0038331 (3-Hydroxybenzyl alcohol glucoside)

3D MOL for HMDB0038331 (3-Hydroxybenzyl alcohol glucoside)

3D SDF for HMDB0038331 (3-Hydroxybenzyl alcohol glucoside)

3D-SDF for HMDB0038331 (3-Hydroxybenzyl alcohol glucoside)

PDB for HMDB0038331 (3-Hydroxybenzyl alcohol glucoside)

3D PDB for HMDB0038331 (3-Hydroxybenzyl alcohol glucoside)

SMILES for HMDB0038331 (3-Hydroxybenzyl alcohol glucoside)

INCHI for HMDB0038331 (3-Hydroxybenzyl alcohol glucoside)

Structure for HMDB0038331 (3-Hydroxybenzyl alcohol glucoside)

3D Structure for HMDB0038331 (3-Hydroxybenzyl alcohol glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra