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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 20:10:43 UTC

Update Date

2021-09-26 22:50:32 UTC

HMDB ID

HMDB0243491

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol

Description

2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol 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. Based on a literature review very few articles have been published on 2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s,3r,4r,5s,6s)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0249065
     RDKit          3D
Benzyl beta-D-allopyranoside
 37 38  0  0  0  0  0  0  0  0999 V2000
   -2.8962    3.1617   -0.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143    1.8843   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643    1.0201    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2647    0.9717   -0.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   -0.1877    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398   -0.0182   -0.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -0.0799    0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    0.1208    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012    1.3489    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    1.4826   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6058    0.3736   -0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094   -0.8693   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958   -0.9883    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324   -1.3259   -0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775   -2.5240   -0.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689   -1.4142   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459   -1.4934   -1.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0622   -0.2948    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4587   -0.2022    0.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9885    3.1863   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4669    1.4460   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4262    1.9031   -0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955    1.6083    1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894   -0.3524    1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913    0.7136    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209   -1.0972    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460    2.2066    0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3677    2.4464   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6242    0.4967   -0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5715   -1.7191   -0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2846   -1.9873    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498   -1.0437   -1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740   -3.0204    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7802   -2.3640    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1262   -1.7773   -2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8252   -0.5710    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8432   -1.0404    1.0598 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  2  0
  5 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  3  1  0
 13  8  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  5 24  1  0
  7 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 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
M  END

  Mrv1652310101715552D          

 19 20  0  0  0  0            999 V2000
    1.4289    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    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
    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
    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
    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
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  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  6  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18  7  1  0  0  0  0
 18 13  1  0  0  0  0
 19  9  1  0  0  0  0
 19 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243491

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O6/c14-6-9-10(15)11(16)12(17)13(19-9)18-7-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2

> <INCHI_KEY>
GKHCBYYBLTXYEV-UHFFFAOYSA-N

> <FORMULA>
C13H18O6

> <MOLECULAR_WEIGHT>
270.281

> <EXACT_MASS>
270.1103383

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
27.471396040482293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(benzyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-0.5649395970000001

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.2000645359077

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210495773683427

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083553633435

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
65.2872

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl glucopyranoside

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249065
     RDKit          3D
Benzyl beta-D-allopyranoside
 37 38  0  0  0  0  0  0  0  0999 V2000
   -2.8962    3.1617   -0.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143    1.8843   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643    1.0201    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2647    0.9717   -0.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   -0.1877    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398   -0.0182   -0.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -0.0799    0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    0.1208    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012    1.3489    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    1.4826   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6058    0.3736   -0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094   -0.8693   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958   -0.9883    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324   -1.3259   -0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775   -2.5240   -0.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689   -1.4142   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459   -1.4934   -1.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0622   -0.2948    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4587   -0.2022    0.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9885    3.1863   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4669    1.4460   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4262    1.9031   -0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955    1.6083    1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894   -0.3524    1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913    0.7136    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209   -1.0972    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460    2.2066    0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3677    2.4464   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6242    0.4967   -0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5715   -1.7191   -0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2846   -1.9873    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498   -1.0437   -1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740   -3.0204    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7802   -2.3640    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1262   -1.7773   -2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8252   -0.5710    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8432   -1.0404    1.0598 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  2  0
  5 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  3  1  0
 13  8  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  5 24  1  0
  7 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 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
M  END

HEADER    PROTEIN                                 10-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-17         0                                  
HETATM    1  C   UNK     0       2.667   6.160   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       6.668  16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   9.240   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       4.001  17.710   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.334  16.170   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.335  13.860   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    8                                                       
CONECT    6    9   14                                                       
CONECT    7    8   18                                                       
CONECT    8    4    5    7                                                  
CONECT    9    6   10   19                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   18   19                                                  
CONECT   14    6                                                            
CONECT   15   10                                                            
CONECT   16   11                                                            
CONECT   17   12                                                            
CONECT   18    7   13                                                       
CONECT   19    9   13                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0249065
HETATM    1  O1  UNL     1      -2.896   3.162  -0.611  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.414   1.884  -0.470  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.464   1.020   0.358  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.265   0.972  -0.305  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.582  -0.188   0.066  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.740  -0.018  -0.221  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.587  -0.080   0.871  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.981   0.121   0.403  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.601   1.349   0.342  1.00  0.00           C  
HETATM   10  C7  UNL     1       4.905   1.483  -0.104  1.00  0.00           C  
HETATM   11  C8  UNL     1       5.606   0.374  -0.496  1.00  0.00           C  
HETATM   12  C9  UNL     1       5.009  -0.869  -0.446  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.696  -0.988   0.005  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.232  -1.326  -0.680  1.00  0.00           C  
HETATM   15  O4  UNL     1      -0.578  -2.524  -0.548  1.00  0.00           O  
HETATM   16  C12 UNL     1      -2.669  -1.414  -0.232  1.00  0.00           C  
HETATM   17  O5  UNL     1      -3.546  -1.493  -1.304  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.062  -0.295   0.697  1.00  0.00           C  
HETATM   19  O6  UNL     1      -4.459  -0.202   0.649  1.00  0.00           O  
HETATM   20  H1  UNL     1      -1.989   3.186  -0.227  1.00  0.00           H  
HETATM   21  H2  UNL     1      -3.467   1.446  -1.500  1.00  0.00           H  
HETATM   22  H3  UNL     1      -4.426   1.903  -0.042  1.00  0.00           H  
HETATM   23  H4  UNL     1      -2.296   1.608   1.306  1.00  0.00           H  
HETATM   24  H5  UNL     1      -0.789  -0.352   1.146  1.00  0.00           H  
HETATM   25  H6  UNL     1       1.391   0.714   1.619  1.00  0.00           H  
HETATM   26  H7  UNL     1       1.521  -1.097   1.297  1.00  0.00           H  
HETATM   27  H8  UNL     1       3.046   2.207   0.650  1.00  0.00           H  
HETATM   28  H9  UNL     1       5.368   2.446  -0.143  1.00  0.00           H  
HETATM   29  H10 UNL     1       6.624   0.497  -0.842  1.00  0.00           H  
HETATM   30  H11 UNL     1       5.572  -1.719  -0.756  1.00  0.00           H  
HETATM   31  H12 UNL     1       3.285  -1.987   0.022  1.00  0.00           H  
HETATM   32  H13 UNL     1      -1.250  -1.044  -1.758  1.00  0.00           H  
HETATM   33  H14 UNL     1      -0.974  -3.020   0.213  1.00  0.00           H  
HETATM   34  H15 UNL     1      -2.780  -2.364   0.358  1.00  0.00           H  
HETATM   35  H16 UNL     1      -3.126  -1.777  -2.138  1.00  0.00           H  
HETATM   36  H17 UNL     1      -2.825  -0.571   1.762  1.00  0.00           H  
HETATM   37  H18 UNL     1      -4.843  -1.040   1.060  1.00  0.00           H  
CONECT    1    2   20
CONECT    2    3   21   22
CONECT    3    4   18   23
CONECT    4    5
CONECT    5    6   14   24
CONECT    6    7
CONECT    7    8   25   26
CONECT    8    9    9   13
CONECT    9   10   27
CONECT   10   11   11   28
CONECT   11   12   29
CONECT   12   13   13   30
CONECT   13   31
CONECT   14   15   16   32
CONECT   15   33
CONECT   16   17   18   34
CONECT   17   35
CONECT   18   19   36
CONECT   19   37
END

HMDB0249065
     RDKit          3D
Benzyl beta-D-allopyranoside
 37 38  0  0  0  0  0  0  0  0999 V2000
   -2.8962    3.1617   -0.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143    1.8843   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643    1.0201    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2647    0.9717   -0.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   -0.1877    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398   -0.0182   -0.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -0.0799    0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    0.1208    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012    1.3489    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    1.4826   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6058    0.3736   -0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094   -0.8693   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958   -0.9883    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324   -1.3259   -0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775   -2.5240   -0.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689   -1.4142   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459   -1.4934   -1.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0622   -0.2948    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4587   -0.2022    0.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9885    3.1863   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4669    1.4460   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4262    1.9031   -0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955    1.6083    1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894   -0.3524    1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913    0.7136    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209   -1.0972    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460    2.2066    0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3677    2.4464   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6242    0.4967   -0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5715   -1.7191   -0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2846   -1.9873    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498   -1.0437   -1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740   -3.0204    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7802   -2.3640    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1262   -1.7773   -2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8252   -0.5710    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8432   -1.0404    1.0598 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  2  0
  5 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  3  1  0
 13  8  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  5 24  1  0
  7 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 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
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Benzyl-beta-D-glucoside	MeSH, HMDB
Benzyl D-glucopyranoside	MeSH, HMDB
Benzyl glucopyranoside	MeSH, HMDB
Benzylglucopyranoside	MeSH, HMDB
BENZYL a-D-glucopyranoside	Generator
BENZYL α-D-glucopyranoside	Generator

Chemical Formula

C₁₃H₁₈O₆

Average Molecular Weight

270.281

Monoisotopic Molecular Weight

270.1103383

IUPAC Name

2-(benzyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

benzyl glucopyranoside

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C13H18O6/c14-6-9-10(15)11(16)12(17)13(19-9)18-7-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2

InChI Key

GKHCBYYBLTXYEV-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
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	-0.79	ALOGPS
logP	-0.56	ChemAxon
logS	-0.93	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	65.29 m³·mol⁻¹	ChemAxon
Polarizability	27.47 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
DeepCCS	[M+H]+	157.774	30932474
DeepCCS	[M-H]-	155.416	30932474
DeepCCS	[M-2H]-	188.383	30932474
DeepCCS	[M+Na]+	163.867	30932474
AllCCS	[M+H]+	164.5	32859911
AllCCS	[M+H-H2O]+	160.9	32859911
AllCCS	[M+NH4]+	167.8	32859911
AllCCS	[M+Na]+	168.8	32859911
AllCCS	[M-H]-	161.8	32859911
AllCCS	[M+Na-2H]-	161.8	32859911
AllCCS	[M+HCOO]-	162.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol	OCC1OC(OCC2=CC=CC=C2)C(O)C(O)C1O	2527.5	Standard non polar	33892256
(2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol	OCC1OC(OCC2=CC=CC=C2)C(O)C(O)C1O	2374.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol,1TMS,isomer #2	C[Si](C)(C)OC1C(OCC2=CC=CC=C2)OC(CO)C(O)C1O	2364.8	Semi standard non polar	33892256
(2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol,1TMS,isomer #2	C[Si](C)(C)OC1C(OCC2=CC=CC=C2)OC(CO)C(O)C1O	2187.2	Standard non polar	33892256
(2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol,1TMS,isomer #2	C[Si](C)(C)OC1C(OCC2=CC=CC=C2)OC(CO)C(O)C1O	3249.6	Standard polar	33892256
(2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol,1TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OCC2=CC=CC=C2)C(O)C1O	2370.5	Semi standard non polar	33892256
(2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol,1TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OCC2=CC=CC=C2)C(O)C1O	2194.0	Standard non polar	33892256
(2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol,1TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OCC2=CC=CC=C2)C(O)C1O	3238.5	Standard polar	33892256
(2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol,2TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OCC2=CC=CC=C2)C(O[Si](C)(C)C)C1O	2329.6	Semi standard non polar	33892256
(2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol,2TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OCC2=CC=CC=C2)C(O[Si](C)(C)C)C1O	2273.8	Standard non polar	33892256
(2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol,2TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OCC2=CC=CC=C2)C(O[Si](C)(C)C)C1O	2940.5	Standard polar	33892256
(2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol,2TMS,isomer #5	C[Si](C)(C)OC1C(OCC2=CC=CC=C2)OC(CO)C(O)C1O[Si](C)(C)C	2332.2	Semi standard non polar	33892256
(2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol,2TMS,isomer #5	C[Si](C)(C)OC1C(OCC2=CC=CC=C2)OC(CO)C(O)C1O[Si](C)(C)C	2274.6	Standard non polar	33892256
(2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol,2TMS,isomer #5	C[Si](C)(C)OC1C(OCC2=CC=CC=C2)OC(CO)C(O)C1O[Si](C)(C)C	2927.4	Standard polar	33892256
(2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OCC2=CC=CC=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2329.2	Semi standard non polar	33892256
(2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OCC2=CC=CC=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2375.3	Standard non polar	33892256
(2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OCC2=CC=CC=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2715.3	Standard polar	33892256
(2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OCC2=CC=CC=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2331.3	Semi standard non polar	33892256
(2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OCC2=CC=CC=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2376.9	Standard non polar	33892256
(2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OCC2=CC=CC=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2709.9	Standard polar	33892256
(2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol,3TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OCC2=CC=CC=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2311.3	Semi standard non polar	33892256
(2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol,3TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OCC2=CC=CC=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2317.6	Standard non polar	33892256
(2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol,3TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OCC2=CC=CC=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2650.9	Standard polar	33892256
(2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC=CC=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2825.2	Semi standard non polar	33892256
(2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC=CC=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2772.2	Standard non polar	33892256
(2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC=CC=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3206.9	Standard polar	33892256
(2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3041.2	Semi standard non polar	33892256
(2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	2962.3	Standard non polar	33892256
(2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3036.0	Standard polar	33892256
(2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3032.9	Semi standard non polar	33892256
(2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2890.2	Standard non polar	33892256
(2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2975.4	Standard polar	33892256
(2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC=CC=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	3249.3	Semi standard non polar	33892256
(2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC=CC=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	3095.1	Standard non polar	33892256
(2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OCC2=CC=CC=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	2903.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(benzyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-9860000000-4fb4838ab19ebeac4572	2018-04-09	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(benzyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(benzyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(benzyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(benzyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(benzyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(benzyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(benzyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(benzyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(benzyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(benzyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(benzyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(benzyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(benzyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(benzyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(benzyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(benzyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(benzyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(benzyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(benzyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(benzyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(benzyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(benzyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(benzyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(benzyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-03	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 - (2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol 10V, Positive-QTOF	splash10-006x-7290000000-69614b84ada8d702c9d8	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol 20V, Positive-QTOF	splash10-0006-9510000000-7998052b07ab3d2d93e4	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol 40V, Positive-QTOF	splash10-0006-9100000000-82f043f016eb1b922966	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol 10V, Negative-QTOF	splash10-014i-0490000000-02eee641815ac6e68e6a	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol 20V, Negative-QTOF	splash10-0rr0-6950000000-05095f397a904113c9d3	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol 40V, Negative-QTOF	splash10-0a6u-9300000000-37dea140db4887eafc3a	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol 10V, Positive-QTOF	splash10-00dl-5290000000-e5eb219dd4d45232bba1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol 20V, Positive-QTOF	splash10-0006-9120000000-791018b67fbf87d68145	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol 40V, Positive-QTOF	splash10-0006-9000000000-2cbacc8c47084028338e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol 10V, Negative-QTOF	splash10-014i-1290000000-e05c7cfaacc553b31151	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol 20V, Negative-QTOF	splash10-0aor-7940000000-74b4657a5b5c4623f6cb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol 40V, Negative-QTOF	splash10-0a4i-9400000000-aae765fd2ce19f0e30ec	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4165047

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4984739

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol (HMDB0243491)

MOL for HMDB0243491 ((2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol)

3D MOL for HMDB0243491 ((2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol)

3D SDF for HMDB0243491 ((2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol)

3D-SDF for HMDB0243491 ((2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol)

PDB for HMDB0243491 ((2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol)

3D PDB for HMDB0243491 ((2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol)

SMILES for HMDB0243491 ((2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol)

INCHI for HMDB0243491 ((2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol)

Structure for HMDB0243491 ((2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol)

3D Structure for HMDB0243491 ((2S,3R,4R,5S,6S)-2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra