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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:32 UTC

Update Date

2022-03-07 02:53:34 UTC

HMDB ID

HMDB0033065

Secondary Accession Numbers

HMDB33065

Metabolite Identification

Common Name

(x)-1,2-Propanediol 1-O-b-D-glucopyranoside

Description

(x)-1,2-Propanediol 1-O-b-D-glucopyranoside 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 (x)-1,2-Propanediol 1-O-b-D-glucopyranoside has been detected, but not quantified in, herbs and spices. This could make (X)-1,2-propanediol 1-O-b-D-glucopyranoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (x)-1,2-Propanediol 1-O-b-D-glucopyranoside.

Structure

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

HMDB0033065
     RDKit          3D
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside
 34 34  0  0  0  0  0  0  0  0999 V2000
    4.0775    0.9336    0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653   -0.0363   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592   -1.3256   -0.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927   -0.0086   -0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321   -0.2600    0.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933   -0.2259   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884    0.7912    0.6806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848    1.1284   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820    2.2669    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526    3.4243    0.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405   -0.0823   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456   -0.5657   -1.5802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0890   -1.2336    0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849   -2.3235    0.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293   -1.5088    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229   -2.2432    1.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    1.9196    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1948    1.0356    0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982    0.4567    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1918    0.1131   -1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573   -1.9432   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721   -0.8523   -1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8606    0.9081   -1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400   -0.0058   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    1.4587   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199    2.0148    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3442    2.4370   -0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471    4.0945   -0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5958    0.1176    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356   -1.5304   -1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1840   -0.9578    1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660   -2.9251    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -2.1653   -0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.9067    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  6  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  6 24  1  0
  8 25  1  0
  9 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
M  END


  Mrv0541 05061306532D          

 16 16  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 11  4  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  3  1  0  0  0  0
 15  9  1  0  0  0  0
 16  5  1  0  0  0  0
 16  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033065

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O7/c1-4(11)3-15-9-8(14)7(13)6(12)5(2-10)16-9/h4-14H,2-3H2,1H3

> <INCHI_KEY>
AJLVEHFNMNRXNI-UHFFFAOYSA-N

> <FORMULA>
C9H18O7

> <MOLECULAR_WEIGHT>
238.235

> <EXACT_MASS>
238.10525293

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
23.327659351339072

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.55

> <JCHEM_LOGP>
-2.562939701666666

> <ALOGPS_LOGS>
0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.191539053114106

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209858217791702

> <JCHEM_PKA_STRONGEST_BASIC>
-2.86546873574404

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
51.3857

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.80e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-(2-hydroxypropoxy)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033065
     RDKit          3D
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside
 34 34  0  0  0  0  0  0  0  0999 V2000
    4.0775    0.9336    0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653   -0.0363   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592   -1.3256   -0.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927   -0.0086   -0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321   -0.2600    0.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933   -0.2259   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884    0.7912    0.6806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848    1.1284   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820    2.2669    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526    3.4243    0.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405   -0.0823   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456   -0.5657   -1.5802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0890   -1.2336    0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849   -2.3235    0.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293   -1.5088    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229   -2.2432    1.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    1.9196    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1948    1.0356    0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982    0.4567    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1918    0.1131   -1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573   -1.9432   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721   -0.8523   -1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8606    0.9081   -1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400   -0.0058   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    1.4587   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199    2.0148    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3442    2.4370   -0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471    4.0945   -0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5958    0.1176    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356   -1.5304   -1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1840   -0.9578    1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660   -2.9251    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -2.1653   -0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.9067    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  6  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  6 24  1  0
  8 25  1  0
  9 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
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5   10                                                       
CONECT    3    4   15                                                       
CONECT    4    1    3   11                                                  
CONECT    5    2    6   16                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   15   16                                                  
CONECT   10    2                                                            
CONECT   11    4                                                            
CONECT   12    6                                                            
CONECT   13    7                                                            
CONECT   14    8                                                            
CONECT   15    3    9                                                       
CONECT   16    5    9                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0033065
HETATM    1  C1  UNL     1       4.078   0.934   0.488  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.665  -0.036  -0.584  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.959  -1.326  -0.092  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.193  -0.009  -0.868  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.432  -0.260   0.287  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.093  -0.226  -0.013  1.00  0.00           C  
HETATM    7  O3  UNL     1      -0.588   0.791   0.681  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.685   1.128  -0.080  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.482   2.267   0.493  1.00  0.00           C  
HETATM   10  O4  UNL     1      -1.753   3.424   0.618  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.541  -0.082  -0.258  1.00  0.00           C  
HETATM   12  O5  UNL     1      -2.446  -0.566  -1.580  1.00  0.00           O  
HETATM   13  C8  UNL     1      -2.089  -1.234   0.651  1.00  0.00           C  
HETATM   14  O6  UNL     1      -2.885  -2.324   0.293  1.00  0.00           O  
HETATM   15  C9  UNL     1      -0.629  -1.509   0.271  1.00  0.00           C  
HETATM   16  O7  UNL     1      -0.023  -2.243   1.298  1.00  0.00           O  
HETATM   17  H1  UNL     1       3.617   1.920   0.408  1.00  0.00           H  
HETATM   18  H2  UNL     1       5.195   1.036   0.421  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.898   0.457   1.493  1.00  0.00           H  
HETATM   20  H4  UNL     1       4.192   0.113  -1.543  1.00  0.00           H  
HETATM   21  H5  UNL     1       3.457  -1.943  -0.684  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.972  -0.852  -1.557  1.00  0.00           H  
HETATM   23  H7  UNL     1       1.861   0.908  -1.384  1.00  0.00           H  
HETATM   24  H8  UNL     1      -0.040  -0.006  -1.105  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.317   1.459  -1.081  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.920   2.015   1.484  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.344   2.437  -0.191  1.00  0.00           H  
HETATM   28  H12 UNL     1      -2.047   4.095  -0.039  1.00  0.00           H  
HETATM   29  H13 UNL     1      -3.596   0.118   0.017  1.00  0.00           H  
HETATM   30  H14 UNL     1      -2.636  -1.530  -1.547  1.00  0.00           H  
HETATM   31  H15 UNL     1      -2.184  -0.958   1.708  1.00  0.00           H  
HETATM   32  H16 UNL     1      -3.066  -2.925   1.037  1.00  0.00           H  
HETATM   33  H17 UNL     1      -0.628  -2.165  -0.632  1.00  0.00           H  
HETATM   34  H18 UNL     1      -0.715  -2.907   1.592  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4   20
CONECT    3   21
CONECT    4    5   22   23
CONECT    5    6
CONECT    6    7   15   24
CONECT    7    8
CONECT    8    9   11   25
CONECT    9   10   26   27
CONECT   10   28
CONECT   11   12   13   29
CONECT   12   30
CONECT   13   14   15   31
CONECT   14   32
CONECT   15   16   33
CONECT   16   34
END

HMDB0033065
     RDKit          3D
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside
 34 34  0  0  0  0  0  0  0  0999 V2000
    4.0775    0.9336    0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653   -0.0363   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592   -1.3256   -0.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927   -0.0086   -0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321   -0.2600    0.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933   -0.2259   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884    0.7912    0.6806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848    1.1284   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820    2.2669    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526    3.4243    0.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405   -0.0823   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456   -0.5657   -1.5802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0890   -1.2336    0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849   -2.3235    0.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293   -1.5088    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229   -2.2432    1.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    1.9196    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1948    1.0356    0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982    0.4567    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1918    0.1131   -1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573   -1.9432   -0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721   -0.8523   -1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8606    0.9081   -1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400   -0.0058   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    1.4587   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199    2.0148    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3442    2.4370   -0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471    4.0945   -0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5958    0.1176    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356   -1.5304   -1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1840   -0.9578    1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660   -2.9251    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -2.1653   -0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.9067    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  6  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  6 24  1  0
  8 25  1  0
  9 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
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₉H₁₈O₇

Average Molecular Weight

238.235

Monoisotopic Molecular Weight

238.10525293

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(O)COC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C9H18O7/c1-4(11)3-15-9-8(14)7(13)6(12)5(2-10)16-9/h4-14H,2-3H2,1H3

InChI Key

AJLVEHFNMNRXNI-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
Oxane
Monosaccharide
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033065)
Cytoplasm (HMDB: HMDB0033065)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033065)

Source

Exogenous

Exogenous (HMDB: HMDB0033065)

Food

Food (HMDB: HMDB0033065)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0033065)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033065)

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	480 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-2.6	ChemAxon
logS	0.3	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.9	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	51.39 m³·mol⁻¹	ChemAxon
Polarizability	23.33 Å³	ChemAxon
Number of Rings	1	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]+	153.267	31661259
DarkChem	[M-H]-	150.01	31661259
DeepCCS	[M+H]+	152.876	30932474
DeepCCS	[M-H]-	150.518	30932474
DeepCCS	[M-2H]-	185.303	30932474
DeepCCS	[M+Na]+	160.392	30932474
AllCCS	[M+H]+	154.9	32859911
AllCCS	[M+H-H2O]+	151.2	32859911
AllCCS	[M+NH4]+	158.3	32859911
AllCCS	[M+Na]+	159.2	32859911
AllCCS	[M-H]-	151.3	32859911
AllCCS	[M+Na-2H]-	151.7	32859911
AllCCS	[M+HCOO]-	152.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	1.56 minutes	32390414
Predicted by Siyang on May 30, 2022	9.8997 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.6 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	278.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	812.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	249.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	45.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	168.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	56.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	290.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	254.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	587.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	589.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	53.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	805.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	185.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	197.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	550.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	380.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	328.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside	CC(O)COC1OC(CO)C(O)C(O)C1O	4036.1	Standard polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside	CC(O)COC1OC(CO)C(O)C(O)C1O	2195.9	Standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside	CC(O)COC1OC(CO)C(O)C(O)C1O	1958.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,1TMS,isomer #1	CC(COC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C	2156.6	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,1TMS,isomer #2	CC(O)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2122.3	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,1TMS,isomer #3	CC(O)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2098.7	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,1TMS,isomer #4	CC(O)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2080.0	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,1TMS,isomer #5	CC(O)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2090.3	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,2TMS,isomer #1	CC(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C	2157.8	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,2TMS,isomer #10	CC(O)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2096.3	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,2TMS,isomer #2	CC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	2137.9	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,2TMS,isomer #3	CC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	2134.4	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,2TMS,isomer #4	CC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	2141.3	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,2TMS,isomer #5	CC(O)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2121.4	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,2TMS,isomer #6	CC(O)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2119.5	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,2TMS,isomer #7	CC(O)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2116.5	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,2TMS,isomer #8	CC(O)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2093.1	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,2TMS,isomer #9	CC(O)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2095.4	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,3TMS,isomer #1	CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	2133.8	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,3TMS,isomer #10	CC(O)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2121.1	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,3TMS,isomer #2	CC(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	2122.7	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,3TMS,isomer #3	CC(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	2133.8	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,3TMS,isomer #4	CC(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	2129.3	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,3TMS,isomer #5	CC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	2141.1	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,3TMS,isomer #6	CC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2143.2	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,3TMS,isomer #7	CC(O)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2109.7	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,3TMS,isomer #8	CC(O)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2130.8	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,3TMS,isomer #9	CC(O)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2113.8	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,4TMS,isomer #1	CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	2133.2	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,4TMS,isomer #2	CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	2184.7	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,4TMS,isomer #3	CC(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2127.2	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,4TMS,isomer #4	CC(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2134.1	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,4TMS,isomer #5	CC(O)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2163.5	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,5TMS,isomer #1	CC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2197.3	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,1TBDMS,isomer #1	CC(COC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	2390.5	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,1TBDMS,isomer #2	CC(O)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	2340.4	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,1TBDMS,isomer #3	CC(O)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2328.9	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,1TBDMS,isomer #4	CC(O)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2319.6	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,1TBDMS,isomer #5	CC(O)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2323.9	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,2TBDMS,isomer #1	CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	2574.3	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,2TBDMS,isomer #10	CC(O)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2548.1	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,2TBDMS,isomer #2	CC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C	2580.6	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,2TBDMS,isomer #3	CC(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	2577.0	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,2TBDMS,isomer #4	CC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2581.9	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,2TBDMS,isomer #5	CC(O)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2548.7	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,2TBDMS,isomer #6	CC(O)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2541.1	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,2TBDMS,isomer #7	CC(O)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2542.2	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,2TBDMS,isomer #8	CC(O)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	2545.0	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,2TBDMS,isomer #9	CC(O)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	2542.4	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,3TBDMS,isomer #1	CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C	2789.8	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,3TBDMS,isomer #10	CC(O)COC1OC(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	2769.1	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,3TBDMS,isomer #2	CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	2775.9	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,3TBDMS,isomer #3	CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2786.6	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,3TBDMS,isomer #4	CC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	2793.1	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,3TBDMS,isomer #5	CC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2802.7	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,3TBDMS,isomer #6	CC(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2806.4	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,3TBDMS,isomer #7	CC(O)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	2788.5	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,3TBDMS,isomer #8	CC(O)COC1OC(CO[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	2793.0	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,3TBDMS,isomer #9	CC(O)COC1OC(CO[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	2781.7	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,4TBDMS,isomer #1	CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	2998.0	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,4TBDMS,isomer #2	CC(COC1OC(CO[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)O[Si](C)(C)C(C)(C)C	3033.2	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,4TBDMS,isomer #3	CC(COC1OC(CO[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)O[Si](C)(C)C(C)(C)C	2992.0	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,4TBDMS,isomer #4	CC(COC1OC(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)O[Si](C)(C)C(C)(C)C	3002.2	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,4TBDMS,isomer #5	CC(O)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3012.8	Semi standard non polar	33892256
(x)-1,2-Propanediol 1-O-b-D-glucopyranoside,5TBDMS,isomer #1	CC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3228.7	Semi standard non polar	33892256

Spectra

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

FDB011058

KNApSAcK ID

Not Available

Chemspider ID

13834632

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21225084

PDB ID

Not Available

ChEBI ID

174234

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 (x)-1,2-Propanediol 1-O-b-D-glucopyranoside (HMDB0033065)

MOL for HMDB0033065 ((x)-1,2-Propanediol 1-O-b-D-glucopyranoside)

3D MOL for HMDB0033065 ((x)-1,2-Propanediol 1-O-b-D-glucopyranoside)

3D SDF for HMDB0033065 ((x)-1,2-Propanediol 1-O-b-D-glucopyranoside)

3D-SDF for HMDB0033065 ((x)-1,2-Propanediol 1-O-b-D-glucopyranoside)

PDB for HMDB0033065 ((x)-1,2-Propanediol 1-O-b-D-glucopyranoside)

3D PDB for HMDB0033065 ((x)-1,2-Propanediol 1-O-b-D-glucopyranoside)

SMILES for HMDB0033065 ((x)-1,2-Propanediol 1-O-b-D-glucopyranoside)

INCHI for HMDB0033065 ((x)-1,2-Propanediol 1-O-b-D-glucopyranoside)

Structure for HMDB0033065 ((x)-1,2-Propanediol 1-O-b-D-glucopyranoside)

3D Structure for HMDB0033065 ((x)-1,2-Propanediol 1-O-b-D-glucopyranoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized