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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:06 UTC

Update Date

2022-03-07 02:53:09 UTC

HMDB ID

HMDB0031876

Secondary Accession Numbers

HMDB31876

Metabolite Identification

Common Name

Prenyl glucoside

Description

Prenyl glucoside, also known as phellamurin, belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review a significant number of articles have been published on Prenyl glucoside.

Structure

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

HMDB0031876
     RDKit          3D
Prenyl glucoside
 37 37  0  0  0  0  0  0  0  0999 V2000
    3.7400   -0.9253    0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2822    0.4604    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735    1.5267    1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    0.8558   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871   -0.1111   -1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -0.1280   -1.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -0.4611   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490    0.6135    0.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153    0.8803   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542    2.0740    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050    3.2476    0.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637   -0.2935   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618   -0.7587    1.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314   -1.4272   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557   -2.5484   -0.9477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896   -1.7051   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621   -2.0710    1.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703   -1.6981    0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1238   -0.9743    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905   -1.1801   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647    1.2397    2.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597    2.4954    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492    1.6573    1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    1.9157   -0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -1.1210   -1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604    0.1778   -2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8565   -0.6271    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333    1.0921   -1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475    2.2190   -0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0589    1.9266    1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216    3.6227   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7594    0.0126   -0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -1.1829    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724   -1.0776   -1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6576   -2.4191   -1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -2.5371   -0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9745   -2.7705    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
M  END


  Mrv0541 05061306112D          

 17 17  0  0  0  0            999 V2000
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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    2.0625    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  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16  4  1  0  0  0  0
 16 11  1  0  0  0  0
 17  7  1  0  0  0  0
 17 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031876

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCOC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O6/c1-6(2)3-4-16-11-10(15)9(14)8(13)7(5-12)17-11/h3,7-15H,4-5H2,1-2H3

> <INCHI_KEY>
GQJQCKUJCHMTNF-UHFFFAOYSA-N

> <FORMULA>
C11H20O6

> <MOLECULAR_WEIGHT>
248.2729

> <EXACT_MASS>
248.125988372

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
25.57460658043299

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-[(3-methylbut-2-en-1-yl)oxy]oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-0.9281666246666669

> <ALOGPS_LOGS>
-0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200075396727378

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210523749854152

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835511357254

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
59.7928

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-[(3-methylbut-2-en-1-yl)oxy]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031876
     RDKit          3D
Prenyl glucoside
 37 37  0  0  0  0  0  0  0  0999 V2000
    3.7400   -0.9253    0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2822    0.4604    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735    1.5267    1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    0.8558   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871   -0.1111   -1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -0.1280   -1.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -0.4611   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490    0.6135    0.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153    0.8803   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542    2.0740    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050    3.2476    0.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637   -0.2935   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618   -0.7587    1.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314   -1.4272   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557   -2.5484   -0.9477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896   -1.7051   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621   -2.0710    1.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703   -1.6981    0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1238   -0.9743    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905   -1.1801   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647    1.2397    2.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597    2.4954    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492    1.6573    1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    1.9157   -0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -1.1210   -1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604    0.1778   -2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8565   -0.6271    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333    1.0921   -1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475    2.2190   -0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0589    1.9266    1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216    3.6227   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7594    0.0126   -0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -1.1829    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724   -1.0776   -1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6576   -2.4191   -1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -2.5371   -0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9745   -2.7705    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    6                                                            
CONECT    3    4    6                                                       
CONECT    4    3   16                                                       
CONECT    5    7   12                                                       
CONECT    6    1    2    3                                                  
CONECT    7    5    8   17                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   16   17                                                  
CONECT   12    5                                                            
CONECT   13    8                                                            
CONECT   14    9                                                            
CONECT   15   10                                                            
CONECT   16    4   11                                                       
CONECT   17    7   11                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0031876
HETATM    1  C1  UNL     1       3.740  -0.925   0.657  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.282   0.460   0.428  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.874   1.527   1.325  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.416   0.856  -0.480  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.787  -0.111  -1.405  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.385  -0.128  -1.285  1.00  0.00           O  
HETATM    7  C6  UNL     1      -0.040  -0.461  -0.007  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.749   0.613   0.487  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.915   0.880  -0.205  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.654   2.074   0.312  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.905   3.248   0.247  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.864  -0.293  -0.231  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.162  -0.759   1.050  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.131  -1.427  -0.940  1.00  0.00           C  
HETATM   15  O5  UNL     1      -2.956  -2.548  -0.948  1.00  0.00           O  
HETATM   16  C11 UNL     1      -0.890  -1.705  -0.139  1.00  0.00           C  
HETATM   17  O6  UNL     1      -1.262  -2.071   1.163  1.00  0.00           O  
HETATM   18  H1  UNL     1       2.970  -1.698   0.593  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.124  -0.974   1.718  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.591  -1.180  -0.011  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.765   1.240   2.385  1.00  0.00           H  
HETATM   22  H5  UNL     1       3.360   2.495   1.192  1.00  0.00           H  
HETATM   23  H6  UNL     1       4.949   1.657   1.056  1.00  0.00           H  
HETATM   24  H7  UNL     1       2.155   1.916  -0.553  1.00  0.00           H  
HETATM   25  H8  UNL     1       2.162  -1.121  -1.155  1.00  0.00           H  
HETATM   26  H9  UNL     1       2.060   0.178  -2.453  1.00  0.00           H  
HETATM   27  H10 UNL     1       0.857  -0.627   0.615  1.00  0.00           H  
HETATM   28  H11 UNL     1      -1.633   1.092  -1.258  1.00  0.00           H  
HETATM   29  H12 UNL     1      -3.548   2.219  -0.341  1.00  0.00           H  
HETATM   30  H13 UNL     1      -3.059   1.927   1.337  1.00  0.00           H  
HETATM   31  H14 UNL     1      -2.022   3.623  -0.663  1.00  0.00           H  
HETATM   32  H15 UNL     1      -3.759   0.013  -0.797  1.00  0.00           H  
HETATM   33  H16 UNL     1      -4.059  -1.183   1.004  1.00  0.00           H  
HETATM   34  H17 UNL     1      -1.872  -1.078  -1.955  1.00  0.00           H  
HETATM   35  H18 UNL     1      -3.658  -2.419  -1.654  1.00  0.00           H  
HETATM   36  H19 UNL     1      -0.365  -2.537  -0.602  1.00  0.00           H  
HETATM   37  H20 UNL     1      -1.974  -2.770   1.143  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4    4
CONECT    3   21   22   23
CONECT    4    5   24
CONECT    5    6   25   26
CONECT    6    7
CONECT    7    8   16   27
CONECT    8    9
CONECT    9   10   12   28
CONECT   10   11   29   30
CONECT   11   31
CONECT   12   13   14   32
CONECT   13   33
CONECT   14   15   16   34
CONECT   15   35
CONECT   16   17   36
CONECT   17   37
END

HMDB0031876
     RDKit          3D
Prenyl glucoside
 37 37  0  0  0  0  0  0  0  0999 V2000
    3.7400   -0.9253    0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2822    0.4604    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735    1.5267    1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    0.8558   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871   -0.1111   -1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -0.1280   -1.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -0.4611   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490    0.6135    0.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153    0.8803   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542    2.0740    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050    3.2476    0.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637   -0.2935   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618   -0.7587    1.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314   -1.4272   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557   -2.5484   -0.9477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896   -1.7051   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621   -2.0710    1.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703   -1.6981    0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1238   -0.9743    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905   -1.1801   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647    1.2397    2.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597    2.4954    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492    1.6573    1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    1.9157   -0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -1.1210   -1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604    0.1778   -2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8565   -0.6271    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333    1.0921   -1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475    2.2190   -0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0589    1.9266    1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216    3.6227   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7594    0.0126   -0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -1.1829    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724   -1.0776   -1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6576   -2.4191   -1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -2.5371   -0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9745   -2.7705    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
8-Prenyldihydrokaempferol 7-glucoside	HMDB
Phellamurin	HMDB

Chemical Formula

C₁₁H₂₀O₆

Average Molecular Weight

248.2729

Monoisotopic Molecular Weight

248.125988372

IUPAC Name

2-(hydroxymethyl)-6-[(3-methylbut-2-en-1-yl)oxy]oxane-3,4,5-triol

Traditional Name

2-(hydroxymethyl)-6-[(3-methylbut-2-en-1-yl)oxy]oxane-3,4,5-triol

CAS Registry Number

117861-55-9

SMILES

CC(C)=CCOC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C11H20O6/c1-6(2)3-4-16-11-10(15)9(14)8(13)7(5-12)17-11/h3,7-15H,4-5H2,1-2H3

InChI Key

GQJQCKUJCHMTNF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0031876)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031876)

Source

Endogenous

Endogenous (HMDB: HMDB0031876)

Plant

Plant (HMDB: HMDB0031876)

Animal

Animal (HMDB: HMDB0031876)

Exogenous

Food

Food (HMDB: HMDB0031876)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Exogenous (HMDB: HMDB0031876)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031876)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031876)

Lipid metabolism pathway (HMDB: HMDB0031876)

Biochemical process

Lipid transport (HMDB: HMDB0031876)

Role

Biological role

Energy source (HMDB: HMDB0031876)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	68 - 70 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	94.4 g/L	ALOGPS
logP	-0.95	ALOGPS
logP	-0.93	ChemAxon
logS	-0.42	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	59.79 m³·mol⁻¹	ChemAxon
Polarizability	25.57 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]+	156.312	31661259
DarkChem	[M-H]-	151.893	31661259
DeepCCS	[M+H]+	157.321	30932474
DeepCCS	[M-H]-	154.963	30932474
DeepCCS	[M-2H]-	189.112	30932474
DeepCCS	[M+Na]+	163.901	30932474
AllCCS	[M+H]+	159.0	32859911
AllCCS	[M+H-H2O]+	155.5	32859911
AllCCS	[M+NH4]+	162.3	32859911
AllCCS	[M+Na]+	163.2	32859911
AllCCS	[M-H]-	157.1	32859911
AllCCS	[M+Na-2H]-	157.8	32859911
AllCCS	[M+HCOO]-	158.6	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. Predicted by Afia on May 17, 2022.	1.99 minutes	32390414
Predicted by Siyang on May 30, 2022	10.0815 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.8 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	119.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1437.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	219.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	72.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	163.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	45.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	302.8 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	298.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	101.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	642.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	237.0 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	834.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	191.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	201.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	397.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	277.6 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	76.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Prenyl glucoside	CC(C)=CCOC1OC(CO)C(O)C(O)C1O	3830.7	Standard polar	33892256
Prenyl glucoside	CC(C)=CCOC1OC(CO)C(O)C(O)C1O	2041.3	Standard non polar	33892256
Prenyl glucoside	CC(C)=CCOC1OC(CO)C(O)C(O)C1O	2033.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Prenyl glucoside,1TMS,isomer #1	CC(C)=CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2090.8	Semi standard non polar	33892256
Prenyl glucoside,1TMS,isomer #2	CC(C)=CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2064.9	Semi standard non polar	33892256
Prenyl glucoside,1TMS,isomer #3	CC(C)=CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2061.5	Semi standard non polar	33892256
Prenyl glucoside,1TMS,isomer #4	CC(C)=CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2065.1	Semi standard non polar	33892256
Prenyl glucoside,2TMS,isomer #1	CC(C)=CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2114.8	Semi standard non polar	33892256
Prenyl glucoside,2TMS,isomer #2	CC(C)=CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2112.6	Semi standard non polar	33892256
Prenyl glucoside,2TMS,isomer #3	CC(C)=CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2113.7	Semi standard non polar	33892256
Prenyl glucoside,2TMS,isomer #4	CC(C)=CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2078.7	Semi standard non polar	33892256
Prenyl glucoside,2TMS,isomer #5	CC(C)=CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2094.9	Semi standard non polar	33892256
Prenyl glucoside,2TMS,isomer #6	CC(C)=CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2089.7	Semi standard non polar	33892256
Prenyl glucoside,3TMS,isomer #1	CC(C)=CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2102.9	Semi standard non polar	33892256
Prenyl glucoside,3TMS,isomer #2	CC(C)=CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2129.3	Semi standard non polar	33892256
Prenyl glucoside,3TMS,isomer #3	CC(C)=CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2095.3	Semi standard non polar	33892256
Prenyl glucoside,3TMS,isomer #4	CC(C)=CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2103.5	Semi standard non polar	33892256
Prenyl glucoside,4TMS,isomer #1	CC(C)=CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2167.6	Semi standard non polar	33892256
Prenyl glucoside,1TBDMS,isomer #1	CC(C)=CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	2325.4	Semi standard non polar	33892256
Prenyl glucoside,1TBDMS,isomer #2	CC(C)=CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2303.2	Semi standard non polar	33892256
Prenyl glucoside,1TBDMS,isomer #3	CC(C)=CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2294.2	Semi standard non polar	33892256
Prenyl glucoside,1TBDMS,isomer #4	CC(C)=CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2310.5	Semi standard non polar	33892256
Prenyl glucoside,2TBDMS,isomer #1	CC(C)=CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2550.9	Semi standard non polar	33892256
Prenyl glucoside,2TBDMS,isomer #2	CC(C)=CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2532.1	Semi standard non polar	33892256
Prenyl glucoside,2TBDMS,isomer #3	CC(C)=CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2551.6	Semi standard non polar	33892256
Prenyl glucoside,2TBDMS,isomer #4	CC(C)=CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	2538.7	Semi standard non polar	33892256
Prenyl glucoside,2TBDMS,isomer #5	CC(C)=CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	2551.4	Semi standard non polar	33892256
Prenyl glucoside,2TBDMS,isomer #6	CC(C)=CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2550.3	Semi standard non polar	33892256
Prenyl glucoside,3TBDMS,isomer #1	CC(C)=CCOC1OC(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	2779.5	Semi standard non polar	33892256
Prenyl glucoside,3TBDMS,isomer #2	CC(C)=CCOC1OC(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	2805.8	Semi standard non polar	33892256
Prenyl glucoside,3TBDMS,isomer #3	CC(C)=CCOC1OC(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	2776.3	Semi standard non polar	33892256
Prenyl glucoside,3TBDMS,isomer #4	CC(C)=CCOC1OC(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	2764.9	Semi standard non polar	33892256
Prenyl glucoside,4TBDMS,isomer #1	CC(C)=CCOC1OC(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	3012.1	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 - Prenyl glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-00lr-8950000000-156e8dc4b5ed9ffc21a4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prenyl glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-00di-5111690000-466e3f7dc0b6bbc5c2c5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prenyl glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prenyl 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 - Prenyl glucoside 10V, Positive-QTOF	splash10-000t-4190000000-e84f97685d3c93bff2cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prenyl glucoside 20V, Positive-QTOF	splash10-014r-9110000000-1af267941b7d7334d6b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prenyl glucoside 40V, Positive-QTOF	splash10-014i-9100000000-1c2c938a59dc95324951	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prenyl glucoside 10V, Negative-QTOF	splash10-0002-6490000000-3101c4371be780ff45ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prenyl glucoside 20V, Negative-QTOF	splash10-03fr-8920000000-0cd169deb2cce0da6717	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prenyl glucoside 40V, Negative-QTOF	splash10-0a4u-9100000000-61737b2a39ef7c77bd2b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prenyl glucoside 10V, Positive-QTOF	splash10-0002-2290000000-25b097f679c25ad7c22e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prenyl glucoside 20V, Positive-QTOF	splash10-014i-9410000000-b8117133a9353b056ccf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prenyl glucoside 40V, Positive-QTOF	splash10-014i-9000000000-841a2ed37f990d91bfbe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prenyl glucoside 10V, Negative-QTOF	splash10-0002-1890000000-f3131eef315da217ba71	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prenyl glucoside 20V, Negative-QTOF	splash10-0002-9460000000-2a7999a4e50f5ca2e096	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prenyl glucoside 40V, Negative-QTOF	splash10-0a4i-9000000000-d7d4884fd4b6c884553c	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

FDB008561

KNApSAcK ID

C00056902

Chemspider ID

Not Available

KEGG Compound ID

C09808

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14239303

PDB ID

Not Available

ChEBI ID

172490

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Prenyl glucoside (HMDB0031876)

MOL for HMDB0031876 (Prenyl glucoside)

3D MOL for HMDB0031876 (Prenyl glucoside)

3D SDF for HMDB0031876 (Prenyl glucoside)

3D-SDF for HMDB0031876 (Prenyl glucoside)

PDB for HMDB0031876 (Prenyl glucoside)

3D PDB for HMDB0031876 (Prenyl glucoside)

SMILES for HMDB0031876 (Prenyl glucoside)

INCHI for HMDB0031876 (Prenyl glucoside)

Structure for HMDB0031876 (Prenyl glucoside)

3D Structure for HMDB0031876 (Prenyl glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra