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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:08 UTC

Update Date

2022-03-07 02:53:33 UTC

HMDB ID

HMDB0032992

Secondary Accession Numbers

HMDB32992

Metabolite Identification

Common Name

Furaneol 4-glucoside

Description

Furaneol 4-glucoside belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Furaneol 4-glucoside has been detected, but not quantified in, fruits. This could make furaneol 4-glucoside a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Furaneol 4-glucoside.

Structure

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

HMDB0032992
     RDKit          3D
Furaneol 4-glucoside
 38 39  0  0  0  0  0  0  0  0999 V2000
    2.1653   -0.8607    2.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081   -0.5462    1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471   -0.9605   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -1.7678   -0.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913   -1.2569   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9393   -0.4337    0.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3303   -0.3653    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013    0.4145    2.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794    1.7071    2.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9076    0.2981   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779    1.6978   -0.1374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575   -0.0932   -1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9142   -1.1884   -2.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100   -0.4675   -1.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656    0.7013   -1.4220 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297   -0.4170   -1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726   -0.7960   -2.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3368    0.7254   -0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711    0.9896   -1.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    0.2407    0.6725 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907   -1.0208    3.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287   -0.0077    2.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645   -1.7891    2.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986   -2.0969   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449   -1.3918    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9037    0.4979    2.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432   -0.1113    3.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4872    2.1319    2.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9850   -0.0331   -0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9213    2.1570   -1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    0.7567   -2.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709   -1.7822   -1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452   -1.1023   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3935    1.2552   -2.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6615    1.5965   -0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4597    0.4335   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3442    0.7898   -2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7813    2.0953   -1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20  2  1  0
 14  5  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  5 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
 19 38  1  0
M  END


  Mrv0541 05061306502D          

 20 21  0  0  0  0            999 V2000
    0.8443    3.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052    1.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767    6.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898    5.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5744    5.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875    5.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0160    4.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314    4.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921    5.7608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459    6.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9721    5.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291    3.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    2.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183    4.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598    3.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18  4  1  0  0  0  0
 18  5  1  0  0  0  0
 19  6  1  0  0  0  0
 19 12  1  0  0  0  0
 20 11  1  0  0  0  0
 20 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032992

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(C)=C(OC2OC(CO)C(O)C(O)C2O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O8/c1-4-7(14)11(5(2)18-4)20-12-10(17)9(16)8(15)6(3-13)19-12/h4,6,8-10,12-13,15-17H,3H2,1-2H3

> <INCHI_KEY>
ZCBCXLRKTUDKOP-UHFFFAOYSA-N

> <FORMULA>
C12H18O8

> <MOLECULAR_WEIGHT>
290.2665

> <EXACT_MASS>
290.100167552

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
27.82614381509794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.22

> <JCHEM_LOGP>
-2.0923720660000003

> <ALOGPS_LOGS>
-0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.2000153237473

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.143526308620322

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092368361397

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
65.706

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-furan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032992
     RDKit          3D
Furaneol 4-glucoside
 38 39  0  0  0  0  0  0  0  0999 V2000
    2.1653   -0.8607    2.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081   -0.5462    1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471   -0.9605   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -1.7678   -0.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913   -1.2569   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9393   -0.4337    0.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3303   -0.3653    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013    0.4145    2.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794    1.7071    2.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9076    0.2981   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779    1.6978   -0.1374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575   -0.0932   -1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9142   -1.1884   -2.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100   -0.4675   -1.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656    0.7013   -1.4220 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297   -0.4170   -1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726   -0.7960   -2.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3368    0.7254   -0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711    0.9896   -1.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    0.2407    0.6725 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907   -1.0208    3.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287   -0.0077    2.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645   -1.7891    2.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986   -2.0969   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449   -1.3918    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9037    0.4979    2.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432   -0.1113    3.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4872    2.1319    2.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9850   -0.0331   -0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9213    2.1570   -1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    0.7567   -2.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709   -1.7822   -1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452   -1.1023   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3935    1.2552   -2.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6615    1.5965   -0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4597    0.4335   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3442    0.7898   -2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7813    2.0953   -1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20  2  1  0
 14  5  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  5 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
 19 38  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.576   6.156   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.810   2.969   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.197  11.229   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.111   5.680   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.905   4.215   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.341  10.199   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.135   6.585   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.806  10.675   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.950   9.644   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.630   8.138   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.380   5.680   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.165   7.662   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.732  10.753   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.135   8.125   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -5.126  12.181   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -7.415  10.120   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -6.774   7.108   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.365   4.215   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.021   8.693   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.845   6.156   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6   13                                                       
CONECT    4    1    7   18                                                  
CONECT    5    2   11   18                                                  
CONECT    6    3    8   19                                                  
CONECT    7    4   11   14                                                  
CONECT    8    6    9   15                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   12   17                                                  
CONECT   11    5    7   20                                                  
CONECT   12   10   19   20                                                  
CONECT   13    3                                                            
CONECT   14    7                                                            
CONECT   15    8                                                            
CONECT   16    9                                                            
CONECT   17   10                                                            
CONECT   18    4    5                                                       
CONECT   19    6   12                                                       
CONECT   20   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0032992
HETATM    1  C1  UNL     1       2.165  -0.861   2.471  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.508  -0.546   1.063  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.847  -0.961  -0.021  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.706  -1.768  -0.071  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.591  -1.257  -0.161  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.939  -0.434   0.910  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.330  -0.365   0.927  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.801   0.415   2.152  1.00  0.00           C  
HETATM    9  O3  UNL     1      -2.279   1.707   2.109  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.908   0.298  -0.284  1.00  0.00           C  
HETATM   11  O4  UNL     1      -2.978   1.698  -0.137  1.00  0.00           O  
HETATM   12  C8  UNL     1      -2.257  -0.093  -1.570  1.00  0.00           C  
HETATM   13  O5  UNL     1      -2.914  -1.188  -2.155  1.00  0.00           O  
HETATM   14  C9  UNL     1      -0.810  -0.467  -1.426  1.00  0.00           C  
HETATM   15  O6  UNL     1      -0.066   0.701  -1.422  1.00  0.00           O  
HETATM   16  C10 UNL     1       2.530  -0.417  -1.191  1.00  0.00           C  
HETATM   17  O7  UNL     1       2.473  -0.796  -2.390  1.00  0.00           O  
HETATM   18  C11 UNL     1       3.337   0.725  -0.632  1.00  0.00           C  
HETATM   19  C12 UNL     1       4.571   0.990  -1.422  1.00  0.00           C  
HETATM   20  O8  UNL     1       3.589   0.241   0.672  1.00  0.00           O  
HETATM   21  H1  UNL     1       3.091  -1.021   3.074  1.00  0.00           H  
HETATM   22  H2  UNL     1       1.629  -0.008   2.962  1.00  0.00           H  
HETATM   23  H3  UNL     1       1.565  -1.789   2.570  1.00  0.00           H  
HETATM   24  H4  UNL     1      -1.299  -2.097  -0.164  1.00  0.00           H  
HETATM   25  H5  UNL     1      -2.745  -1.392   0.991  1.00  0.00           H  
HETATM   26  H6  UNL     1      -3.904   0.498   2.071  1.00  0.00           H  
HETATM   27  H7  UNL     1      -2.543  -0.111   3.089  1.00  0.00           H  
HETATM   28  H8  UNL     1      -2.487   2.132   2.990  1.00  0.00           H  
HETATM   29  H9  UNL     1      -3.985  -0.033  -0.351  1.00  0.00           H  
HETATM   30  H10 UNL     1      -2.921   2.157  -1.021  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.389   0.757  -2.283  1.00  0.00           H  
HETATM   32  H12 UNL     1      -3.171  -1.782  -1.385  1.00  0.00           H  
HETATM   33  H13 UNL     1      -0.545  -1.102  -2.298  1.00  0.00           H  
HETATM   34  H14 UNL     1      -0.393   1.255  -2.183  1.00  0.00           H  
HETATM   35  H15 UNL     1       2.662   1.597  -0.557  1.00  0.00           H  
HETATM   36  H16 UNL     1       5.460   0.434  -1.067  1.00  0.00           H  
HETATM   37  H17 UNL     1       4.344   0.790  -2.498  1.00  0.00           H  
HETATM   38  H18 UNL     1       4.781   2.095  -1.363  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    3   20
CONECT    3    4   16
CONECT    4    5
CONECT    5    6   14   24
CONECT    6    7
CONECT    7    8   10   25
CONECT    8    9   26   27
CONECT    9   28
CONECT   10   11   12   29
CONECT   11   30
CONECT   12   13   14   31
CONECT   13   32
CONECT   14   15   33
CONECT   15   34
CONECT   16   17   17   18
CONECT   18   19   20   35
CONECT   19   36   37   38
END

HMDB0032992
     RDKit          3D
Furaneol 4-glucoside
 38 39  0  0  0  0  0  0  0  0999 V2000
    2.1653   -0.8607    2.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081   -0.5462    1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471   -0.9605   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -1.7678   -0.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913   -1.2569   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9393   -0.4337    0.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3303   -0.3653    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013    0.4145    2.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794    1.7071    2.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9076    0.2981   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779    1.6978   -0.1374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575   -0.0932   -1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9142   -1.1884   -2.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100   -0.4675   -1.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656    0.7013   -1.4220 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297   -0.4170   -1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726   -0.7960   -2.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3368    0.7254   -0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711    0.9896   -1.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    0.2407    0.6725 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907   -1.0208    3.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287   -0.0077    2.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645   -1.7891    2.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986   -2.0969   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449   -1.3918    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9037    0.4979    2.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432   -0.1113    3.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4872    2.1319    2.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9850   -0.0331   -0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9213    2.1570   -1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    0.7567   -2.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709   -1.7822   -1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452   -1.1023   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3935    1.2552   -2.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6615    1.5965   -0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4597    0.4335   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3442    0.7898   -2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7813    2.0953   -1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20  2  1  0
 14  5  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  5 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
 19 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,5-Dimethyl-4-hydroxy-3(2H)-furanone beta-D-glucopyranoside	HMDB
Furaneol beta-D-glucopyranoside	HMDB

Chemical Formula

C₁₂H₁₈O₈

Average Molecular Weight

290.2665

Monoisotopic Molecular Weight

290.100167552

IUPAC Name

2,5-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydrofuran-3-one

Traditional Name

2,5-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-furan-3-one

CAS Registry Number

121063-56-7

SMILES

CC1OC(C)=C(OC2OC(CO)C(O)C(O)C2O)C1=O

InChI Identifier

InChI=1S/C12H18O8/c1-4-7(14)11(5(2)18-4)20-12-10(17)9(16)8(15)6(3-13)19-12/h4,6,8-10,12-13,15-17H,3H2,1-2H3

InChI Key

ZCBCXLRKTUDKOP-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
3-furanone
Monosaccharide
Oxane
Dihydrofuran
Vinylogous ester
Cyclic ketone
Secondary alcohol
Ketone
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Primary alcohol
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032992)
Cytoplasm (HMDB: HMDB0032992)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032992)

Source

Exogenous

Food

Food (HMDB: HMDB0032992)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0032992)

Not Available

Nutrient (HMDB: HMDB0032992)

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	122 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-2.1	ChemAxon
logS	-0.38	ALOGPS
pKa (Strongest Acidic)	8.14	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	65.71 m³·mol⁻¹	ChemAxon
Polarizability	27.83 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	166.339	31661259
DarkChem	[M-H]-	163.665	31661259
DeepCCS	[M+H]+	166.738	30932474
DeepCCS	[M-H]-	164.38	30932474
DeepCCS	[M-2H]-	197.265	30932474
DeepCCS	[M+Na]+	172.831	30932474
AllCCS	[M+H]+	166.7	32859911
AllCCS	[M+H-H2O]+	163.3	32859911
AllCCS	[M+NH4]+	169.8	32859911
AllCCS	[M+Na]+	170.7	32859911
AllCCS	[M-H]-	165.4	32859911
AllCCS	[M+Na-2H]-	165.2	32859911
AllCCS	[M+HCOO]-	165.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Furaneol 4-glucoside	CC1OC(C)=C(OC2OC(CO)C(O)C(O)C2O)C1=O	3781.0	Standard polar	33892256
Furaneol 4-glucoside	CC1OC(C)=C(OC2OC(CO)C(O)C(O)C2O)C1=O	2306.2	Standard non polar	33892256
Furaneol 4-glucoside	CC1OC(C)=C(OC2OC(CO)C(O)C(O)C2O)C1=O	2359.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Furaneol 4-glucoside,1TMS,isomer #1	CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(=O)C(C)O1	2413.0	Semi standard non polar	33892256
Furaneol 4-glucoside,1TMS,isomer #2	CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(=O)C(C)O1	2432.9	Semi standard non polar	33892256
Furaneol 4-glucoside,1TMS,isomer #3	CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(=O)C(C)O1	2437.4	Semi standard non polar	33892256
Furaneol 4-glucoside,1TMS,isomer #4	CC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(=O)C(C)O1	2440.0	Semi standard non polar	33892256
Furaneol 4-glucoside,1TMS,isomer #5	CC1=C(OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)=C(C)O1	2476.0	Semi standard non polar	33892256
Furaneol 4-glucoside,2TMS,isomer #1	CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(=O)C(C)O1	2437.4	Semi standard non polar	33892256
Furaneol 4-glucoside,2TMS,isomer #10	CC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)O1	2492.1	Semi standard non polar	33892256
Furaneol 4-glucoside,2TMS,isomer #2	CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(=O)C(C)O1	2464.8	Semi standard non polar	33892256
Furaneol 4-glucoside,2TMS,isomer #3	CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(=O)C(C)O1	2442.4	Semi standard non polar	33892256
Furaneol 4-glucoside,2TMS,isomer #4	CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C)=C(C)O1	2496.5	Semi standard non polar	33892256
Furaneol 4-glucoside,2TMS,isomer #5	CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(=O)C(C)O1	2454.9	Semi standard non polar	33892256
Furaneol 4-glucoside,2TMS,isomer #6	CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(=O)C(C)O1	2452.2	Semi standard non polar	33892256
Furaneol 4-glucoside,2TMS,isomer #7	CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)=C(C)O1	2483.3	Semi standard non polar	33892256
Furaneol 4-glucoside,2TMS,isomer #8	CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)C(C)O1	2458.5	Semi standard non polar	33892256
Furaneol 4-glucoside,2TMS,isomer #9	CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C(C)O1	2481.4	Semi standard non polar	33892256
Furaneol 4-glucoside,3TMS,isomer #1	CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(=O)C(C)O1	2469.1	Semi standard non polar	33892256
Furaneol 4-glucoside,3TMS,isomer #10	CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)O1	2500.3	Semi standard non polar	33892256
Furaneol 4-glucoside,3TMS,isomer #2	CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(=O)C(C)O1	2472.8	Semi standard non polar	33892256
Furaneol 4-glucoside,3TMS,isomer #3	CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)=C(C)O1	2520.0	Semi standard non polar	33892256
Furaneol 4-glucoside,3TMS,isomer #4	CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)C(C)O1	2455.9	Semi standard non polar	33892256
Furaneol 4-glucoside,3TMS,isomer #5	CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C(C)O1	2511.6	Semi standard non polar	33892256
Furaneol 4-glucoside,3TMS,isomer #6	CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)O1	2504.0	Semi standard non polar	33892256
Furaneol 4-glucoside,3TMS,isomer #7	CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)C(C)O1	2459.0	Semi standard non polar	33892256
Furaneol 4-glucoside,3TMS,isomer #8	CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C(C)O1	2502.5	Semi standard non polar	33892256
Furaneol 4-glucoside,3TMS,isomer #9	CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)O1	2495.4	Semi standard non polar	33892256
Furaneol 4-glucoside,4TMS,isomer #1	CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)C(C)O1	2484.4	Semi standard non polar	33892256
Furaneol 4-glucoside,4TMS,isomer #2	CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C(C)O1	2499.0	Semi standard non polar	33892256
Furaneol 4-glucoside,4TMS,isomer #3	CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)O1	2515.3	Semi standard non polar	33892256
Furaneol 4-glucoside,4TMS,isomer #4	CC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)O1	2487.5	Semi standard non polar	33892256
Furaneol 4-glucoside,4TMS,isomer #5	CC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)O1	2471.7	Semi standard non polar	33892256
Furaneol 4-glucoside,5TMS,isomer #1	CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)O1	2538.8	Semi standard non polar	33892256
Furaneol 4-glucoside,5TMS,isomer #1	CC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)O1	2475.1	Standard non polar	33892256
Furaneol 4-glucoside,1TBDMS,isomer #1	CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(=O)C(C)O1	2644.5	Semi standard non polar	33892256
Furaneol 4-glucoside,1TBDMS,isomer #2	CC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(=O)C(C)O1	2669.9	Semi standard non polar	33892256
Furaneol 4-glucoside,1TBDMS,isomer #3	CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(=O)C(C)O1	2680.1	Semi standard non polar	33892256
Furaneol 4-glucoside,1TBDMS,isomer #4	CC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(=O)C(C)O1	2674.8	Semi standard non polar	33892256
Furaneol 4-glucoside,1TBDMS,isomer #5	CC1=C(OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)=C(C)O1	2735.4	Semi standard non polar	33892256
Furaneol 4-glucoside,2TBDMS,isomer #1	CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(=O)C(C)O1	2898.1	Semi standard non polar	33892256
Furaneol 4-glucoside,2TBDMS,isomer #10	CC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C)O1	2967.7	Semi standard non polar	33892256
Furaneol 4-glucoside,2TBDMS,isomer #2	CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(=O)C(C)O1	2911.2	Semi standard non polar	33892256
Furaneol 4-glucoside,2TBDMS,isomer #3	CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(=O)C(C)O1	2897.4	Semi standard non polar	33892256
Furaneol 4-glucoside,2TBDMS,isomer #4	CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)=C(C)O1	2955.6	Semi standard non polar	33892256
Furaneol 4-glucoside,2TBDMS,isomer #5	CC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(=O)C(C)O1	2914.2	Semi standard non polar	33892256
Furaneol 4-glucoside,2TBDMS,isomer #6	CC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(=O)C(C)O1	2913.7	Semi standard non polar	33892256
Furaneol 4-glucoside,2TBDMS,isomer #7	CC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)=C(C)O1	2971.6	Semi standard non polar	33892256
Furaneol 4-glucoside,2TBDMS,isomer #8	CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(=O)C(C)O1	2919.4	Semi standard non polar	33892256
Furaneol 4-glucoside,2TBDMS,isomer #9	CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)=C(C)O1	2959.9	Semi standard non polar	33892256
Furaneol 4-glucoside,3TBDMS,isomer #1	CC1=C(OC2OC(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)C2O)C(=O)C(C)O1	3150.6	Semi standard non polar	33892256
Furaneol 4-glucoside,3TBDMS,isomer #10	CC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C)O1	3194.5	Semi standard non polar	33892256
Furaneol 4-glucoside,3TBDMS,isomer #2	CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(=O)C(C)O1	3156.9	Semi standard non polar	33892256
Furaneol 4-glucoside,3TBDMS,isomer #3	CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)=C(C)O1	3184.4	Semi standard non polar	33892256
Furaneol 4-glucoside,3TBDMS,isomer #4	CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(=O)C(C)O1	3149.7	Semi standard non polar	33892256
Furaneol 4-glucoside,3TBDMS,isomer #5	CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)=C(C)O1	3192.2	Semi standard non polar	33892256
Furaneol 4-glucoside,3TBDMS,isomer #6	CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C)O1	3173.0	Semi standard non polar	33892256
Furaneol 4-glucoside,3TBDMS,isomer #7	CC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(=O)C(C)O1	3172.1	Semi standard non polar	33892256
Furaneol 4-glucoside,3TBDMS,isomer #8	CC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)=C(C)O1	3200.6	Semi standard non polar	33892256
Furaneol 4-glucoside,3TBDMS,isomer #9	CC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C)O1	3199.8	Semi standard non polar	33892256
Furaneol 4-glucoside,4TBDMS,isomer #1	CC1=C(OC2OC(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)C2O[Si](C)(C)C(C)(C)C)C(=O)C(C)O1	3386.1	Semi standard non polar	33892256
Furaneol 4-glucoside,4TBDMS,isomer #2	CC1=C(OC2OC(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)C2O)C(O[Si](C)(C)C(C)(C)C)=C(C)O1	3436.9	Semi standard non polar	33892256
Furaneol 4-glucoside,4TBDMS,isomer #3	CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C)O1	3432.3	Semi standard non polar	33892256
Furaneol 4-glucoside,4TBDMS,isomer #4	CC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C)O1	3402.5	Semi standard non polar	33892256
Furaneol 4-glucoside,4TBDMS,isomer #5	CC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C)O1	3419.4	Semi standard non polar	33892256
Furaneol 4-glucoside,5TBDMS,isomer #1	CC1=C(OC2OC(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)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C)O1	3638.4	Semi standard non polar	33892256
Furaneol 4-glucoside,5TBDMS,isomer #1	CC1=C(OC2OC(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)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C)O1	3345.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Furaneol 4-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-7490000000-61e4046f05215038e786	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Furaneol 4-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-03di-2111390000-df20ed65cc7d6ce4ca6d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Furaneol 4-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 - Furaneol 4-glucoside 10V, Positive-QTOF	splash10-004l-1960000000-08e8de229e9fcd82bd52	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furaneol 4-glucoside 20V, Positive-QTOF	splash10-004i-2910000000-0cadd7c28e7a5d5931b2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furaneol 4-glucoside 40V, Positive-QTOF	splash10-002g-9400000000-e1ef08867a9a9b9820f6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furaneol 4-glucoside 10V, Negative-QTOF	splash10-002r-2890000000-5489d4954d98117880f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furaneol 4-glucoside 20V, Negative-QTOF	splash10-004i-1910000000-35a942f598b5f45512f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furaneol 4-glucoside 40V, Negative-QTOF	splash10-03fr-8900000000-54411a4e382cb4588b12	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furaneol 4-glucoside 10V, Negative-QTOF	splash10-002r-0790000000-17fdd7eefd97c5d4889f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furaneol 4-glucoside 20V, Negative-QTOF	splash10-001i-9250000000-54971e7427b753369f8c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furaneol 4-glucoside 40V, Negative-QTOF	splash10-0536-9000000000-a0541eed40346ed59a45	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furaneol 4-glucoside 10V, Positive-QTOF	splash10-004i-0920000000-9ee8e0b250029e415406	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furaneol 4-glucoside 20V, Positive-QTOF	splash10-006w-2930000000-17d2204fb16ecbe0aaf6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furaneol 4-glucoside 40V, Positive-QTOF	splash10-00kf-8930000000-1779411692fc3c7c7bf7	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)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB010981

KNApSAcK ID

C00036464

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14259114

PDB ID

Not Available

ChEBI ID

169238

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 Furaneol 4-glucoside (HMDB0032992)

MOL for HMDB0032992 (Furaneol 4-glucoside)

3D MOL for HMDB0032992 (Furaneol 4-glucoside)

3D SDF for HMDB0032992 (Furaneol 4-glucoside)

3D-SDF for HMDB0032992 (Furaneol 4-glucoside)

PDB for HMDB0032992 (Furaneol 4-glucoside)

3D PDB for HMDB0032992 (Furaneol 4-glucoside)

SMILES for HMDB0032992 (Furaneol 4-glucoside)

INCHI for HMDB0032992 (Furaneol 4-glucoside)

Structure for HMDB0032992 (Furaneol 4-glucoside)

3D Structure for HMDB0032992 (Furaneol 4-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra