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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:39:20 UTC

Update Date

2022-03-07 02:54:13 UTC

HMDB ID

HMDB0034750

Secondary Accession Numbers

HMDB34750

Metabolite Identification

Common Name

Isopentyl beta-D-glucoside

Description

Isopentyl beta-D-glucoside 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 small amount of articles have been published on Isopentyl beta-D-glucoside.

Structure

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

HMDB0034750
     RDKit          3D
Isopentyl beta-D-glucoside
 39 39  0  0  0  0  0  0  0  0999 V2000
    3.4169    1.3747   -1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678   -0.0312   -0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596    0.0518    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3281   -0.5797   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891    0.2746    1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4899   -0.1512    1.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5431   -0.2572    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808    0.7298    0.9986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391    0.8108    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777    1.9932    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4527    2.1160   -0.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638   -0.4533    0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914   -0.6145    1.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5118   -1.5855   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198   -1.4490   -1.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1773   -1.6119    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499   -2.4276   -0.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    1.4162   -1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635    2.0939   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702    1.6863   -1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -0.6304   -1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    0.0340    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6297   -0.8171    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049    1.0248    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164   -0.6198   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868   -1.6255    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565    0.4612    1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245    1.2801    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405    0.0453   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2169    0.8045   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560    2.9250    0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7129    1.8247    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304    1.6246   -1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3265   -0.4214   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439   -0.0351    2.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239   -2.5580    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182   -2.3144   -2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780   -2.0593    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382   -2.3296   -1.2268 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
 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
  2 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
M  END


  Mrv0541 05061308032D          

 17 17  0  0  0  0            999 V2000
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    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
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    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
   -1.4289    1.6500    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    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
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    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
    0.7145    2.8875    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
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  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>
HMDB0034750

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O6/c1-6(2)3-4-16-11-10(15)9(14)8(13)7(5-12)17-11/h6-15H,3-5H2,1-2H3

> <INCHI_KEY>
PPOCTRFLRHRTTR-UHFFFAOYSA-N

> <FORMULA>
C11H22O6

> <MOLECULAR_WEIGHT>
250.2888

> <EXACT_MASS>
250.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.488436039040867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-0.6784946033333331

> <ALOGPS_LOGS>
-0.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200256641179287

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210987296245976

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083410555857

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
59.0968

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034750
     RDKit          3D
Isopentyl beta-D-glucoside
 39 39  0  0  0  0  0  0  0  0999 V2000
    3.4169    1.3747   -1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678   -0.0312   -0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596    0.0518    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3281   -0.5797   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891    0.2746    1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4899   -0.1512    1.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5431   -0.2572    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808    0.7298    0.9986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391    0.8108    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777    1.9932    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4527    2.1160   -0.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638   -0.4533    0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914   -0.6145    1.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5118   -1.5855   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198   -1.4490   -1.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1773   -1.6119    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499   -2.4276   -0.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    1.4162   -1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635    2.0939   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702    1.6863   -1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -0.6304   -1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    0.0340    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6297   -0.8171    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049    1.0248    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164   -0.6198   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868   -1.6255    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565    0.4612    1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245    1.2801    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405    0.0453   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2169    0.8045   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560    2.9250    0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7129    1.8247    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304    1.6246   -1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3265   -0.4214   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439   -0.0351    2.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239   -2.5580    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182   -2.3144   -2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780   -2.0593    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382   -2.3296   -1.2268 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
 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
  2 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  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       6.668   5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -4.001   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       1.334   5.390   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.334   5.390   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    HMDB0034750
HETATM    1  C1  UNL     1       3.417   1.375  -1.016  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.668  -0.031  -0.479  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.660   0.052   0.624  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.328  -0.580  -0.054  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.689   0.275   1.023  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.490  -0.151   1.457  1.00  0.00           O  
HETATM    7  C6  UNL     1      -0.543  -0.257   0.607  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.481   0.730   0.999  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.539   0.811   0.117  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.378   1.993   0.492  1.00  0.00           C  
HETATM   11  O3  UNL     1      -4.453   2.116  -0.365  1.00  0.00           O  
HETATM   12  C9  UNL     1      -3.364  -0.453   0.343  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.491  -0.615   1.718  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.512  -1.586  -0.184  1.00  0.00           C  
HETATM   15  O5  UNL     1      -2.420  -1.449  -1.551  1.00  0.00           O  
HETATM   16  C11 UNL     1      -1.177  -1.612   0.508  1.00  0.00           C  
HETATM   17  O6  UNL     1      -0.350  -2.428  -0.260  1.00  0.00           O  
HETATM   18  H1  UNL     1       2.512   1.416  -1.635  1.00  0.00           H  
HETATM   19  H2  UNL     1       3.264   2.094  -0.180  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.270   1.686  -1.670  1.00  0.00           H  
HETATM   21  H4  UNL     1       4.098  -0.630  -1.306  1.00  0.00           H  
HETATM   22  H5  UNL     1       5.678   0.034   0.177  1.00  0.00           H  
HETATM   23  H6  UNL     1       4.630  -0.817   1.328  1.00  0.00           H  
HETATM   24  H7  UNL     1       4.605   1.025   1.189  1.00  0.00           H  
HETATM   25  H8  UNL     1       1.616  -0.620  -0.900  1.00  0.00           H  
HETATM   26  H9  UNL     1       2.487  -1.626   0.272  1.00  0.00           H  
HETATM   27  H10 UNL     1       2.456   0.461   1.777  1.00  0.00           H  
HETATM   28  H11 UNL     1       1.524   1.280   0.525  1.00  0.00           H  
HETATM   29  H12 UNL     1      -0.240   0.045  -0.417  1.00  0.00           H  
HETATM   30  H13 UNL     1      -2.217   0.804  -0.932  1.00  0.00           H  
HETATM   31  H14 UNL     1      -2.756   2.925   0.454  1.00  0.00           H  
HETATM   32  H15 UNL     1      -3.713   1.825   1.554  1.00  0.00           H  
HETATM   33  H16 UNL     1      -4.230   1.625  -1.195  1.00  0.00           H  
HETATM   34  H17 UNL     1      -4.327  -0.421  -0.182  1.00  0.00           H  
HETATM   35  H18 UNL     1      -2.844  -0.035   2.222  1.00  0.00           H  
HETATM   36  H19 UNL     1      -3.024  -2.558   0.014  1.00  0.00           H  
HETATM   37  H20 UNL     1      -2.418  -2.314  -2.018  1.00  0.00           H  
HETATM   38  H21 UNL     1      -1.378  -2.059   1.517  1.00  0.00           H  
HETATM   39  H22 UNL     1      -0.538  -2.330  -1.227  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4   21
CONECT    3   22   23   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7
CONECT    7    8   16   29
CONECT    8    9
CONECT    9   10   12   30
CONECT   10   11   31   32
CONECT   11   33
CONECT   12   13   14   34
CONECT   13   35
CONECT   14   15   16   36
CONECT   15   37
CONECT   16   17   38
CONECT   17   39
END

HMDB0034750
     RDKit          3D
Isopentyl beta-D-glucoside
 39 39  0  0  0  0  0  0  0  0999 V2000
    3.4169    1.3747   -1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678   -0.0312   -0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596    0.0518    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3281   -0.5797   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891    0.2746    1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4899   -0.1512    1.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5431   -0.2572    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808    0.7298    0.9986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391    0.8108    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777    1.9932    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4527    2.1160   -0.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638   -0.4533    0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914   -0.6145    1.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5118   -1.5855   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198   -1.4490   -1.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1773   -1.6119    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499   -2.4276   -0.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    1.4162   -1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635    2.0939   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702    1.6863   -1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -0.6304   -1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    0.0340    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6297   -0.8171    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049    1.0248    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164   -0.6198   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868   -1.6255    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565    0.4612    1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245    1.2801    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405    0.0453   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2169    0.8045   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560    2.9250    0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7129    1.8247    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304    1.6246   -1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3265   -0.4214   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439   -0.0351    2.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239   -2.5580    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182   -2.3144   -2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780   -2.0593    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382   -2.3296   -1.2268 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
 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
  2 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Isopentyl b-D-glucoside	Generator
Isopentyl β-D-glucoside	Generator

Chemical Formula

C₁₁H₂₂O₆

Average Molecular Weight

250.2888

Monoisotopic Molecular Weight

250.141638436

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C11H22O6/c1-6(2)3-4-16-11-10(15)9(14)8(13)7(5-12)17-11/h6-15H,3-5H2,1-2H3

InChI Key

PPOCTRFLRHRTTR-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
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Organooxygen compound
Primary alcohol
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

Cell membrane (HMDB: HMDB0034750)

Biofluid or Excreta

Urine (HMDB: HMDB0034750)

Cellular substructure

Extracellular (HMDB: HMDB0034750)
Cytoplasm (HMDB: HMDB0034750)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034750)

Source

Endogenous

Endogenous (HMDB: HMDB0034750)

Plant

Plant (HMDB: HMDB0034750)

Animal

Animal (HMDB: HMDB0034750)

Exogenous

Food

Food (HMDB: HMDB0034750)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034750)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034750)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034750)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034750)

Nutrient

Nutrient (HMDB: HMDB0034750)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	86 - 88 °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	151 g/L	ALOGPS
logP	-0.81	ALOGPS
logP	-0.68	ChemAxon
logS	-0.22	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	5	ChemAxon
Refractivity	59.1 m³·mol⁻¹	ChemAxon
Polarizability	26.49 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]+	158.714	31661259
DarkChem	[M-H]-	153.922	31661259
DeepCCS	[M+H]+	159.602	30932474
DeepCCS	[M-H]-	157.173	30932474
DeepCCS	[M-2H]-	192.406	30932474
DeepCCS	[M+Na]+	168.2	30932474
AllCCS	[M+H]+	159.3	32859911
AllCCS	[M+H-H2O]+	155.8	32859911
AllCCS	[M+NH4]+	162.5	32859911
AllCCS	[M+Na]+	163.4	32859911
AllCCS	[M-H]-	158.6	32859911
AllCCS	[M+Na-2H]-	159.2	32859911
AllCCS	[M+HCOO]-	160.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isopentyl beta-D-glucoside	CC(C)CCOC1OC(CO)C(O)C(O)C1O	3547.0	Standard polar	33892256
Isopentyl beta-D-glucoside	CC(C)CCOC1OC(CO)C(O)C(O)C1O	2005.8	Standard non polar	33892256
Isopentyl beta-D-glucoside	CC(C)CCOC1OC(CO)C(O)C(O)C1O	1983.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isopentyl beta-D-glucoside,1TMS,isomer #1	CC(C)CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2042.8	Semi standard non polar	33892256
Isopentyl beta-D-glucoside,1TMS,isomer #2	CC(C)CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2015.4	Semi standard non polar	33892256
Isopentyl beta-D-glucoside,1TMS,isomer #3	CC(C)CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2002.7	Semi standard non polar	33892256
Isopentyl beta-D-glucoside,1TMS,isomer #4	CC(C)CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2011.8	Semi standard non polar	33892256
Isopentyl beta-D-glucoside,2TMS,isomer #1	CC(C)CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2057.5	Semi standard non polar	33892256
Isopentyl beta-D-glucoside,2TMS,isomer #2	CC(C)CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2055.8	Semi standard non polar	33892256
Isopentyl beta-D-glucoside,2TMS,isomer #3	CC(C)CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2058.3	Semi standard non polar	33892256
Isopentyl beta-D-glucoside,2TMS,isomer #4	CC(C)CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2017.4	Semi standard non polar	33892256
Isopentyl beta-D-glucoside,2TMS,isomer #5	CC(C)CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2034.3	Semi standard non polar	33892256
Isopentyl beta-D-glucoside,2TMS,isomer #6	CC(C)CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2028.7	Semi standard non polar	33892256
Isopentyl beta-D-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	2039.5	Semi standard non polar	33892256
Isopentyl beta-D-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	2078.0	Semi standard non polar	33892256
Isopentyl beta-D-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	2037.9	Semi standard non polar	33892256
Isopentyl beta-D-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	2034.7	Semi standard non polar	33892256
Isopentyl beta-D-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	2129.0	Semi standard non polar	33892256
Isopentyl beta-D-glucoside,1TBDMS,isomer #1	CC(C)CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	2265.0	Semi standard non polar	33892256
Isopentyl beta-D-glucoside,1TBDMS,isomer #2	CC(C)CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2246.2	Semi standard non polar	33892256
Isopentyl beta-D-glucoside,1TBDMS,isomer #3	CC(C)CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2233.1	Semi standard non polar	33892256
Isopentyl beta-D-glucoside,1TBDMS,isomer #4	CC(C)CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2248.3	Semi standard non polar	33892256
Isopentyl beta-D-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	2498.0	Semi standard non polar	33892256
Isopentyl beta-D-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	2480.5	Semi standard non polar	33892256
Isopentyl beta-D-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	2498.7	Semi standard non polar	33892256
Isopentyl beta-D-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	2478.8	Semi standard non polar	33892256
Isopentyl beta-D-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	2496.0	Semi standard non polar	33892256
Isopentyl beta-D-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	2500.7	Semi standard non polar	33892256
Isopentyl beta-D-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	2735.5	Semi standard non polar	33892256
Isopentyl beta-D-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	2762.9	Semi standard non polar	33892256
Isopentyl beta-D-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	2737.6	Semi standard non polar	33892256
Isopentyl beta-D-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	2728.8	Semi standard non polar	33892256
Isopentyl beta-D-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	2979.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isopentyl beta-D-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f89-8950000000-cea7466220d86247eb41	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopentyl beta-D-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-00di-4121490000-9596356ee1e38a22f344	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopentyl beta-D-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 - Isopentyl beta-D-glucoside 10V, Positive-QTOF	splash10-0ue9-4190000000-61a805406c9cbb285eda	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentyl beta-D-glucoside 20V, Positive-QTOF	splash10-00dr-9110000000-6e61e9d1a747cc50b5f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentyl beta-D-glucoside 40V, Positive-QTOF	splash10-00di-9200000000-caf3972c23be574ffcf2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentyl beta-D-glucoside 10V, Negative-QTOF	splash10-0002-6490000000-867c6517252850a75657	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentyl beta-D-glucoside 20V, Negative-QTOF	splash10-03fr-7920000000-8a51bd0549a5a7db5b55	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentyl beta-D-glucoside 40V, Negative-QTOF	splash10-0a4u-9100000000-9879d6df3096cd5ed48d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentyl beta-D-glucoside 10V, Negative-QTOF	splash10-0002-0090000000-2566adb1d01754b32914	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentyl beta-D-glucoside 20V, Negative-QTOF	splash10-0002-9380000000-396acec0f5744493d2d9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentyl beta-D-glucoside 40V, Negative-QTOF	splash10-0a4i-9000000000-bdc5200ec83288c6bdeb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentyl beta-D-glucoside 10V, Positive-QTOF	splash10-0udi-1190000000-d30ef6a6e18db979751d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentyl beta-D-glucoside 20V, Positive-QTOF	splash10-0ab9-9200000000-f418a5e6e8f3bf1ed574	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentyl beta-D-glucoside 40V, Positive-QTOF	splash10-0600-9000000000-a4ddf2b39d4df558a0b1	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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

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

FDB013296

KNApSAcK ID

C00056629

Chemspider ID

16469404

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17978147

PDB ID

Not Available

ChEBI ID

168641

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 Isopentyl beta-D-glucoside (HMDB0034750)

MOL for HMDB0034750 (Isopentyl beta-D-glucoside)

3D MOL for HMDB0034750 (Isopentyl beta-D-glucoside)

3D SDF for HMDB0034750 (Isopentyl beta-D-glucoside)

3D-SDF for HMDB0034750 (Isopentyl beta-D-glucoside)

PDB for HMDB0034750 (Isopentyl beta-D-glucoside)

3D PDB for HMDB0034750 (Isopentyl beta-D-glucoside)

SMILES for HMDB0034750 (Isopentyl beta-D-glucoside)

INCHI for HMDB0034750 (Isopentyl beta-D-glucoside)

Structure for HMDB0034750 (Isopentyl beta-D-glucoside)

3D Structure for HMDB0034750 (Isopentyl beta-D-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra