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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:44:51 UTC

Update Date

2022-03-07 02:53:05 UTC

HMDB ID

HMDB0031688

Secondary Accession Numbers

HMDB31688

Metabolite Identification

Common Name

Hexyl glucoside

Description

Hexyl 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 Hexyl glucoside.

Structure

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

HMDB0031688
     RDKit          3D
Hexyl glucoside
 42 42  0  0  0  0  0  0  0  0999 V2000
    5.5535    0.1741    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5051   -0.3021    0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686   -0.4192    1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -0.9067    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9850    0.0393   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314   -0.4664   -1.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216   -0.6000   -1.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417    0.5140   -0.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009    0.3886    0.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732   -0.0974    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7706    0.7458    2.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728    0.3254    2.6646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220   -0.1720   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883   -1.2503    0.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639   -0.1913   -1.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3112    0.0349   -2.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593    0.9307   -1.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049    1.2718   -2.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5386    0.0152    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4175   -0.4580    2.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3616    1.2357    1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4003    0.4826   -0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944   -1.2713    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    0.5653    1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607   -1.1383    2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428   -0.9463    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3818   -1.9322   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255    1.0483   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9477   -0.0390   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2825   -1.5053   -2.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837    0.0923   -2.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189    1.3764   -0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011   -1.1235    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281    0.7116    2.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173    1.7926    1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0122   -0.6707    2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579    0.7511    0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7912   -1.5363   -0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7340   -1.1802   -1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0149    0.2349   -3.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838    1.8214   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044    1.6544   -3.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
M  END


  Mrv0541 05061306042D          

 18 18  0  0  0  0            999 V2000
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  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 11  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17  6  1  0  0  0  0
 17 12  1  0  0  0  0
 18  8  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031688

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCOC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3

> <INCHI_KEY>
JVAZJLFFSJARQM-UHFFFAOYSA-N

> <FORMULA>
C12H24O6

> <MOLECULAR_WEIGHT>
264.3154

> <EXACT_MASS>
264.1572885

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
28.889643023097154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-0.07637636966666621

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200256715324073

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210987486903672

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834105517934

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
63.7502

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.70e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-hexylgalactopyranoside

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031688
     RDKit          3D
Hexyl glucoside
 42 42  0  0  0  0  0  0  0  0999 V2000
    5.5535    0.1741    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5051   -0.3021    0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686   -0.4192    1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -0.9067    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9850    0.0393   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314   -0.4664   -1.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216   -0.6000   -1.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417    0.5140   -0.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009    0.3886    0.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732   -0.0974    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7706    0.7458    2.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728    0.3254    2.6646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220   -0.1720   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883   -1.2503    0.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639   -0.1913   -1.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3112    0.0349   -2.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593    0.9307   -1.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049    1.2718   -2.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5386    0.0152    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4175   -0.4580    2.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3616    1.2357    1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4003    0.4826   -0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944   -1.2713    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    0.5653    1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607   -1.1383    2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428   -0.9463    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3818   -1.9322   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255    1.0483   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9477   -0.0390   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2825   -1.5053   -2.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837    0.0923   -2.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189    1.3764   -0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011   -1.1235    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281    0.7116    2.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173    1.7926    1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0122   -0.6707    2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579    0.7511    0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7912   -1.5363   -0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7340   -1.1802   -1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0149    0.2349   -3.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838    1.8214   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044    1.6544   -3.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  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   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      16.004   9.240   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      14.671  11.550   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      12.003  13.090   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      12.003   8.470   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5   17                                                       
CONECT    7    8   13                                                       
CONECT    8    7    9   18                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   17   18                                                  
CONECT   13    7                                                            
CONECT   14    9                                                            
CONECT   15   10                                                            
CONECT   16   11                                                            
CONECT   17    6   12                                                       
CONECT   18    8   12                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0031688
HETATM    1  C1  UNL     1       5.553   0.174   1.613  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.505  -0.302   0.616  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.169  -0.419   1.297  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.134  -0.907   0.312  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.985   0.039  -0.854  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.931  -0.466  -1.811  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.322  -0.600  -1.316  1.00  0.00           O  
HETATM    8  C7  UNL     1      -0.942   0.514  -0.844  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.201   0.389   0.468  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.373  -0.097   0.907  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.771   0.746   2.132  1.00  0.00           C  
HETATM   12  O3  UNL     1      -3.973   0.325   2.665  1.00  0.00           O  
HETATM   13  C10 UNL     1      -3.522  -0.172  -0.006  1.00  0.00           C  
HETATM   14  O4  UNL     1      -4.388  -1.250   0.271  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.164  -0.191  -1.477  1.00  0.00           C  
HETATM   16  O5  UNL     1      -4.311   0.035  -2.233  1.00  0.00           O  
HETATM   17  C12 UNL     1      -2.159   0.931  -1.630  1.00  0.00           C  
HETATM   18  O6  UNL     1      -1.905   1.272  -2.923  1.00  0.00           O  
HETATM   19  H1  UNL     1       6.539   0.015   1.170  1.00  0.00           H  
HETATM   20  H2  UNL     1       5.417  -0.458   2.523  1.00  0.00           H  
HETATM   21  H3  UNL     1       5.362   1.236   1.851  1.00  0.00           H  
HETATM   22  H4  UNL     1       4.400   0.483  -0.188  1.00  0.00           H  
HETATM   23  H5  UNL     1       4.794  -1.271   0.178  1.00  0.00           H  
HETATM   24  H6  UNL     1       2.879   0.565   1.734  1.00  0.00           H  
HETATM   25  H7  UNL     1       3.261  -1.138   2.143  1.00  0.00           H  
HETATM   26  H8  UNL     1       1.143  -0.946   0.836  1.00  0.00           H  
HETATM   27  H9  UNL     1       2.382  -1.932  -0.057  1.00  0.00           H  
HETATM   28  H10 UNL     1       1.826   1.048  -0.498  1.00  0.00           H  
HETATM   29  H11 UNL     1       2.948  -0.039  -1.446  1.00  0.00           H  
HETATM   30  H12 UNL     1       1.282  -1.505  -2.098  1.00  0.00           H  
HETATM   31  H13 UNL     1       0.984   0.092  -2.784  1.00  0.00           H  
HETATM   32  H14 UNL     1      -0.219   1.376  -0.968  1.00  0.00           H  
HETATM   33  H15 UNL     1      -2.201  -1.123   1.332  1.00  0.00           H  
HETATM   34  H16 UNL     1      -1.928   0.712   2.836  1.00  0.00           H  
HETATM   35  H17 UNL     1      -2.817   1.793   1.749  1.00  0.00           H  
HETATM   36  H18 UNL     1      -4.012  -0.671   2.513  1.00  0.00           H  
HETATM   37  H19 UNL     1      -4.158   0.751   0.131  1.00  0.00           H  
HETATM   38  H20 UNL     1      -4.791  -1.536  -0.602  1.00  0.00           H  
HETATM   39  H21 UNL     1      -2.734  -1.180  -1.737  1.00  0.00           H  
HETATM   40  H22 UNL     1      -4.015   0.235  -3.160  1.00  0.00           H  
HETATM   41  H23 UNL     1      -2.584   1.821  -1.111  1.00  0.00           H  
HETATM   42  H24 UNL     1      -1.004   1.654  -3.050  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8
CONECT    8    9   17   32
CONECT    9   10
CONECT   10   11   13   33
CONECT   11   12   34   35
CONECT   12   36
CONECT   13   14   15   37
CONECT   14   38
CONECT   15   16   17   39
CONECT   16   40
CONECT   17   18   41
CONECT   18   42
END

HMDB0031688
     RDKit          3D
Hexyl glucoside
 42 42  0  0  0  0  0  0  0  0999 V2000
    5.5535    0.1741    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5051   -0.3021    0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686   -0.4192    1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -0.9067    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9850    0.0393   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314   -0.4664   -1.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216   -0.6000   -1.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417    0.5140   -0.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009    0.3886    0.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732   -0.0974    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7706    0.7458    2.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728    0.3254    2.6646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220   -0.1720   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883   -1.2503    0.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639   -0.1913   -1.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3112    0.0349   -2.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593    0.9307   -1.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049    1.2718   -2.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5386    0.0152    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4175   -0.4580    2.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3616    1.2357    1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4003    0.4826   -0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944   -1.2713    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    0.5653    1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607   -1.1383    2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428   -0.9463    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3818   -1.9322   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255    1.0483   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9477   -0.0390   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2825   -1.5053   -2.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837    0.0923   -2.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189    1.3764   -0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011   -1.1235    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281    0.7116    2.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173    1.7926    1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0122   -0.6707    2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579    0.7511    0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7912   -1.5363   -0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7340   -1.1802   -1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0149    0.2349   -3.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838    1.8214   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044    1.6544   -3.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(-)-N-Hexyl-beta-D-glucopyranoside	HMDB
BHG	HMDB
Hexyl beta-D-glucopyranoside	HMDB
N-Hexyl-beta-D-glucopyranoside	HMDB

Chemical Formula

C₁₂H₂₄O₆

Average Molecular Weight

264.3154

Monoisotopic Molecular Weight

264.1572885

IUPAC Name

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

Traditional Name

β-hexylgalactopyranoside

CAS Registry Number

59080-45-4

SMILES

CCCCCCOC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3

InChI Key

JVAZJLFFSJARQM-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: HMDB0031688)

Biofluid or Excreta

Urine (HMDB: HMDB0031688)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031688)

Source

Endogenous

Endogenous (HMDB: HMDB0031688)

Plant

Plant (HMDB: HMDB0031688)

Animal

Animal (HMDB: HMDB0031688)

Exogenous

Food

Food (HMDB: HMDB0031688)

Fruit

Pome

Malus (Crab apple) (FooDB: FOOD00343)
Pomes (FooDB: FOOD00856)

Citrus

Citrus (FooDB: FOOD00859)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031688)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031688)

Cellular process

Cell signaling (HMDB: HMDB0031688)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031688)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031688)

Nutrient

Nutrient (HMDB: HMDB0031688)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031688)

Emulsifier (HMDB: HMDB0031688)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	51.5 °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	57 g/L	ALOGPS
logP	0.14	ALOGPS
logP	-0.076	ChemAxon
logS	-0.67	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	7	ChemAxon
Refractivity	63.75 m³·mol⁻¹	ChemAxon
Polarizability	28.89 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	162.202	31661259
DarkChem	[M-H]-	158.866	31661259
DeepCCS	[M+H]+	167.346	30932474
DeepCCS	[M-H]-	164.18	30932474
DeepCCS	[M-2H]-	199.866	30932474
DeepCCS	[M+Na]+	175.938	30932474
AllCCS	[M+H]+	163.9	32859911
AllCCS	[M+H-H2O]+	160.6	32859911
AllCCS	[M+NH4]+	166.9	32859911
AllCCS	[M+Na]+	167.8	32859911
AllCCS	[M-H]-	163.9	32859911
AllCCS	[M+Na-2H]-	164.3	32859911
AllCCS	[M+HCOO]-	164.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hexyl glucoside	CCCCCCOC1OC(CO)C(O)C(O)C1O	3316.7	Standard polar	33892256
Hexyl glucoside	CCCCCCOC1OC(CO)C(O)C(O)C1O	2216.8	Standard non polar	33892256
Hexyl glucoside	CCCCCCOC1OC(CO)C(O)C(O)C1O	2102.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hexyl glucoside,1TMS,isomer #1	CCCCCCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2181.5	Semi standard non polar	33892256
Hexyl glucoside,1TMS,isomer #2	CCCCCCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2151.1	Semi standard non polar	33892256
Hexyl glucoside,1TMS,isomer #3	CCCCCCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2143.0	Semi standard non polar	33892256
Hexyl glucoside,1TMS,isomer #4	CCCCCCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2152.7	Semi standard non polar	33892256
Hexyl glucoside,2TMS,isomer #1	CCCCCCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2205.2	Semi standard non polar	33892256
Hexyl glucoside,2TMS,isomer #2	CCCCCCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2204.4	Semi standard non polar	33892256
Hexyl glucoside,2TMS,isomer #3	CCCCCCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2204.1	Semi standard non polar	33892256
Hexyl glucoside,2TMS,isomer #4	CCCCCCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2163.2	Semi standard non polar	33892256
Hexyl glucoside,2TMS,isomer #5	CCCCCCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2179.7	Semi standard non polar	33892256
Hexyl glucoside,2TMS,isomer #6	CCCCCCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2172.4	Semi standard non polar	33892256
Hexyl glucoside,3TMS,isomer #1	CCCCCCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2203.2	Semi standard non polar	33892256
Hexyl glucoside,3TMS,isomer #2	CCCCCCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2244.2	Semi standard non polar	33892256
Hexyl glucoside,3TMS,isomer #3	CCCCCCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2202.6	Semi standard non polar	33892256
Hexyl glucoside,3TMS,isomer #4	CCCCCCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2194.0	Semi standard non polar	33892256
Hexyl glucoside,4TMS,isomer #1	CCCCCCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2289.5	Semi standard non polar	33892256
Hexyl glucoside,1TBDMS,isomer #1	CCCCCCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	2419.7	Semi standard non polar	33892256
Hexyl glucoside,1TBDMS,isomer #2	CCCCCCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2384.5	Semi standard non polar	33892256
Hexyl glucoside,1TBDMS,isomer #3	CCCCCCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2364.3	Semi standard non polar	33892256
Hexyl glucoside,1TBDMS,isomer #4	CCCCCCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2388.0	Semi standard non polar	33892256
Hexyl glucoside,2TBDMS,isomer #1	CCCCCCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2647.6	Semi standard non polar	33892256
Hexyl glucoside,2TBDMS,isomer #2	CCCCCCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2626.3	Semi standard non polar	33892256
Hexyl glucoside,2TBDMS,isomer #3	CCCCCCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2646.9	Semi standard non polar	33892256
Hexyl glucoside,2TBDMS,isomer #4	CCCCCCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	2625.9	Semi standard non polar	33892256
Hexyl glucoside,2TBDMS,isomer #5	CCCCCCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	2642.9	Semi standard non polar	33892256
Hexyl glucoside,2TBDMS,isomer #6	CCCCCCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2641.5	Semi standard non polar	33892256
Hexyl glucoside,3TBDMS,isomer #1	CCCCCCOC1OC(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	2886.2	Semi standard non polar	33892256
Hexyl glucoside,3TBDMS,isomer #2	CCCCCCOC1OC(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	2914.7	Semi standard non polar	33892256
Hexyl glucoside,3TBDMS,isomer #3	CCCCCCOC1OC(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	2887.7	Semi standard non polar	33892256
Hexyl glucoside,3TBDMS,isomer #4	CCCCCCOC1OC(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	2886.2	Semi standard non polar	33892256
Hexyl glucoside,4TBDMS,isomer #1	CCCCCCOC1OC(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	3144.8	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 - Hexyl glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zms-9450000000-ee1354961b2ce47bc8ce	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexyl glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-000i-5222590000-58f6ca920faf69e03dd6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexyl glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexyl 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 - Hexyl glucoside 10V, Positive-QTOF	splash10-014j-3290000000-5bee4be0a2d310c8fd18	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl glucoside 20V, Positive-QTOF	splash10-0f79-9620000000-4d8643bd6a978f09893c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl glucoside 40V, Positive-QTOF	splash10-000m-9200000000-e92b0acb52383ce04616	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl glucoside 10V, Negative-QTOF	splash10-03di-3690000000-87190dacb9c2f681507f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl glucoside 20V, Negative-QTOF	splash10-03di-4920000000-93d69e77acfbcb38c5ec	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl glucoside 40V, Negative-QTOF	splash10-0k96-9300000000-001e14045b337fa957ea	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl glucoside 10V, Positive-QTOF	splash10-014i-2290000000-b50a8fdfb00573f3773f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl glucoside 20V, Positive-QTOF	splash10-0a4r-9310000000-ee880c2302c06c3f4efe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl glucoside 40V, Positive-QTOF	splash10-0a4l-9000000000-35dd6c977ce0b0ce12d5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl glucoside 10V, Negative-QTOF	splash10-03di-0190000000-1cf40420c932b49c7fe5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl glucoside 20V, Negative-QTOF	splash10-03di-9560000000-cbcc7b46cd46844d04a7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl glucoside 40V, Negative-QTOF	splash10-0a4i-9100000000-6308e699d67b788b144b	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)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

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

FDB008351

KNApSAcK ID

C00030817

Chemspider ID

3660932

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4462283

PDB ID

Not Available

ChEBI ID

165499

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 Hexyl glucoside (HMDB0031688)

MOL for HMDB0031688 (Hexyl glucoside)

3D MOL for HMDB0031688 (Hexyl glucoside)

3D SDF for HMDB0031688 (Hexyl glucoside)

3D-SDF for HMDB0031688 (Hexyl glucoside)

PDB for HMDB0031688 (Hexyl glucoside)

3D PDB for HMDB0031688 (Hexyl glucoside)

SMILES for HMDB0031688 (Hexyl glucoside)

INCHI for HMDB0031688 (Hexyl glucoside)

Structure for HMDB0031688 (Hexyl glucoside)

3D Structure for HMDB0031688 (Hexyl glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra