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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:32 UTC

Update Date

2022-03-07 02:53:34 UTC

HMDB ID

HMDB0033064

Secondary Accession Numbers

HMDB33064

Metabolite Identification

Common Name

(E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside

Description

(E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside 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 (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside.

Structure

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

HMDB0033064
     RDKit          3D
(E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside
 37 37  0  0  0  0  0  0  0  0999 V2000
    3.7879    1.2089   -0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688    0.2311   -0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654   -0.4965    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8423   -0.2500    1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052   -1.5030    0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191   -1.7907    0.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002   -0.7298   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2965   -0.9742    0.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9391    0.2362    0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9069    0.1435    2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8341   -0.8667    1.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5827    0.7453   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6171   -0.0394   -0.7787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319    0.7841   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768    1.1005   -2.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9082   -0.6168   -1.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279   -0.9346   -2.5585 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7656    0.7602   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6570    2.1148   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512    1.4573   -1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775    0.1196   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509    0.8511    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058   -0.8131    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -0.4945    2.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829   -2.4611    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939   -1.1744    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1515    0.2553    0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456    0.9897    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378   -0.1272    2.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164    1.1059    2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6967   -0.4311    1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131    1.7893   -0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4096    0.5434   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466    1.4763   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0259    1.3043   -2.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8047   -1.3094   -1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330   -0.1826   -3.1336 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
  3  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
  4 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
M  END

  Mrv0541 05061306532D          

 17 17  0  0  0  0            999 V2000
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  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  4  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  5  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>
HMDB0033064

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C(/C)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O6/c1-3-6(2)5-16-11-10(15)9(14)8(13)7(4-12)17-11/h3,7-15H,4-5H2,1-2H3/b6-3+

> <INCHI_KEY>
RQSHFEQQQBCYNX-ZZXKWVIFSA-N

> <FORMULA>
C11H20O6

> <MOLECULAR_WEIGHT>
248.2729

> <EXACT_MASS>
248.125988372

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
25.784948458051208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-0.9281666246666669

> <ALOGPS_LOGS>
-0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200070462772917

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210511040753788

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835523050896

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
59.7928

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.93e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033064
     RDKit          3D
(E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside
 37 37  0  0  0  0  0  0  0  0999 V2000
    3.7879    1.2089   -0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688    0.2311   -0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654   -0.4965    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8423   -0.2500    1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052   -1.5030    0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191   -1.7907    0.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002   -0.7298   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2965   -0.9742    0.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9391    0.2362    0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9069    0.1435    2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8341   -0.8667    1.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5827    0.7453   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6171   -0.0394   -0.7787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319    0.7841   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768    1.1005   -2.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9082   -0.6168   -1.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279   -0.9346   -2.5585 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7656    0.7602   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6570    2.1148   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512    1.4573   -1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775    0.1196   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509    0.8511    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058   -0.8131    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -0.4945    2.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829   -2.4611    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939   -1.1744    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1515    0.2553    0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456    0.9897    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378   -0.1272    2.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164    1.1059    2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6967   -0.4311    1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131    1.7893   -0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4096    0.5434   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466    1.4763   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0259    1.3043   -2.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8047   -1.3094   -1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330   -0.1826   -3.1336 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
  3  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
  4 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
M  END

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

COMPND    HMDB0033064
HETATM    1  C1  UNL     1       3.788   1.209  -0.902  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.669   0.231  -0.686  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.665  -0.496   0.396  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.842  -0.250   1.336  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.705  -1.503   0.839  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.619  -1.791   0.073  1.00  0.00           O  
HETATM    7  C6  UNL     1      -0.200  -0.730  -0.126  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.296  -0.974   0.819  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.939   0.236   0.924  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.907   0.144   2.081  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.834  -0.867   1.857  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.583   0.745  -0.321  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.617  -0.039  -0.779  1.00  0.00           O  
HETATM   14  C10 UNL     1      -1.532   0.784  -1.438  1.00  0.00           C  
HETATM   15  O5  UNL     1      -2.077   1.101  -2.657  1.00  0.00           O  
HETATM   16  C11 UNL     1      -0.908  -0.617  -1.423  1.00  0.00           C  
HETATM   17  O6  UNL     1      -0.228  -0.935  -2.558  1.00  0.00           O  
HETATM   18  H1  UNL     1       4.766   0.760  -0.577  1.00  0.00           H  
HETATM   19  H2  UNL     1       3.657   2.115  -0.285  1.00  0.00           H  
HETATM   20  H3  UNL     1       3.851   1.457  -1.971  1.00  0.00           H  
HETATM   21  H4  UNL     1       1.878   0.120  -1.405  1.00  0.00           H  
HETATM   22  H5  UNL     1       4.051   0.851   1.337  1.00  0.00           H  
HETATM   23  H6  UNL     1       4.706  -0.813   0.967  1.00  0.00           H  
HETATM   24  H7  UNL     1       3.560  -0.494   2.380  1.00  0.00           H  
HETATM   25  H8  UNL     1       2.283  -2.461   1.089  1.00  0.00           H  
HETATM   26  H9  UNL     1       1.394  -1.174   1.893  1.00  0.00           H  
HETATM   27  H10 UNL     1       0.151   0.255   0.226  1.00  0.00           H  
HETATM   28  H11 UNL     1      -1.146   0.990   1.204  1.00  0.00           H  
HETATM   29  H12 UNL     1      -2.338  -0.127   2.990  1.00  0.00           H  
HETATM   30  H13 UNL     1      -3.416   1.106   2.275  1.00  0.00           H  
HETATM   31  H14 UNL     1      -4.697  -0.431   1.643  1.00  0.00           H  
HETATM   32  H15 UNL     1      -2.913   1.789  -0.119  1.00  0.00           H  
HETATM   33  H16 UNL     1      -4.410   0.543  -0.895  1.00  0.00           H  
HETATM   34  H17 UNL     1      -0.747   1.476  -1.087  1.00  0.00           H  
HETATM   35  H18 UNL     1      -3.026   1.304  -2.566  1.00  0.00           H  
HETATM   36  H19 UNL     1      -1.805  -1.309  -1.400  1.00  0.00           H  
HETATM   37  H20 UNL     1       0.033  -0.183  -3.134  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3   21
CONECT    3    4    5
CONECT    4   22   23   24
CONECT    5    6   25   26
CONECT    6    7
CONECT    7    8   16   27
CONECT    8    9
CONECT    9   10   12   28
CONECT   10   11   29   30
CONECT   11   31
CONECT   12   13   14   32
CONECT   13   33
CONECT   14   15   16   34
CONECT   15   35
CONECT   16   17   36
CONECT   17   37
END

HMDB0033064
     RDKit          3D
(E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside
 37 37  0  0  0  0  0  0  0  0999 V2000
    3.7879    1.2089   -0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688    0.2311   -0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654   -0.4965    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8423   -0.2500    1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052   -1.5030    0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191   -1.7907    0.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002   -0.7298   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2965   -0.9742    0.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9391    0.2362    0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9069    0.1435    2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8341   -0.8667    1.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5827    0.7453   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6171   -0.0394   -0.7787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319    0.7841   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768    1.1005   -2.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9082   -0.6168   -1.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279   -0.9346   -2.5585 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7656    0.7602   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6570    2.1148   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512    1.4573   -1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775    0.1196   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509    0.8511    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058   -0.8131    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -0.4945    2.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829   -2.4611    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939   -1.1744    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1515    0.2553    0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456    0.9897    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378   -0.1272    2.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164    1.1059    2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6967   -0.4311    1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131    1.7893   -0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4096    0.5434   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466    1.4763   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0259    1.3043   -2.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8047   -1.3094   -1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330   -0.1826   -3.1336 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
  3  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
  4 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(e)-2-Methyl-2-buten-1-ol O-b-D-glucopyranoside	Generator
(e)-2-Methyl-2-buten-1-ol O-β-D-glucopyranoside	Generator

Chemical Formula

C₁₁H₂₀O₆

Average Molecular Weight

248.2729

Monoisotopic Molecular Weight

248.125988372

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

C\C=C(/C)COC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C11H20O6/c1-3-6(2)5-16-11-10(15)9(14)8(13)7(4-12)17-11/h3,7-15H,4-5H2,1-2H3/b6-3+

InChI Key

RQSHFEQQQBCYNX-ZZXKWVIFSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Taste

Sweet

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0033064)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033064)

Source

Endogenous

Endogenous (HMDB: HMDB0033064)

Plant

Plant (HMDB: HMDB0033064)

Animal

Animal (HMDB: HMDB0033064)

Exogenous

Food

Food (HMDB: HMDB0033064)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0033064)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0033064)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0033064)

Lipid metabolism pathway (HMDB: HMDB0033064)

Biochemical process

Lipid transport (HMDB: HMDB0033064)

Role

Biological role

Energy source (HMDB: HMDB0033064)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	55 - 56 °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	99.3 g/L	ALOGPS
logP	-0.92	ALOGPS
logP	-0.93	ChemAxon
logS	-0.4	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	59.79 m³·mol⁻¹	ChemAxon
Polarizability	25.78 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]+	157.452	31661259
DarkChem	[M-H]-	154.035	31661259
DeepCCS	[M+H]+	160.932	30932474
DeepCCS	[M-H]-	158.574	30932474
DeepCCS	[M-2H]-	192.145	30932474
DeepCCS	[M+Na]+	167.177	30932474
AllCCS	[M+H]+	159.5	32859911
AllCCS	[M+H-H2O]+	156.0	32859911
AllCCS	[M+NH4]+	162.8	32859911
AllCCS	[M+Na]+	163.8	32859911
AllCCS	[M-H]-	157.2	32859911
AllCCS	[M+Na-2H]-	157.8	32859911
AllCCS	[M+HCOO]-	158.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside	C\C=C(/C)COC1OC(CO)C(O)C(O)C1O	3699.7	Standard polar	33892256
(E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside	C\C=C(/C)COC1OC(CO)C(O)C(O)C1O	2058.2	Standard non polar	33892256
(E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside	C\C=C(/C)COC1OC(CO)C(O)C(O)C1O	2015.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,1TMS,isomer #1	C/C=C(\C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2104.5	Semi standard non polar	33892256
(E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,1TMS,isomer #2	C/C=C(\C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2067.7	Semi standard non polar	33892256
(E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,1TMS,isomer #3	C/C=C(\C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2064.1	Semi standard non polar	33892256
(E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,1TMS,isomer #4	C/C=C(\C)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2077.8	Semi standard non polar	33892256
(E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,2TMS,isomer #1	C/C=C(\C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2132.6	Semi standard non polar	33892256
(E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,2TMS,isomer #2	C/C=C(\C)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2126.0	Semi standard non polar	33892256
(E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,2TMS,isomer #3	C/C=C(\C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2131.4	Semi standard non polar	33892256
(E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,2TMS,isomer #4	C/C=C(\C)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2095.8	Semi standard non polar	33892256
(E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,2TMS,isomer #5	C/C=C(\C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2107.1	Semi standard non polar	33892256
(E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,2TMS,isomer #6	C/C=C(\C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2105.7	Semi standard non polar	33892256
(E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,3TMS,isomer #1	C/C=C(\C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2138.1	Semi standard non polar	33892256
(E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,3TMS,isomer #2	C/C=C(\C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2167.3	Semi standard non polar	33892256
(E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,3TMS,isomer #3	C/C=C(\C)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2137.8	Semi standard non polar	33892256
(E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,3TMS,isomer #4	C/C=C(\C)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2130.5	Semi standard non polar	33892256
(E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,4TMS,isomer #1	C/C=C(\C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2183.2	Semi standard non polar	33892256
(E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,1TBDMS,isomer #1	C/C=C(\C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	2335.2	Semi standard non polar	33892256
(E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,1TBDMS,isomer #2	C/C=C(\C)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2304.8	Semi standard non polar	33892256
(E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,1TBDMS,isomer #3	C/C=C(\C)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2299.9	Semi standard non polar	33892256
(E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,1TBDMS,isomer #4	C/C=C(\C)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2316.4	Semi standard non polar	33892256
(E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,2TBDMS,isomer #1	C/C=C(\C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2564.1	Semi standard non polar	33892256
(E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,2TBDMS,isomer #2	C/C=C(\C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2548.4	Semi standard non polar	33892256
(E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,2TBDMS,isomer #3	C/C=C(\C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2561.1	Semi standard non polar	33892256
(E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,2TBDMS,isomer #4	C/C=C(\C)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	2552.5	Semi standard non polar	33892256
(E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,2TBDMS,isomer #5	C/C=C(\C)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	2559.1	Semi standard non polar	33892256
(E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,2TBDMS,isomer #6	C/C=C(\C)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2558.1	Semi standard non polar	33892256
(E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,3TBDMS,isomer #1	C/C=C(\C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	2804.1	Semi standard non polar	33892256
(E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,3TBDMS,isomer #2	C/C=C(\C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	2822.4	Semi standard non polar	33892256
(E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,3TBDMS,isomer #3	C/C=C(\C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2797.0	Semi standard non polar	33892256
(E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,3TBDMS,isomer #4	C/C=C(\C)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2788.8	Semi standard non polar	33892256
(E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside,4TBDMS,isomer #1	C/C=C(\C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3025.3	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 - (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-07ji-8940000000-37632c1092e35d3e02a3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside GC-MS (4 TMS) - 70eV, Positive	splash10-00di-6111690000-0dc831524497eef87338	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside 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 - (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside 10V, Positive-QTOF	splash10-014j-8190000000-5a1db7f4b80b1c778309	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside 20V, Positive-QTOF	splash10-014i-9110000000-4edfc94e35499636006f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside 40V, Positive-QTOF	splash10-014i-9100000000-c9863438975f52732cce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside 10V, Negative-QTOF	splash10-0002-5490000000-990201f3dfdcdc2b1bc9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside 20V, Negative-QTOF	splash10-0209-9830000000-73b49c6cbf7303149f1e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside 40V, Negative-QTOF	splash10-0a4u-9100000000-31075e132a7a9810a50c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside 10V, Positive-QTOF	splash10-00kb-4190000000-3cf44aeca1b7373ae2f2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside 20V, Positive-QTOF	splash10-014i-9100000000-2dd0555320e26c34c1f5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside 40V, Positive-QTOF	splash10-014i-9000000000-4fa2c398a73f666d0c5f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside 10V, Negative-QTOF	splash10-0002-0090000000-bd67a168274c20e77a29	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside 20V, Negative-QTOF	splash10-0002-9480000000-4b644b621ecf6480dc9b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside 40V, Negative-QTOF	splash10-0a4i-9100000000-d5ee9b3aa6d7380a544c	2021-09-23	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

FDB011057

KNApSAcK ID

Not Available

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

131751366

PDB ID

Not Available

ChEBI ID

Not Available

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 (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside (HMDB0033064)

MOL for HMDB0033064 ((E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside)

3D MOL for HMDB0033064 ((E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside)

3D SDF for HMDB0033064 ((E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside)

3D-SDF for HMDB0033064 ((E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside)

PDB for HMDB0033064 ((E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside)

3D PDB for HMDB0033064 ((E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside)

SMILES for HMDB0033064 ((E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside)

INCHI for HMDB0033064 ((E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside)

Structure for HMDB0033064 ((E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside)

3D Structure for HMDB0033064 ((E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra