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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:51:14 UTC

Update Date

2022-03-07 02:56:55 UTC

HMDB ID

HMDB0041187

Secondary Accession Numbers

HMDB41187

Metabolite Identification

Common Name

(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside

Description

(Z)-2-Methyl-2-butene-1,4-diol 4-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 (Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside.

Structure

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

HMDB0041187
     RDKit          3D
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside
 38 38  0  0  0  0  0  0  0  0999 V2000
    4.7851    1.8493   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707    0.8794    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7975    0.4075   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142   -0.5180   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161    0.2237   -0.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136   -0.5366   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327    0.0788    0.9533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049   -0.2374    1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593    1.0638    1.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287    1.6681    2.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108   -1.0374    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5539   -1.1672    0.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856   -0.3799   -1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562   -0.8889   -2.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6469   -1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975   -1.9622   -1.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909    0.5613    1.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010   -0.2964    2.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3574    2.2867   -1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    1.3265   -0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8841    2.6626    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8212    0.7891   -1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348   -0.8814    0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692   -1.3856   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380   -1.5206    0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741   -0.8235    2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3237    0.8868    1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0606    1.7230    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499    1.5778    2.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7342   -2.0575    0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575   -2.0021    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169    0.7124   -1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1256   -0.7597   -3.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696    0.0173   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102   -2.0598   -2.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895    1.4901    2.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0380    0.1165    1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318   -1.1596    2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  2 17  1  0
 17 18  1  0
 15  6  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
M  END

  Mrv0541 05061312272D          

 18 18  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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   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  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  2  0  0  0  0
  6  4  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  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17  3  1  0  0  0  0
 17 11  1  0  0  0  0
 18  7  1  0  0  0  0
 18 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041187

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O7/c1-6(4-12)2-3-17-11-10(16)9(15)8(14)7(5-13)18-11/h2,7-16H,3-5H2,1H3/b6-2-

> <INCHI_KEY>
MTNPSFBFGZMJPZ-KXFIGUGUSA-N

> <FORMULA>
C11H20O7

> <MOLECULAR_WEIGHT>
264.2723

> <EXACT_MASS>
264.120902994

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
26.34281749417901

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.88

> <JCHEM_LOGP>
-2.2089377813333333

> <ALOGPS_LOGS>
-0.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.195792904091029

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210032300392717

> <JCHEM_PKA_STRONGEST_BASIC>
-2.730305733002833

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
61.567499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.48e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041187
     RDKit          3D
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside
 38 38  0  0  0  0  0  0  0  0999 V2000
    4.7851    1.8493   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707    0.8794    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7975    0.4075   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142   -0.5180   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161    0.2237   -0.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136   -0.5366   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327    0.0788    0.9533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049   -0.2374    1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593    1.0638    1.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287    1.6681    2.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108   -1.0374    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5539   -1.1672    0.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856   -0.3799   -1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562   -0.8889   -2.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6469   -1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975   -1.9622   -1.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909    0.5613    1.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010   -0.2964    2.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3574    2.2867   -1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    1.3265   -0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8841    2.6626    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8212    0.7891   -1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348   -0.8814    0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692   -1.3856   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380   -1.5206    0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741   -0.8235    2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3237    0.8868    1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0606    1.7230    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499    1.5778    2.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7342   -2.0575    0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575   -2.0021    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169    0.7124   -1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1256   -0.7597   -3.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696    0.0173   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102   -2.0598   -2.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895    1.4901    2.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0380    0.1165    1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318   -1.1596    2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  2 17  1  0
 17 18  1  0
 15  6  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   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   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334   3.850   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  -0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    3    6                                                       
CONECT    3    2   17                                                       
CONECT    4    6   12                                                       
CONECT    5    7   13                                                       
CONECT    6    1    2    4                                                  
CONECT    7    5    8   18                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   17   18                                                  
CONECT   12    4                                                            
CONECT   13    5                                                            
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16   10                                                            
CONECT   17    3   11                                                       
CONECT   18    7   11                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0041187
HETATM    1  C1  UNL     1       4.785   1.849  -0.452  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.771   0.879   0.196  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.797   0.408  -0.530  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.714  -0.518  -0.162  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.516   0.224  -0.402  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.614  -0.537  -0.093  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.233   0.079   0.953  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.505  -0.237   1.240  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.259   1.064   1.532  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.629   1.668   2.619  1.00  0.00           O  
HETATM   11  C8  UNL     1      -3.211  -1.037   0.191  1.00  0.00           C  
HETATM   12  O4  UNL     1      -4.554  -1.167   0.410  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.886  -0.380  -1.135  1.00  0.00           C  
HETATM   14  O5  UNL     1      -3.656  -0.889  -2.161  1.00  0.00           O  
HETATM   15  C10 UNL     1      -1.414  -0.647  -1.354  1.00  0.00           C  
HETATM   16  O6  UNL     1      -1.297  -1.962  -1.812  1.00  0.00           O  
HETATM   17  C11 UNL     1       3.991   0.561   1.598  1.00  0.00           C  
HETATM   18  O7  UNL     1       3.101  -0.296   2.175  1.00  0.00           O  
HETATM   19  H1  UNL     1       4.357   2.287  -1.353  1.00  0.00           H  
HETATM   20  H2  UNL     1       5.716   1.327  -0.663  1.00  0.00           H  
HETATM   21  H3  UNL     1       4.884   2.663   0.297  1.00  0.00           H  
HETATM   22  H4  UNL     1       2.821   0.789  -1.600  1.00  0.00           H  
HETATM   23  H5  UNL     1       1.635  -0.881   0.834  1.00  0.00           H  
HETATM   24  H6  UNL     1       1.669  -1.386  -0.900  1.00  0.00           H  
HETATM   25  H7  UNL     1      -0.238  -1.521   0.259  1.00  0.00           H  
HETATM   26  H8  UNL     1      -2.574  -0.824   2.197  1.00  0.00           H  
HETATM   27  H9  UNL     1      -4.324   0.887   1.684  1.00  0.00           H  
HETATM   28  H10 UNL     1      -3.061   1.723   0.653  1.00  0.00           H  
HETATM   29  H11 UNL     1      -1.650   1.578   2.505  1.00  0.00           H  
HETATM   30  H12 UNL     1      -2.734  -2.057   0.187  1.00  0.00           H  
HETATM   31  H13 UNL     1      -4.758  -2.002   0.908  1.00  0.00           H  
HETATM   32  H14 UNL     1      -3.017   0.712  -1.119  1.00  0.00           H  
HETATM   33  H15 UNL     1      -3.126  -0.760  -3.006  1.00  0.00           H  
HETATM   34  H16 UNL     1      -1.070   0.017  -2.167  1.00  0.00           H  
HETATM   35  H17 UNL     1      -0.510  -2.060  -2.425  1.00  0.00           H  
HETATM   36  H18 UNL     1       3.990   1.490   2.236  1.00  0.00           H  
HETATM   37  H19 UNL     1       5.038   0.116   1.694  1.00  0.00           H  
HETATM   38  H20 UNL     1       3.532  -1.160   2.404  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    3   17
CONECT    3    4   22
CONECT    4    5   23   24
CONECT    5    6
CONECT    6    7   15   25
CONECT    7    8
CONECT    8    9   11   26
CONECT    9   10   27   28
CONECT   10   29
CONECT   11   12   13   30
CONECT   12   31
CONECT   13   14   15   32
CONECT   14   33
CONECT   15   16   34
CONECT   16   35
CONECT   17   18   36   37
CONECT   18   38
END

HMDB0041187
     RDKit          3D
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside
 38 38  0  0  0  0  0  0  0  0999 V2000
    4.7851    1.8493   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707    0.8794    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7975    0.4075   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142   -0.5180   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161    0.2237   -0.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136   -0.5366   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327    0.0788    0.9533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049   -0.2374    1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593    1.0638    1.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287    1.6681    2.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108   -1.0374    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5539   -1.1672    0.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856   -0.3799   -1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562   -0.8889   -2.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.6469   -1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975   -1.9622   -1.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909    0.5613    1.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010   -0.2964    2.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3574    2.2867   -1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    1.3265   -0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8841    2.6626    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8212    0.7891   -1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348   -0.8814    0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692   -1.3856   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380   -1.5206    0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741   -0.8235    2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3237    0.8868    1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0606    1.7230    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499    1.5778    2.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7342   -2.0575    0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575   -2.0021    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169    0.7124   -1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1256   -0.7597   -3.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696    0.0173   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102   -2.0598   -2.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895    1.4901    2.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0380    0.1165    1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318   -1.1596    2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  2 17  1  0
 17 18  1  0
 15  6  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(Z)-2-Methyl-2-butene-1,4-diol 4-O-b-D-glucopyranoside	Generator
(Z)-2-Methyl-2-butene-1,4-diol 4-O-β-D-glucopyranoside	Generator
(Z)-2-Methyl-2-butene-1,4-diol 4-O-b-D-glucoside	Generator
(Z)-2-Methyl-2-butene-1,4-diol 4-O-β-D-glucoside	Generator

Chemical Formula

C₁₁H₂₀O₇

Average Molecular Weight

264.2723

Monoisotopic Molecular Weight

264.120902994

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C11H20O7/c1-6(4-12)2-3-17-11-10(16)9(15)8(14)7(5-13)18-11/h2,7-16H,3-5H2,1H3/b6-2-

InChI Key

MTNPSFBFGZMJPZ-KXFIGUGUSA-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

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0041187)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041187)

Source

Endogenous

Endogenous (HMDB: HMDB0041187)

Plant

Plant (HMDB: HMDB0041187)

Animal

Animal (HMDB: HMDB0041187)

Exogenous

Food

Food (HMDB: HMDB0041187)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0041187)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0041187)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0041187)

Lipid metabolism pathway (HMDB: HMDB0041187)

Biochemical process

Lipid transport (HMDB: HMDB0041187)

Role

Biological role

Energy source (HMDB: HMDB0041187)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	74.8 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-2.2	ChemAxon
logS	-0.55	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	119.61 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	61.57 m³·mol⁻¹	ChemAxon
Polarizability	26.34 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]+	161.451	31661259
DarkChem	[M-H]-	155.915	31661259
DeepCCS	[M+H]+	171.406	30932474
DeepCCS	[M-H]-	169.048	30932474
DeepCCS	[M-2H]-	202.012	30932474
DeepCCS	[M+Na]+	177.703	30932474
AllCCS	[M+H]+	161.7	32859911
AllCCS	[M+H-H2O]+	158.3	32859911
AllCCS	[M+NH4]+	164.9	32859911
AllCCS	[M+Na]+	165.8	32859911
AllCCS	[M-H]-	159.9	32859911
AllCCS	[M+Na-2H]-	160.4	32859911
AllCCS	[M+HCOO]-	161.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside	C\C(CO)=C\COC1OC(CO)C(O)C(O)C1O	4153.2	Standard polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside	C\C(CO)=C\COC1OC(CO)C(O)C(O)C1O	2384.9	Standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside	C\C(CO)=C\COC1OC(CO)C(O)C(O)C1O	2293.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,1TMS,isomer #1	C/C(=C/COC1OC(CO)C(O)C(O)C1O)CO[Si](C)(C)C	2351.2	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,1TMS,isomer #2	C/C(=C/COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)CO	2346.4	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,1TMS,isomer #3	C/C(=C/COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)CO	2311.2	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,1TMS,isomer #4	C/C(=C/COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)CO	2301.9	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,1TMS,isomer #5	C/C(=C/COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)CO	2308.8	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,2TMS,isomer #1	C/C(=C/COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)CO[Si](C)(C)C	2348.3	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,2TMS,isomer #10	C/C(=C/COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CO	2314.5	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,2TMS,isomer #2	C/C(=C/COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)CO[Si](C)(C)C	2341.7	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,2TMS,isomer #3	C/C(=C/COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)CO[Si](C)(C)C	2325.5	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,2TMS,isomer #4	C/C(=C/COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)CO[Si](C)(C)C	2337.1	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,2TMS,isomer #5	C/C(=C/COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)CO	2337.6	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,2TMS,isomer #6	C/C(=C/COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)CO	2332.0	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,2TMS,isomer #7	C/C(=C/COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)CO	2333.0	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,2TMS,isomer #8	C/C(=C/COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CO	2306.8	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,2TMS,isomer #9	C/C(=C/COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CO	2307.6	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,3TMS,isomer #1	C/C(=C/COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)CO[Si](C)(C)C	2321.5	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,3TMS,isomer #10	C/C(=C/COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CO	2338.6	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,3TMS,isomer #2	C/C(=C/COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)CO[Si](C)(C)C	2307.1	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,3TMS,isomer #3	C/C(=C/COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)CO[Si](C)(C)C	2318.6	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,3TMS,isomer #4	C/C(=C/COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CO[Si](C)(C)C	2320.1	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,3TMS,isomer #5	C/C(=C/COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CO[Si](C)(C)C	2338.5	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,3TMS,isomer #6	C/C(=C/COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CO[Si](C)(C)C	2331.7	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,3TMS,isomer #7	C/C(=C/COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CO	2346.5	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,3TMS,isomer #8	C/C(=C/COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CO	2357.7	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,3TMS,isomer #9	C/C(=C/COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CO	2340.6	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,4TMS,isomer #1	C/C(=C/COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CO[Si](C)(C)C	2311.7	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,4TMS,isomer #2	C/C(=C/COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CO[Si](C)(C)C	2337.8	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,4TMS,isomer #3	C/C(=C/COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CO[Si](C)(C)C	2302.5	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,4TMS,isomer #4	C/C(=C/COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CO[Si](C)(C)C	2297.7	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,4TMS,isomer #5	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)CO	2368.4	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,5TMS,isomer #1	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)CO[Si](C)(C)C	2352.5	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,1TBDMS,isomer #1	C/C(=C/COC1OC(CO)C(O)C(O)C1O)CO[Si](C)(C)C(C)(C)C	2579.9	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,1TBDMS,isomer #2	C/C(=C/COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)CO	2559.9	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,1TBDMS,isomer #3	C/C(=C/COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CO	2554.4	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,1TBDMS,isomer #4	C/C(=C/COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CO	2547.4	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,1TBDMS,isomer #5	C/C(=C/COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CO	2556.3	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,2TBDMS,isomer #1	C/C(=C/COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)CO[Si](C)(C)C(C)(C)C	2770.1	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,2TBDMS,isomer #10	C/C(=C/COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)CO	2761.9	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,2TBDMS,isomer #2	C/C(=C/COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CO[Si](C)(C)C(C)(C)C	2778.8	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,2TBDMS,isomer #3	C/C(=C/COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CO[Si](C)(C)C(C)(C)C	2767.7	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,2TBDMS,isomer #4	C/C(=C/COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	2782.3	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,2TBDMS,isomer #5	C/C(=C/COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CO	2759.4	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,2TBDMS,isomer #6	C/C(=C/COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CO	2745.4	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,2TBDMS,isomer #7	C/C(=C/COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CO	2753.1	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,2TBDMS,isomer #8	C/C(=C/COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)CO	2757.0	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,2TBDMS,isomer #9	C/C(=C/COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)CO	2757.3	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,3TBDMS,isomer #1	C/C(=C/COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CO[Si](C)(C)C(C)(C)C	2989.2	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,3TBDMS,isomer #10	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)CO	2955.3	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,3TBDMS,isomer #2	C/C(=C/COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CO[Si](C)(C)C(C)(C)C	2972.9	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,3TBDMS,isomer #3	C/C(=C/COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	2988.1	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,3TBDMS,isomer #4	C/C(=C/COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)CO[Si](C)(C)C(C)(C)C	2982.9	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,3TBDMS,isomer #5	C/C(=C/COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	2997.7	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,3TBDMS,isomer #6	C/C(=C/COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	2997.9	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,3TBDMS,isomer #7	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)CO	2968.5	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,3TBDMS,isomer #8	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)CO	2983.3	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,3TBDMS,isomer #9	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)CO	2972.7	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,4TBDMS,isomer #1	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)CO[Si](C)(C)C(C)(C)C	3190.3	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,4TBDMS,isomer #2	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)CO[Si](C)(C)C(C)(C)C	3221.4	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,4TBDMS,isomer #3	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)CO[Si](C)(C)C(C)(C)C	3188.4	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,4TBDMS,isomer #4	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)CO[Si](C)(C)C(C)(C)C	3175.1	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,4TBDMS,isomer #5	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)CO	3172.7	Semi standard non polar	33892256
(Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside,5TBDMS,isomer #1	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)CO[Si](C)(C)C(C)(C)C	3397.4	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 - (Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0feb-6790000000-9c0f644f82dbc8d3e846	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside GC-MS (5 TMS) - 70eV, Positive	splash10-0bt9-2200249000-23ba202635301d995b74	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-2-Methyl-2-butene-1,4-diol 4-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 - (Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside 10V, Positive-QTOF	splash10-00kb-2190000000-3150beafa03ea91067c8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside 20V, Positive-QTOF	splash10-000j-9220000000-914cdabc0988734694c5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside 40V, Positive-QTOF	splash10-000i-9210000000-ac8b654f9183c69057bc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside 10V, Negative-QTOF	splash10-03di-2590000000-2852ddb6d7601c76341b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside 20V, Negative-QTOF	splash10-03fr-6930000000-37cac3c63cd30511509d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside 40V, Negative-QTOF	splash10-0kfx-9300000000-da7add04a1d3fbaae098	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside 10V, Negative-QTOF	splash10-03di-0190000000-7a324338e6b064e7aab6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside 20V, Negative-QTOF	splash10-03e9-9370000000-0b230c61adc02bcf9785	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside 40V, Negative-QTOF	splash10-0a4i-9110000000-affff57b7754fc3dc23d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside 10V, Positive-QTOF	splash10-014i-2290000000-26a3d812156ebe984c3b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside 20V, Positive-QTOF	splash10-000i-9410000000-d03c7dd4f9aaffed6be6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside 40V, Positive-QTOF	splash10-07vi-9800000000-e232701b3c2662fdeae3	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB021083

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

131753063

PDB ID

Not Available

ChEBI ID

168030

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 (Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside (HMDB0041187)

MOL for HMDB0041187 ((Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside)

3D MOL for HMDB0041187 ((Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside)

3D SDF for HMDB0041187 ((Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside)

3D-SDF for HMDB0041187 ((Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside)

PDB for HMDB0041187 ((Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside)

3D PDB for HMDB0041187 ((Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside)

SMILES for HMDB0041187 ((Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside)

INCHI for HMDB0041187 ((Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside)

Structure for HMDB0041187 ((Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside)

3D Structure for HMDB0041187 ((Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-Glucopyranoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra