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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:24:40 UTC

Update Date

2022-03-07 02:56:45 UTC

HMDB ID

HMDB0040822

Secondary Accession Numbers

HMDB40822

Metabolite Identification

Common Name

2,3-Butanediol glucoside

Description

2,3-Butanediol glucoside belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. 2,3-Butanediol glucoside has been detected, but not quantified in, herbs and spices. This could make 2,3-butanediol glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,3-Butanediol glucoside.

Structure

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

HMDB0040822
     RDKit          3D
2,3-Butanediol glucoside
 37 37  0  0  0  0  0  0  0  0999 V2000
    4.2976    0.6467    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    0.7631   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055    1.8965   -0.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321   -0.4939   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8474   -1.6863   -0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229   -0.3675   -0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709   -0.3719   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802    0.8892   -0.1780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068    0.9871    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659    2.4182    0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286    3.1832    1.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498    0.0673    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019    0.3016    0.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599   -1.3459    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3189   -2.3042   -0.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120   -1.4913   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2797   -1.5952   -1.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1036    0.8913   -0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3104    1.3178    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368   -0.3753    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312    0.8708   -1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131    2.6265    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396   -0.5774    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597   -1.3588   -1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -2.4454   -1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6210   -2.0954   -0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810   -0.4746    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116    0.6011    1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5494    2.7319   -0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756    2.4535    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633    4.0560    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124    0.2320   -1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7158   -0.5252    0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569   -1.4631    1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120   -3.0549    0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618   -2.4300    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782   -2.4773   -1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  4 23  1  0
  5 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 05061312092D          

 17 17  0  0  0  0            999 V2000
   -0.7145   -2.8875    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
    2.1434    1.2375    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    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   -2.8875    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
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  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  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16  5  1  0  0  0  0
 16 10  1  0  0  0  0
 17  6  1  0  0  0  0
 17 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040822

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C(C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O7/c1-4(12)5(2)16-10-9(15)8(14)7(13)6(3-11)17-10/h4-15H,3H2,1-2H3

> <INCHI_KEY>
ZLXYJEYKAQYNPV-UHFFFAOYSA-N

> <FORMULA>
C10H20O7

> <MOLECULAR_WEIGHT>
252.2616

> <EXACT_MASS>
252.120902994

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
25.088267733852497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3-hydroxybutan-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.36

> <JCHEM_LOGP>
-2.146364677

> <ALOGPS_LOGS>
0.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.18145947163174

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20828733073796

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083552053791

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
55.804500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3-hydroxybutan-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040822
     RDKit          3D
2,3-Butanediol glucoside
 37 37  0  0  0  0  0  0  0  0999 V2000
    4.2976    0.6467    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    0.7631   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055    1.8965   -0.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321   -0.4939   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8474   -1.6863   -0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229   -0.3675   -0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709   -0.3719   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802    0.8892   -0.1780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068    0.9871    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659    2.4182    0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286    3.1832    1.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498    0.0673    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019    0.3016    0.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599   -1.3459    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3189   -2.3042   -0.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120   -1.4913   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2797   -1.5952   -1.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1036    0.8913   -0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3104    1.3178    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368   -0.3753    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312    0.8708   -1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131    2.6265    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396   -0.5774    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597   -1.3588   -1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -2.4454   -1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6210   -2.0954   -0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810   -0.4746    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116    0.6011    1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5494    2.7319   -0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756    2.4535    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633    4.0560    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124    0.2320   -1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7158   -0.5252    0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569   -1.4631    1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120   -3.0549    0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618   -2.4300    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782   -2.4773   -1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  4 23  1  0
  5 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  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -4.620   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.334  -5.390   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    4                                                            
CONECT    2    5                                                            
CONECT    3    6   11                                                       
CONECT    4    1    5   12                                                  
CONECT    5    2    4   16                                                  
CONECT    6    3    7   17                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   16   17                                                  
CONECT   11    3                                                            
CONECT   12    4                                                            
CONECT   13    7                                                            
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16    5   10                                                       
CONECT   17    6   10                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0040822
HETATM    1  C1  UNL     1       4.298   0.647   0.241  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.954   0.763  -0.479  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.305   1.896  -0.045  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.132  -0.494  -0.196  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.847  -1.686  -0.796  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.923  -0.368  -0.869  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.171  -0.372  -0.033  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.780   0.889  -0.178  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.907   0.987   0.637  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.366   2.418   0.671  1.00  0.00           C  
HETATM   11  O4  UNL     1      -1.329   3.183   1.183  1.00  0.00           O  
HETATM   12  C8  UNL     1      -2.950   0.067   0.021  1.00  0.00           C  
HETATM   13  O5  UNL     1      -4.202   0.302   0.546  1.00  0.00           O  
HETATM   14  C9  UNL     1      -2.460  -1.346   0.255  1.00  0.00           C  
HETATM   15  O6  UNL     1      -3.319  -2.304  -0.236  1.00  0.00           O  
HETATM   16  C10 UNL     1      -1.112  -1.491  -0.391  1.00  0.00           C  
HETATM   17  O7  UNL     1      -1.280  -1.595  -1.774  1.00  0.00           O  
HETATM   18  H1  UNL     1       5.104   0.891  -0.473  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.310   1.318   1.122  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.437  -0.375   0.612  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.131   0.871  -1.574  1.00  0.00           H  
HETATM   22  H5  UNL     1       2.913   2.627   0.223  1.00  0.00           H  
HETATM   23  H6  UNL     1       2.040  -0.577   0.886  1.00  0.00           H  
HETATM   24  H7  UNL     1       3.260  -1.359  -1.775  1.00  0.00           H  
HETATM   25  H8  UNL     1       2.056  -2.445  -1.036  1.00  0.00           H  
HETATM   26  H9  UNL     1       3.621  -2.095  -0.122  1.00  0.00           H  
HETATM   27  H10 UNL     1       0.081  -0.475   1.036  1.00  0.00           H  
HETATM   28  H11 UNL     1      -1.612   0.601   1.633  1.00  0.00           H  
HETATM   29  H12 UNL     1      -2.549   2.732  -0.371  1.00  0.00           H  
HETATM   30  H13 UNL     1      -3.276   2.453   1.308  1.00  0.00           H  
HETATM   31  H14 UNL     1      -1.363   4.056   0.745  1.00  0.00           H  
HETATM   32  H15 UNL     1      -2.912   0.232  -1.095  1.00  0.00           H  
HETATM   33  H16 UNL     1      -4.716  -0.525   0.490  1.00  0.00           H  
HETATM   34  H17 UNL     1      -2.357  -1.463   1.374  1.00  0.00           H  
HETATM   35  H18 UNL     1      -3.412  -3.055   0.417  1.00  0.00           H  
HETATM   36  H19 UNL     1      -0.662  -2.430   0.011  1.00  0.00           H  
HETATM   37  H20 UNL     1      -1.678  -2.477  -1.966  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4   21
CONECT    3   22
CONECT    4    5    6   23
CONECT    5   24   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

HMDB0040822
     RDKit          3D
2,3-Butanediol glucoside
 37 37  0  0  0  0  0  0  0  0999 V2000
    4.2976    0.6467    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    0.7631   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055    1.8965   -0.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321   -0.4939   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8474   -1.6863   -0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229   -0.3675   -0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709   -0.3719   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802    0.8892   -0.1780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068    0.9871    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659    2.4182    0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286    3.1832    1.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498    0.0673    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019    0.3016    0.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599   -1.3459    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3189   -2.3042   -0.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120   -1.4913   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2797   -1.5952   -1.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1036    0.8913   -0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3104    1.3178    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368   -0.3753    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312    0.8708   -1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131    2.6265    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396   -0.5774    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597   -1.3588   -1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -2.4454   -1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6210   -2.0954   -0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810   -0.4746    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116    0.6011    1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5494    2.7319   -0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756    2.4535    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633    4.0560    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124    0.2320   -1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7158   -0.5252    0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569   -1.4631    1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120   -3.0549    0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618   -2.4300    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782   -2.4773   -1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  4 23  1  0
  5 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
Acetoin glucoside	HMDB
beta-D-Glucopyranoside, 2-hydroxy-1-methylpropyl	HMDB

Chemical Formula

C₁₀H₂₀O₇

Average Molecular Weight

252.2616

Monoisotopic Molecular Weight

252.120902994

IUPAC Name

2-[(3-hydroxybutan-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-[(3-hydroxybutan-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

146763-54-4

SMILES

CC(O)C(C)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C10H20O7/c1-4(12)5(2)16-10-9(15)8(14)7(13)6(3-11)17-10/h4-15H,3H2,1-2H3

InChI Key

ZLXYJEYKAQYNPV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Oxane
Monosaccharide
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040822)
Cytoplasm (HMDB: HMDB0040822)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040822)

Source

Exogenous

Exogenous (HMDB: HMDB0040822)

Food

Food (HMDB: HMDB0040822)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0040822)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040822)

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	298 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-2.1	ChemAxon
logS	0.07	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	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	4	ChemAxon
Refractivity	55.8 m³·mol⁻¹	ChemAxon
Polarizability	25.09 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]+	160.266	31661259
DarkChem	[M-H]-	152.874	31661259
DeepCCS	[M+H]+	158.81	30932474
DeepCCS	[M-H]-	156.452	30932474
DeepCCS	[M-2H]-	190.384	30932474
DeepCCS	[M+Na]+	165.458	30932474
AllCCS	[M+H]+	158.8	32859911
AllCCS	[M+H-H2O]+	155.4	32859911
AllCCS	[M+NH4]+	162.0	32859911
AllCCS	[M+Na]+	163.0	32859911
AllCCS	[M-H]-	156.2	32859911
AllCCS	[M+Na-2H]-	156.7	32859911
AllCCS	[M+HCOO]-	157.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,3-Butanediol glucoside	CC(O)C(C)OC1OC(CO)C(O)C(O)C1O	4139.0	Standard polar	33892256
2,3-Butanediol glucoside	CC(O)C(C)OC1OC(CO)C(O)C(O)C1O	2219.4	Standard non polar	33892256
2,3-Butanediol glucoside	CC(O)C(C)OC1OC(CO)C(O)C(O)C1O	2038.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,3-Butanediol glucoside,1TMS,isomer #1	CC(OC1OC(CO)C(O)C(O)C1O)C(C)O[Si](C)(C)C	2196.1	Semi standard non polar	33892256
2,3-Butanediol glucoside,1TMS,isomer #2	CC(O)C(C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2157.8	Semi standard non polar	33892256
2,3-Butanediol glucoside,1TMS,isomer #3	CC(O)C(C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2143.4	Semi standard non polar	33892256
2,3-Butanediol glucoside,1TMS,isomer #4	CC(O)C(C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2127.8	Semi standard non polar	33892256
2,3-Butanediol glucoside,1TMS,isomer #5	CC(O)C(C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2142.3	Semi standard non polar	33892256
2,3-Butanediol glucoside,2TMS,isomer #1	CC(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(C)O[Si](C)(C)C	2186.5	Semi standard non polar	33892256
2,3-Butanediol glucoside,2TMS,isomer #10	CC(O)C(C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2140.2	Semi standard non polar	33892256
2,3-Butanediol glucoside,2TMS,isomer #2	CC(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(C)O[Si](C)(C)C	2169.8	Semi standard non polar	33892256
2,3-Butanediol glucoside,2TMS,isomer #3	CC(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(C)O[Si](C)(C)C	2168.9	Semi standard non polar	33892256
2,3-Butanediol glucoside,2TMS,isomer #4	CC(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(C)O[Si](C)(C)C	2173.2	Semi standard non polar	33892256
2,3-Butanediol glucoside,2TMS,isomer #5	CC(O)C(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2155.4	Semi standard non polar	33892256
2,3-Butanediol glucoside,2TMS,isomer #6	CC(O)C(C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2146.5	Semi standard non polar	33892256
2,3-Butanediol glucoside,2TMS,isomer #7	CC(O)C(C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2147.4	Semi standard non polar	33892256
2,3-Butanediol glucoside,2TMS,isomer #8	CC(O)C(C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2137.6	Semi standard non polar	33892256
2,3-Butanediol glucoside,2TMS,isomer #9	CC(O)C(C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2134.2	Semi standard non polar	33892256
2,3-Butanediol glucoside,3TMS,isomer #1	CC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C(C)O[Si](C)(C)C	2122.8	Semi standard non polar	33892256
2,3-Butanediol glucoside,3TMS,isomer #10	CC(O)C(C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2127.8	Semi standard non polar	33892256
2,3-Butanediol glucoside,3TMS,isomer #2	CC(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(C)O[Si](C)(C)C	2120.0	Semi standard non polar	33892256
2,3-Butanediol glucoside,3TMS,isomer #3	CC(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(C)O[Si](C)(C)C	2113.9	Semi standard non polar	33892256
2,3-Butanediol glucoside,3TMS,isomer #4	CC(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(C)O[Si](C)(C)C	2133.5	Semi standard non polar	33892256
2,3-Butanediol glucoside,3TMS,isomer #5	CC(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(C)O[Si](C)(C)C	2126.4	Semi standard non polar	33892256
2,3-Butanediol glucoside,3TMS,isomer #6	CC(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)O[Si](C)(C)C	2127.1	Semi standard non polar	33892256
2,3-Butanediol glucoside,3TMS,isomer #7	CC(O)C(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2103.6	Semi standard non polar	33892256
2,3-Butanediol glucoside,3TMS,isomer #8	CC(O)C(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2106.1	Semi standard non polar	33892256
2,3-Butanediol glucoside,3TMS,isomer #9	CC(O)C(C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2089.6	Semi standard non polar	33892256
2,3-Butanediol glucoside,4TMS,isomer #1	CC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(C)O[Si](C)(C)C	2097.3	Semi standard non polar	33892256
2,3-Butanediol glucoside,4TMS,isomer #2	CC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(C)O[Si](C)(C)C	2086.8	Semi standard non polar	33892256
2,3-Butanediol glucoside,4TMS,isomer #3	CC(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)O[Si](C)(C)C	2071.6	Semi standard non polar	33892256
2,3-Butanediol glucoside,4TMS,isomer #4	CC(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)O[Si](C)(C)C	2095.3	Semi standard non polar	33892256
2,3-Butanediol glucoside,4TMS,isomer #5	CC(O)C(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2083.3	Semi standard non polar	33892256
2,3-Butanediol glucoside,5TMS,isomer #1	CC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)O[Si](C)(C)C	2063.6	Semi standard non polar	33892256
2,3-Butanediol glucoside,1TBDMS,isomer #1	CC(OC1OC(CO)C(O)C(O)C1O)C(C)O[Si](C)(C)C(C)(C)C	2431.8	Semi standard non polar	33892256
2,3-Butanediol glucoside,1TBDMS,isomer #2	CC(O)C(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	2386.3	Semi standard non polar	33892256
2,3-Butanediol glucoside,1TBDMS,isomer #3	CC(O)C(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2381.5	Semi standard non polar	33892256
2,3-Butanediol glucoside,1TBDMS,isomer #4	CC(O)C(C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2366.7	Semi standard non polar	33892256
2,3-Butanediol glucoside,1TBDMS,isomer #5	CC(O)C(C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2378.7	Semi standard non polar	33892256
2,3-Butanediol glucoside,2TBDMS,isomer #1	CC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C(C)O[Si](C)(C)C(C)(C)C	2612.7	Semi standard non polar	33892256
2,3-Butanediol glucoside,2TBDMS,isomer #10	CC(O)C(C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2579.0	Semi standard non polar	33892256
2,3-Butanediol glucoside,2TBDMS,isomer #2	CC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(C)O[Si](C)(C)C(C)(C)C	2612.6	Semi standard non polar	33892256
2,3-Butanediol glucoside,2TBDMS,isomer #3	CC(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(C)O[Si](C)(C)C(C)(C)C	2614.8	Semi standard non polar	33892256
2,3-Butanediol glucoside,2TBDMS,isomer #4	CC(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C	2613.1	Semi standard non polar	33892256
2,3-Butanediol glucoside,2TBDMS,isomer #5	CC(O)C(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2586.5	Semi standard non polar	33892256
2,3-Butanediol glucoside,2TBDMS,isomer #6	CC(O)C(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2578.0	Semi standard non polar	33892256
2,3-Butanediol glucoside,2TBDMS,isomer #7	CC(O)C(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2573.3	Semi standard non polar	33892256
2,3-Butanediol glucoside,2TBDMS,isomer #8	CC(O)C(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	2583.0	Semi standard non polar	33892256
2,3-Butanediol glucoside,2TBDMS,isomer #9	CC(O)C(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	2572.9	Semi standard non polar	33892256
2,3-Butanediol glucoside,3TBDMS,isomer #1	CC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(C)O[Si](C)(C)C(C)(C)C	2811.2	Semi standard non polar	33892256
2,3-Butanediol glucoside,3TBDMS,isomer #10	CC(O)C(C)OC1OC(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	2770.8	Semi standard non polar	33892256
2,3-Butanediol glucoside,3TBDMS,isomer #2	CC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(C)O[Si](C)(C)C(C)(C)C	2797.1	Semi standard non polar	33892256
2,3-Butanediol glucoside,3TBDMS,isomer #3	CC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C	2806.9	Semi standard non polar	33892256
2,3-Butanediol glucoside,3TBDMS,isomer #4	CC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(C)O[Si](C)(C)C(C)(C)C	2805.7	Semi standard non polar	33892256
2,3-Butanediol glucoside,3TBDMS,isomer #5	CC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C	2815.7	Semi standard non polar	33892256
2,3-Butanediol glucoside,3TBDMS,isomer #6	CC(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C	2810.3	Semi standard non polar	33892256
2,3-Butanediol glucoside,3TBDMS,isomer #7	CC(O)C(C)OC1OC(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	2800.5	Semi standard non polar	33892256
2,3-Butanediol glucoside,3TBDMS,isomer #8	CC(O)C(C)OC1OC(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	2793.8	Semi standard non polar	33892256
2,3-Butanediol glucoside,3TBDMS,isomer #9	CC(O)C(C)OC1OC(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	2782.3	Semi standard non polar	33892256
2,3-Butanediol glucoside,4TBDMS,isomer #1	CC(OC1OC(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)C(C)O[Si](C)(C)C(C)(C)C	3008.0	Semi standard non polar	33892256
2,3-Butanediol glucoside,4TBDMS,isomer #2	CC(OC1OC(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)C(C)O[Si](C)(C)C(C)(C)C	3012.2	Semi standard non polar	33892256
2,3-Butanediol glucoside,4TBDMS,isomer #3	CC(OC1OC(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)C(C)O[Si](C)(C)C(C)(C)C	2999.2	Semi standard non polar	33892256
2,3-Butanediol glucoside,4TBDMS,isomer #4	CC(OC1OC(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)C(C)O[Si](C)(C)C(C)(C)C	2998.4	Semi standard non polar	33892256
2,3-Butanediol glucoside,4TBDMS,isomer #5	CC(O)C(C)OC1OC(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	2987.8	Semi standard non polar	33892256
2,3-Butanediol glucoside,5TBDMS,isomer #1	CC(OC1OC(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)C(C)O[Si](C)(C)C(C)(C)C	3197.4	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 - 2,3-Butanediol glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0mca-9650000000-36bd6521859b8657ae45	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Butanediol glucoside GC-MS (5 TMS) - 70eV, Positive	splash10-0002-1300290000-682374af57489f2a2de2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Butanediol 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 - 2,3-Butanediol glucoside 10V, Positive-QTOF	splash10-0fdx-9170000000-3d1989f3fcecf641ed1b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Butanediol glucoside 20V, Positive-QTOF	splash10-00dl-9100000000-80eb74c536f2839dff7d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Butanediol glucoside 40V, Positive-QTOF	splash10-00di-9100000000-60804ca7eabac91daee5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Butanediol glucoside 10V, Negative-QTOF	splash10-0udr-7490000000-ab3ff1eecebc401b7381	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Butanediol glucoside 20V, Negative-QTOF	splash10-0079-9310000000-9c50063d83ab46524e5a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Butanediol glucoside 40V, Negative-QTOF	splash10-00di-9100000000-b5bd6a3b605566938cfa	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Butanediol glucoside 10V, Negative-QTOF	splash10-0udi-1090000000-9c36433b0041b6627f91	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Butanediol glucoside 20V, Negative-QTOF	splash10-0w2l-9550000000-0ad283d8a8311c8896de	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Butanediol glucoside 40V, Negative-QTOF	splash10-052f-9100000000-5aa2afe78f4f484a1a1d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Butanediol glucoside 10V, Positive-QTOF	splash10-0udi-2390000000-04ffe008f17b39a3ecce	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Butanediol glucoside 20V, Positive-QTOF	splash10-0k92-9820000000-61a88ca57007691bac82	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Butanediol glucoside 40V, Positive-QTOF	splash10-0a4j-9000000000-ccf00e398c2e4d6cbbf2	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

FDB020638

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

78171387

PDB ID

Not Available

ChEBI ID

168736

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2,3-Butanediol glucoside (HMDB0040822)

MOL for HMDB0040822 (2,3-Butanediol glucoside)

3D MOL for HMDB0040822 (2,3-Butanediol glucoside)

3D SDF for HMDB0040822 (2,3-Butanediol glucoside)

3D-SDF for HMDB0040822 (2,3-Butanediol glucoside)

PDB for HMDB0040822 (2,3-Butanediol glucoside)

3D PDB for HMDB0040822 (2,3-Butanediol glucoside)

SMILES for HMDB0040822 (2,3-Butanediol glucoside)

INCHI for HMDB0040822 (2,3-Butanediol glucoside)

Structure for HMDB0040822 (2,3-Butanediol glucoside)

3D Structure for HMDB0040822 (2,3-Butanediol glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra