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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 07:38:44 UTC

Update Date

2021-09-24 07:38:44 UTC

HMDB ID

HMDB0304157

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-beta-D-galactosyl-sn-glycerol

Description

3-beta-d-galactosyl-sn-glycerol is a member of the class of compounds known as glycosylglycerols. Glycosylglycerols are glycerolipids structurally characterized by the presence of one or more sugar residues attached to glycerol via a glycosidic linkage. 3-beta-d-galactosyl-sn-glycerol is soluble (in water) and a very weakly acidic compound (based on its pKa). 3-beta-d-galactosyl-sn-glycerol can be found in a number of food items such as skunk currant, european chestnut, oval-leaf huckleberry, and coriander, which makes 3-beta-d-galactosyl-sn-glycerol a potential biomarker for the consumption of these food products.

Structure

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

HMDB0304157
     RDKit          3D
3-beta-D-galactosyl-sn-glycerol
 35 35  0  0  0  0  0  0  0  0999 V2000
    5.7212   -0.6657    0.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462   -0.3240    0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -0.3088   -0.4259 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4974   -1.5955   -0.9615 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    0.0125    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380   -0.0466   -0.8489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963    0.2549   -0.2973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9510   -0.8724   -0.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212   -0.4939    0.4917 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7187   -1.6749    1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2433   -2.5490    0.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204    0.3337   -0.3827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2193   -0.3938   -1.5429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1907    1.5721   -0.7840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7911    2.1044   -1.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307    1.4592   -0.9141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0675    2.6025   -0.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6543   -1.2480   -0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -1.0452    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984    0.7181    1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149    0.4131   -1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009   -2.2747   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702   -0.8009    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0991    0.9479    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450    0.4627    0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902    0.1596    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4603   -1.2817    1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646   -2.2251    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1087   -2.8828    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800    0.5551    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1263   -0.2252   -1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4139    2.3450    0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668    3.1065   -1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774    1.4273   -2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120    2.4336    0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  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
  2 19  1  0
  2 20  1  0
  3 21  1  6
  4 22  1  0
  5 23  1  0
  5 24  1  0
  7 25  1  1
  9 26  1  1
 10 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  1
 13 31  1  0
 14 32  1  1
 15 33  1  0
 16 34  1  6
 17 35  1  0
M  END

 
  Mrv0541 07191209412D          
 
 17 17  0  0  1  0            999 V2000
   14.2012  -11.9730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2012  -12.7980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9161  -11.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4862  -11.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9161  -13.1830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4862  -13.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6311  -11.9730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6311  -12.7980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9161  -14.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3461  -11.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3461  -13.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7712  -11.9730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2059  -11.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4909  -11.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7760  -11.5331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0610  -11.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7760  -12.3580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  7 10  1  1  0  0  0
  8 11  1  6  0  0  0
  7  8  1  0  0  0  0
  4 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 16 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304157

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O8/c10-1-4(12)3-16-9-8(15)7(14)6(13)5(2-11)17-9/h4-15H,1-3H2/t4-,5-,6+,7+,8-,9-/m1/s1

> <INCHI_KEY>
NHJUPBDCSOGIKX-NTXXKDEISA-N

> <FORMULA>
C9H18O8

> <MOLECULAR_WEIGHT>
254.2344

> <EXACT_MASS>
254.100167552

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
24.307746715416275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-2-[(2R)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.80

> <JCHEM_LOGP>
-3.6098496683333328

> <ALOGPS_LOGS>
0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.08057270985643

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.194840023983808

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9682677554533683

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
52.929399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.60e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-β-D-galactosyl-sn-glycerol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304157
     RDKit          3D
3-beta-D-galactosyl-sn-glycerol
 35 35  0  0  0  0  0  0  0  0999 V2000
    5.7212   -0.6657    0.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462   -0.3240    0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -0.3088   -0.4259 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4974   -1.5955   -0.9615 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    0.0125    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380   -0.0466   -0.8489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963    0.2549   -0.2973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9510   -0.8724   -0.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212   -0.4939    0.4917 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7187   -1.6749    1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2433   -2.5490    0.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204    0.3337   -0.3827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2193   -0.3938   -1.5429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1907    1.5721   -0.7840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7911    2.1044   -1.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307    1.4592   -0.9141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0675    2.6025   -0.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6543   -1.2480   -0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -1.0452    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984    0.7181    1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149    0.4131   -1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009   -2.2747   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702   -0.8009    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0991    0.9479    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450    0.4627    0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902    0.1596    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4603   -1.2817    1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646   -2.2251    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1087   -2.8828    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800    0.5551    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1263   -0.2252   -1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4139    2.3450    0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668    3.1065   -1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774    1.4273   -2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120    2.4336    0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  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
  2 19  1  0
  2 20  1  0
  3 21  1  6
  4 22  1  0
  5 23  1  0
  5 24  1  0
  7 25  1  1
  9 26  1  1
 10 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  1
 13 31  1  0
 14 32  1  1
 15 33  1  0
 16 34  1  6
 17 35  1  0
M  END

HEADER    PROTEIN                                 19-JUL-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUL-12         0                                  
HETATM    1  C   UNK     0      26.509 -22.350   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.509 -23.890   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      27.843 -21.528   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      25.174 -21.580   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.843 -24.608   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      25.174 -24.608   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      29.178 -22.350   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.178 -23.890   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      27.843 -26.148   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      30.513 -21.528   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      30.513 -24.608   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      23.840 -22.350   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      35.851 -21.528   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      34.516 -20.758   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.182 -21.528   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.847 -20.758   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      33.182 -23.068   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1   12                                                       
CONECT    5    2    8    9                                                  
CONECT    6    2                                                            
CONECT    7    3   10    8                                                  
CONECT    8    5   11    7                                                  
CONECT    9    5                                                            
CONECT   10    7   16                                                       
CONECT   11    8                                                            
CONECT   12    4                                                            
CONECT   13   14                                                            
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   10                                                       
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0304157
HETATM    1  O1  UNL     1       5.721  -0.666   0.381  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.446  -0.324   0.769  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.490  -0.309  -0.426  1.00  0.00           C  
HETATM    4  O2  UNL     1       3.497  -1.595  -0.962  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.123   0.013   0.125  1.00  0.00           C  
HETATM    6  O3  UNL     1       1.138  -0.047  -0.849  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.096   0.255  -0.297  1.00  0.00           C  
HETATM    8  O4  UNL     1      -0.951  -0.872  -0.321  1.00  0.00           O  
HETATM    9  C5  UNL     1      -2.021  -0.494   0.492  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.719  -1.675   1.107  1.00  0.00           C  
HETATM   11  O5  UNL     1      -3.243  -2.549   0.188  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.920   0.334  -0.383  1.00  0.00           C  
HETATM   13  O6  UNL     1      -3.219  -0.394  -1.543  1.00  0.00           O  
HETATM   14  C8  UNL     1      -2.191   1.572  -0.784  1.00  0.00           C  
HETATM   15  O7  UNL     1      -2.791   2.104  -1.950  1.00  0.00           O  
HETATM   16  C9  UNL     1      -0.731   1.459  -0.914  1.00  0.00           C  
HETATM   17  O8  UNL     1      -0.068   2.603  -0.437  1.00  0.00           O  
HETATM   18  H1  UNL     1       5.654  -1.248  -0.417  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.027  -1.045   1.485  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.398   0.718   1.189  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.815   0.413  -1.173  1.00  0.00           H  
HETATM   22  H5  UNL     1       3.201  -2.275  -0.333  1.00  0.00           H  
HETATM   23  H6  UNL     1       1.870  -0.801   0.865  1.00  0.00           H  
HETATM   24  H7  UNL     1       2.099   0.948   0.697  1.00  0.00           H  
HETATM   25  H8  UNL     1       0.045   0.463   0.783  1.00  0.00           H  
HETATM   26  H9  UNL     1      -1.690   0.160   1.334  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.460  -1.282   1.827  1.00  0.00           H  
HETATM   28  H11 UNL     1      -1.965  -2.225   1.706  1.00  0.00           H  
HETATM   29  H12 UNL     1      -4.109  -2.883   0.532  1.00  0.00           H  
HETATM   30  H13 UNL     1      -3.880   0.555   0.131  1.00  0.00           H  
HETATM   31  H14 UNL     1      -4.126  -0.225  -1.872  1.00  0.00           H  
HETATM   32  H15 UNL     1      -2.414   2.345   0.010  1.00  0.00           H  
HETATM   33  H16 UNL     1      -2.667   3.107  -1.962  1.00  0.00           H  
HETATM   34  H17 UNL     1      -0.477   1.427  -2.016  1.00  0.00           H  
HETATM   35  H18 UNL     1       0.212   2.434   0.498  1.00  0.00           H  
CONECT    1    2   18
CONECT    2    3   19   20
CONECT    3    4    5   21
CONECT    4   22
CONECT    5    6   23   24
CONECT    6    7
CONECT    7    8   16   25
CONECT    8    9
CONECT    9   10   12   26
CONECT   10   11   27   28
CONECT   11   29
CONECT   12   13   14   30
CONECT   13   31
CONECT   14   15   16   32
CONECT   15   33
CONECT   16   17   34
CONECT   17   35
END

HMDB0304157
     RDKit          3D
3-beta-D-galactosyl-sn-glycerol
 35 35  0  0  0  0  0  0  0  0999 V2000
    5.7212   -0.6657    0.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462   -0.3240    0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -0.3088   -0.4259 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4974   -1.5955   -0.9615 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    0.0125    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380   -0.0466   -0.8489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963    0.2549   -0.2973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9510   -0.8724   -0.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212   -0.4939    0.4917 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7187   -1.6749    1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2433   -2.5490    0.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204    0.3337   -0.3827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2193   -0.3938   -1.5429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1907    1.5721   -0.7840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7911    2.1044   -1.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307    1.4592   -0.9141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0675    2.6025   -0.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6543   -1.2480   -0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -1.0452    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984    0.7181    1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149    0.4131   -1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009   -2.2747   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702   -0.8009    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0991    0.9479    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450    0.4627    0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902    0.1596    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4603   -1.2817    1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646   -2.2251    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1087   -2.8828    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800    0.5551    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1263   -0.2252   -1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4139    2.3450    0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668    3.1065   -1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774    1.4273   -2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120    2.4336    0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  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
  2 19  1  0
  2 20  1  0
  3 21  1  6
  4 22  1  0
  5 23  1  0
  5 24  1  0
  7 25  1  1
  9 26  1  1
 10 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  1
 13 31  1  0
 14 32  1  1
 15 33  1  0
 16 34  1  6
 17 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-beta-D-Galactosyl-sn-glycerol	ChEBI
3-O-beta-D-Galactosyl-sn-glycerol	ChEBI
Galactosylglycerol	ChEBI
WURCS=2.0/2,2,1/[H2H][a2112h-1b_1-5]/1-2/a1-b1	ChEBI
3-b-D-Galactosyl-sn-glycerol	Generator
3-Β-D-galactosyl-sn-glycerol	Generator
3-O-b-D-Galactosyl-sn-glycerol	Generator
3-O-Β-D-galactosyl-sn-glycerol	Generator
3-O-b-D-Galactopyranosyl-sn-glycerol	Generator
3-O-Β-D-galactopyranosyl-sn-glycerol	Generator
beta-D-Galactoside, 2,3-dihydroxypropyl OF isofloridoside	MeSH
(R)-Isomer OF isofloridoside	MeSH
(beta-D)-(R)-Isomer OF isofloridoside	MeSH
(beta-D)-(S)-Isomer OF isofloridoside	MeSH
3-O-Galactopyranosyl-sn-glycerol	MeSH
Galactoside, 2,3-dihydroxypropyl OF isofloridoside	MeSH
(2R)-Glyceryl-beta-D-galactopyranoside	MeSH
(beta-D)-Isomer OF isofloridoside	MeSH
3-O-Galactopyranosylglycerol	MeSH
D-Glyceryl beta-galactopyranoside	MeSH
alpha-Galactosylglycerol	MeSH
Isofloridoside	MeSH

Chemical Formula

C₉H₁₈O₈

Average Molecular Weight

254.2344

Monoisotopic Molecular Weight

254.100167552

IUPAC Name

(2R,3R,4S,5R,6R)-2-[(2R)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

3-β-D-galactosyl-sn-glycerol

CAS Registry Number

Not Available

SMILES

OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C9H18O8/c10-1-4(12)3-16-9-8(15)7(14)6(13)5(2-11)17-9/h4-15H,1-3H2/t4-,5-,6+,7+,8-,9-/m1/s1

InChI Key

NHJUPBDCSOGIKX-NTXXKDEISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosylglycerols. These are glycerolipids structurally characterized by the presence of one or more sugar residues attached to glycerol via a glycosidic linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Glycosylglycerols

Direct Parent

Glycosylglycerols

Alternative Parents

Substituents

Glycosylglycerol
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Secondary alcohol
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Primary alcohol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

galactosylglycerol (CHEBI:15754 )

Ontology

Not Available

Not Available

Not Available

Not Available

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
logP	-2.8	ALOGPS
logP	-3.6	ChemAxon
logS	0.15	ALOGPS
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.84 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	52.93 m³·mol⁻¹	ChemAxon
Polarizability	24.31 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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
AllCCS	[M+H]+	157.09	32859911
AllCCS	[M+H-H2O]+	153.582	32859911
AllCCS	[M+Na]+	161.281	32859911
AllCCS	[M+NH4]+	160.346	32859911
AllCCS	[M-H]-	154.03	32859911
AllCCS	[M+Na-2H]-	154.246	32859911
AllCCS	[M+HCOO]-	154.585	32859911
DeepCCS	[M+H]+	156.026	30932474
DeepCCS	[M-H]-	153.63	30932474
DeepCCS	[M-2H]-	187.515	30932474
DeepCCS	[M+Na]+	162.427	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-beta-D-galactosyl-sn-glycerol 10V, Positive-QTOF	splash10-0a4r-2090000000-8a13e2818c52f1685be0	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-beta-D-galactosyl-sn-glycerol 20V, Positive-QTOF	splash10-004l-9230000000-7d983cd8e5a2db956339	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-beta-D-galactosyl-sn-glycerol 40V, Positive-QTOF	splash10-004i-9500000000-20e568bd104d80bf8a5a	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-beta-D-galactosyl-sn-glycerol 10V, Negative-QTOF	splash10-0udi-4490000000-68a81518262b98f9ffcc	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-beta-D-galactosyl-sn-glycerol 20V, Negative-QTOF	splash10-03mu-7940000000-2a70626e1c3f53487b58	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-beta-D-galactosyl-sn-glycerol 40V, Negative-QTOF	splash10-0006-9200000000-263ab34781f30e4ba2f8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-beta-D-galactosyl-sn-glycerol 10V, Positive-QTOF	splash10-052r-0390000000-eeb61f13ce6373429218	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-beta-D-galactosyl-sn-glycerol 20V, Positive-QTOF	splash10-0a4i-9530000000-caee0578db41f8d047b0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-beta-D-galactosyl-sn-glycerol 40V, Positive-QTOF	splash10-056r-9000000000-66eeaad1c45d16391f48	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-beta-D-galactosyl-sn-glycerol 10V, Negative-QTOF	splash10-0w29-1690000000-8198e0d9b54e0889ea5c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-beta-D-galactosyl-sn-glycerol 20V, Negative-QTOF	splash10-0r0c-9430000000-12dd3c060d7e8ad406ef	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-beta-D-galactosyl-sn-glycerol 40V, Negative-QTOF	splash10-0a4l-9000000000-393bf60f5c57a1c20727	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB030467

KNApSAcK ID

Not Available

Chemspider ID

10263569

KEGG Compound ID

C05401

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

15754

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

Not Available

Showing metabocard for 3-beta-D-galactosyl-sn-glycerol (HMDB0304157)

MOL for HMDB0304157 (3-beta-D-galactosyl-sn-glycerol)

3D MOL for HMDB0304157 (3-beta-D-galactosyl-sn-glycerol)

3D SDF for HMDB0304157 (3-beta-D-galactosyl-sn-glycerol)

3D-SDF for HMDB0304157 (3-beta-D-galactosyl-sn-glycerol)

PDB for HMDB0304157 (3-beta-D-galactosyl-sn-glycerol)

3D PDB for HMDB0304157 (3-beta-D-galactosyl-sn-glycerol)

SMILES for HMDB0304157 (3-beta-D-galactosyl-sn-glycerol)

INCHI for HMDB0304157 (3-beta-D-galactosyl-sn-glycerol)

Structure for HMDB0304157 (3-beta-D-galactosyl-sn-glycerol)

3D Structure for HMDB0304157 (3-beta-D-galactosyl-sn-glycerol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra