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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:59:47 UTC

Update Date

2022-03-07 02:55:52 UTC

HMDB ID

HMDB0038664

Secondary Accession Numbers

HMDB38664

Metabolite Identification

Common Name

(2R)-1-O-beta-D-Galactopyranosylglycerol

Description

(2R)-1-O-beta-D-Galactopyranosylglycerol, also known as (2R)-glyceryl-beta-D-galactopyranoside or alpha-galactosylglycerol, 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. Based on a literature review a small amount of articles have been published on (2R)-1-O-beta-D-Galactopyranosylglycerol.

Structure

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

HMDB0038664
     RDKit          3D
(2R)-1-O-beta-D-Galactopyranosylglycerol
 35 35  0  0  0  0  0  0  0  0999 V2000
    3.9736    1.9733    0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601    0.9277   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888   -0.0110    0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145    0.5987    1.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784   -1.2368    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511   -1.0415   -0.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050   -0.7330    0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589    0.6001    0.3039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856    0.6223   -0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205    1.9795   -1.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680    2.2714   -1.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275    0.3153   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6092    0.3947   -1.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072   -1.0683    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257   -1.0671    1.8725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1744   -1.6795    0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589   -2.4079   -0.7871 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    1.6154    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006    1.2378   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    0.3146   -1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7979   -0.3112    1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919    1.5605    1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8840   -1.6747   -0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645   -2.0623    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562   -0.7811    1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236   -0.1817   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236    1.9540   -2.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484    2.7422   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250    3.2675   -1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8019    1.0234    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4892    0.1165   -0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592   -1.6984   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754   -1.8693    2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -2.4375    1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618   -3.2536   -0.6397 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  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
M  END

Structure #1
  Mrv0541 02241206352D          

 17 17  0  0  0  0            999 V2000
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038664

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(O)COC1OC(CO)C(O)C(O)C1O

> <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

> <INCHI_KEY>
NHJUPBDCSOGIKX-UHFFFAOYSA-N

> <FORMULA>
C9H18O8

> <MOLECULAR_WEIGHT>
254.2344

> <EXACT_MASS>
254.100167552

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
24.256402180256487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(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>
52.9294

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.60e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2,3-dihydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038664
     RDKit          3D
(2R)-1-O-beta-D-Galactopyranosylglycerol
 35 35  0  0  0  0  0  0  0  0999 V2000
    3.9736    1.9733    0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601    0.9277   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888   -0.0110    0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145    0.5987    1.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784   -1.2368    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511   -1.0415   -0.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050   -0.7330    0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589    0.6001    0.3039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856    0.6223   -0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205    1.9795   -1.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680    2.2714   -1.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275    0.3153   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6092    0.3947   -1.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072   -1.0683    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257   -1.0671    1.8725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1744   -1.6795    0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589   -2.4079   -0.7871 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    1.6154    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006    1.2378   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    0.3146   -1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7979   -0.3112    1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919    1.5605    1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8840   -1.6747   -0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645   -2.0623    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562   -0.7811    1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236   -0.1817   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236    1.9540   -2.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484    2.7422   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250    3.2675   -1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8019    1.0234    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4892    0.1165   -0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592   -1.6984   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754   -1.8693    2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -2.4375    1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618   -3.2536   -0.6397 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  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      13.337   6.160   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
CONECT    1    4   10                                                       
CONECT    2    5   11                                                       
CONECT    3    4   16                                                       
CONECT    4    1    3   12                                                  
CONECT    5    2    6   17                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8   16   17                                                  
CONECT   10    1                                                            
CONECT   11    2                                                            
CONECT   12    4                                                            
CONECT   13    6                                                            
CONECT   14    7                                                            
CONECT   15    8                                                            
CONECT   16    3    9                                                       
CONECT   17    5    9                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0038664
HETATM    1  O1  UNL     1       3.974   1.973   0.019  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.160   0.928  -0.412  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.789  -0.011   0.723  1.00  0.00           C  
HETATM    4  O2  UNL     1       2.114   0.599   1.727  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.178  -1.237   0.122  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.951  -1.042  -0.434  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.005  -0.733   0.506  1.00  0.00           C  
HETATM    8  O4  UNL     1      -0.359   0.600   0.304  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.286   0.622  -0.734  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.320   1.980  -1.399  1.00  0.00           C  
HETATM   11  O5  UNL     1      -0.068   2.271  -1.916  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.627   0.315  -0.065  1.00  0.00           C  
HETATM   13  O6  UNL     1      -3.609   0.395  -1.051  1.00  0.00           O  
HETATM   14  C8  UNL     1      -2.507  -1.068   0.525  1.00  0.00           C  
HETATM   15  O7  UNL     1      -2.926  -1.067   1.872  1.00  0.00           O  
HETATM   16  C9  UNL     1      -1.174  -1.679   0.395  1.00  0.00           C  
HETATM   17  O8  UNL     1      -1.059  -2.408  -0.787  1.00  0.00           O  
HETATM   18  H1  UNL     1       4.871   1.615   0.160  1.00  0.00           H  
HETATM   19  H2  UNL     1       2.301   1.238  -1.001  1.00  0.00           H  
HETATM   20  H3  UNL     1       3.808   0.315  -1.104  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.798  -0.311   1.162  1.00  0.00           H  
HETATM   22  H5  UNL     1       1.992   1.560   1.669  1.00  0.00           H  
HETATM   23  H6  UNL     1       2.884  -1.675  -0.655  1.00  0.00           H  
HETATM   24  H7  UNL     1       2.164  -2.062   0.903  1.00  0.00           H  
HETATM   25  H8  UNL     1       0.456  -0.781   1.509  1.00  0.00           H  
HETATM   26  H9  UNL     1      -1.124  -0.182  -1.480  1.00  0.00           H  
HETATM   27  H10 UNL     1      -2.024   1.954  -2.254  1.00  0.00           H  
HETATM   28  H11 UNL     1      -1.648   2.742  -0.669  1.00  0.00           H  
HETATM   29  H12 UNL     1       0.025   3.268  -1.970  1.00  0.00           H  
HETATM   30  H13 UNL     1      -2.802   1.023   0.771  1.00  0.00           H  
HETATM   31  H14 UNL     1      -4.489   0.117  -0.683  1.00  0.00           H  
HETATM   32  H15 UNL     1      -3.259  -1.698  -0.007  1.00  0.00           H  
HETATM   33  H16 UNL     1      -2.575  -1.869   2.335  1.00  0.00           H  
HETATM   34  H17 UNL     1      -1.041  -2.437   1.222  1.00  0.00           H  
HETATM   35  H18 UNL     1      -1.562  -3.254  -0.640  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

HMDB0038664
     RDKit          3D
(2R)-1-O-beta-D-Galactopyranosylglycerol
 35 35  0  0  0  0  0  0  0  0999 V2000
    3.9736    1.9733    0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601    0.9277   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888   -0.0110    0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145    0.5987    1.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784   -1.2368    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511   -1.0415   -0.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050   -0.7330    0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589    0.6001    0.3039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856    0.6223   -0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205    1.9795   -1.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680    2.2714   -1.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275    0.3153   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6092    0.3947   -1.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072   -1.0683    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257   -1.0671    1.8725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1744   -1.6795    0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589   -2.4079   -0.7871 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    1.6154    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006    1.2378   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    0.3146   -1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7979   -0.3112    1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919    1.5605    1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8840   -1.6747   -0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645   -2.0623    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562   -0.7811    1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236   -0.1817   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236    1.9540   -2.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484    2.7422   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250    3.2675   -1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8019    1.0234    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4892    0.1165   -0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592   -1.6984   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754   -1.8693    2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -2.4375    1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618   -3.2536   -0.6397 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  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2R)-1-O-b-D-Galactopyranosylglycerol	Generator
(2R)-1-O-Β-D-galactopyranosylglycerol	Generator
(2R)-Glyceryl-beta-D-galactopyranoside	HMDB
(beta-D)-Isomer OF isofloridoside	HMDB
D-Glyceryl beta-galactopyranoside	HMDB
alpha-Galactosylglycerol	HMDB
(beta-D)-(S)-Isomer OF isofloridoside	HMDB
3-O-Galactopyranosyl-sn-glycerol	HMDB
(beta-D)-(R)-Isomer OF isofloridoside	HMDB
Galactoside, 2,3-dihydroxypropyl OF isofloridoside	HMDB
(R)-Isomer OF isofloridoside	HMDB
beta-D-Galactoside, 2,3-dihydroxypropyl OF isofloridoside	HMDB
3-O-Galactopyranosylglycerol	HMDB
Isofloridoside	HMDB

Chemical Formula

C₉H₁₈O₈

Average Molecular Weight

254.2344

Monoisotopic Molecular Weight

254.100167552

IUPAC Name

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

Traditional Name

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

CAS Registry Number

16232-91-0

SMILES

OCC(O)COC1OC(CO)C(O)C(O)C1O

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

InChI Key

NHJUPBDCSOGIKX-UHFFFAOYSA-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

a small molecule (3-B-D-GALACTOSYL-SN-GLYCEROL )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038664)

Cellular substructure

Extracellular (HMDB: HMDB0038664)
Cytoplasm (HMDB: HMDB0038664)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038664)

Source

Endogenous

Endogenous (HMDB: HMDB0038664)

Plant

Poaceae (HMDB: HMDB0038664)

Animal

Animal (HMDB: HMDB0038664)

Exogenous

Food

Food (HMDB: HMDB0038664)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038664)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038664)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038664)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038664)

Nutrient

Nutrient (HMDB: HMDB0038664)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	140.5 - 141.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	360 g/L	ALOGPS
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	24.26 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
DarkChem	[M+H]+	158.937	31661259
DarkChem	[M-H]-	151.806	31661259
DeepCCS	[M+H]+	156.456	30932474
DeepCCS	[M-H]-	154.098	30932474
DeepCCS	[M-2H]-	188.552	30932474
DeepCCS	[M+Na]+	164.187	30932474
AllCCS	[M+H]+	157.1	32859911
AllCCS	[M+H-H2O]+	153.6	32859911
AllCCS	[M+NH4]+	160.3	32859911
AllCCS	[M+Na]+	161.3	32859911
AllCCS	[M-H]-	154.0	32859911
AllCCS	[M+Na-2H]-	154.2	32859911
AllCCS	[M+HCOO]-	154.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2R)-1-O-beta-D-Galactopyranosylglycerol	OCC(O)COC1OC(CO)C(O)C(O)C1O	4048.2	Standard polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol	OCC(O)COC1OC(CO)C(O)C(O)C1O	2593.5	Standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol	OCC(O)COC1OC(CO)C(O)C(O)C1O	2184.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2R)-1-O-beta-D-Galactopyranosylglycerol,1TMS,isomer #1	C[Si](C)(C)OCC(O)COC1OC(CO)C(O)C(O)C1O	2372.4	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,1TMS,isomer #2	C[Si](C)(C)OC(CO)COC1OC(CO)C(O)C(O)C1O	2371.3	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,1TMS,isomer #3	C[Si](C)(C)OCC1OC(OCC(O)CO)C(O)C(O)C1O	2370.1	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,1TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OCC(O)CO)C(O)C1O	2328.6	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CO)OC(OCC(O)CO)C1O	2303.5	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,1TMS,isomer #6	C[Si](C)(C)OC1C(OCC(O)CO)OC(CO)C(O)C1O	2329.2	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,2TMS,isomer #1	C[Si](C)(C)OCC(COC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C	2403.7	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,2TMS,isomer #10	C[Si](C)(C)OCC1OC(OCC(O)CO)C(O[Si](C)(C)C)C(O)C1O	2342.2	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,2TMS,isomer #11	C[Si](C)(C)OCC1OC(OCC(O)CO)C(O)C(O[Si](C)(C)C)C1O	2324.1	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,2TMS,isomer #12	C[Si](C)(C)OCC1OC(OCC(O)CO)C(O)C(O)C1O[Si](C)(C)C	2344.6	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,2TMS,isomer #13	C[Si](C)(C)OC1C(CO)OC(OCC(O)CO)C(O[Si](C)(C)C)C1O	2303.6	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,2TMS,isomer #14	C[Si](C)(C)OC1C(CO)OC(OCC(O)CO)C(O)C1O[Si](C)(C)C	2309.0	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,2TMS,isomer #15	C[Si](C)(C)OC1C(OCC(O)CO)OC(CO)C(O)C1O[Si](C)(C)C	2317.1	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,2TMS,isomer #2	C[Si](C)(C)OCC(O)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2380.3	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,2TMS,isomer #3	C[Si](C)(C)OCC(O)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2354.6	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,2TMS,isomer #4	C[Si](C)(C)OCC(O)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2343.3	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,2TMS,isomer #5	C[Si](C)(C)OCC(O)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2352.6	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OCC(CO)O[Si](C)(C)C)C(O)C(O)C1O	2384.1	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,2TMS,isomer #7	C[Si](C)(C)OC(CO)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2358.9	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,2TMS,isomer #8	C[Si](C)(C)OC(CO)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2345.0	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,2TMS,isomer #9	C[Si](C)(C)OC(CO)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2354.4	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,3TMS,isomer #1	C[Si](C)(C)OCC(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C	2319.2	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,3TMS,isomer #10	C[Si](C)(C)OCC(O)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2338.8	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OCC(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2336.5	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OCC(CO)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2332.0	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OCC(CO)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2338.8	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,3TMS,isomer #14	C[Si](C)(C)OC(CO)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2335.6	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,3TMS,isomer #15	C[Si](C)(C)OC(CO)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2333.6	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,3TMS,isomer #16	C[Si](C)(C)OC(CO)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2351.1	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,3TMS,isomer #17	C[Si](C)(C)OCC1OC(OCC(O)CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2314.0	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,3TMS,isomer #18	C[Si](C)(C)OCC1OC(OCC(O)CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2304.7	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,3TMS,isomer #19	C[Si](C)(C)OCC1OC(OCC(O)CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2309.9	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,3TMS,isomer #2	C[Si](C)(C)OCC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	2340.5	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,3TMS,isomer #20	C[Si](C)(C)OC1C(CO)OC(OCC(O)CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2346.0	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,3TMS,isomer #3	C[Si](C)(C)OCC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	2314.7	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,3TMS,isomer #4	C[Si](C)(C)OCC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	2336.7	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,3TMS,isomer #5	C[Si](C)(C)OCC(O)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2332.4	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,3TMS,isomer #6	C[Si](C)(C)OCC(O)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2332.8	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,3TMS,isomer #7	C[Si](C)(C)OCC(O)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2333.2	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,3TMS,isomer #8	C[Si](C)(C)OCC(O)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2331.4	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,3TMS,isomer #9	C[Si](C)(C)OCC(O)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2328.7	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,4TMS,isomer #1	C[Si](C)(C)OCC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	2281.2	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,4TMS,isomer #10	C[Si](C)(C)OCC(O)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2313.8	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,4TMS,isomer #11	C[Si](C)(C)OCC1OC(OCC(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2320.5	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,4TMS,isomer #12	C[Si](C)(C)OCC1OC(OCC(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2349.6	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,4TMS,isomer #13	C[Si](C)(C)OCC1OC(OCC(CO)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2324.8	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,4TMS,isomer #14	C[Si](C)(C)OC(CO)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2327.3	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,4TMS,isomer #15	C[Si](C)(C)OCC1OC(OCC(O)CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2349.8	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,4TMS,isomer #2	C[Si](C)(C)OCC(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	2268.2	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,4TMS,isomer #3	C[Si](C)(C)OCC(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	2288.9	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,4TMS,isomer #4	C[Si](C)(C)OCC(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	2280.3	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,4TMS,isomer #5	C[Si](C)(C)OCC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	2296.8	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,4TMS,isomer #6	C[Si](C)(C)OCC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2280.8	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,4TMS,isomer #7	C[Si](C)(C)OCC(O)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2305.9	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,4TMS,isomer #8	C[Si](C)(C)OCC(O)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2342.9	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,4TMS,isomer #9	C[Si](C)(C)OCC(O)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2305.8	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,5TMS,isomer #1	C[Si](C)(C)OCC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	2293.3	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,5TMS,isomer #2	C[Si](C)(C)OCC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	2346.7	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,5TMS,isomer #3	C[Si](C)(C)OCC(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2285.1	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,5TMS,isomer #4	C[Si](C)(C)OCC(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2267.2	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,5TMS,isomer #5	C[Si](C)(C)OCC(O)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2356.5	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,5TMS,isomer #6	C[Si](C)(C)OCC1OC(OCC(CO)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2366.4	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,6TMS,isomer #1	C[Si](C)(C)OCC(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	2361.4	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O)COC1OC(CO)C(O)C(O)C1O	2597.7	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CO)COC1OC(CO)C(O)C(O)C1O	2603.6	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O)CO)C(O)C(O)C1O	2575.0	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC(O)CO)C(O)C1O	2563.6	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OCC(O)CO)C1O	2552.8	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(OCC(O)CO)OC(CO)C(O)C1O	2565.2	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(COC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	2817.8	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2741.5	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O)CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2744.3	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O)CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2751.2	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC(O)CO)C(O[Si](C)(C)C(C)(C)C)C1O	2751.0	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC(O)CO)C(O)C1O[Si](C)(C)C(C)(C)C	2760.0	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(OCC(O)CO)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	2758.9	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	2784.8	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2793.4	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2780.7	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2788.4	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OCC(CO)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	2799.0	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(CO)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2810.8	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(CO)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2791.5	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(CO)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2804.4	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	2974.1	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(O)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2997.0	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OCC(CO)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2991.8	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OCC(CO)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2992.7	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OCC(CO)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2995.8	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(CO)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	2992.7	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(CO)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	2991.3	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(CO)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3008.8	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	2960.0	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	2959.8	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O)CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2961.8	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C	2988.8	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC(O)CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2951.9	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	2989.3	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2989.9	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2988.0	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2989.6	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(O)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2981.2	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(O)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	2988.5	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(O)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	2984.4	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C	3172.7	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(O)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	3198.0	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OCC(CO)O[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	3214.7	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OCC(CO)O[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	3236.0	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OCC(CO)O[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	3210.4	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(CO)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	3191.7	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O)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	3181.9	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	3169.2	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3168.0	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	3172.4	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3182.2	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3189.7	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(O)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	3211.1	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(O)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	3236.0	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(O)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	3212.9	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(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)O[Si](C)(C)C(C)(C)C	3372.8	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(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)O[Si](C)(C)C(C)(C)C	3412.2	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(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)O[Si](C)(C)C(C)(C)C	3368.7	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(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)O[Si](C)(C)C(C)(C)C	3346.5	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O)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	3409.5	Semi standard non polar	33892256
(2R)-1-O-beta-D-Galactopyranosylglycerol,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OCC(CO)O[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	3411.4	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 - (2R)-1-O-beta-D-Galactopyranosylglycerol GC-MS (Non-derivatized) - 70eV, Positive	splash10-01pc-7950000000-1da24743b53a7f3304ae	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-1-O-beta-D-Galactopyranosylglycerol GC-MS (6 TMS) - 70eV, Positive	splash10-00di-1120229000-fb00db4830a4b4ea861f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-1-O-beta-D-Galactopyranosylglycerol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-1-O-beta-D-Galactopyranosylglycerol 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 - (2R)-1-O-beta-D-Galactopyranosylglycerol 10V, Positive-QTOF	splash10-0a4r-2290000000-2a5149feb24795c7b79d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-1-O-beta-D-Galactopyranosylglycerol 20V, Positive-QTOF	splash10-004l-9230000000-2a96dc687f7a244ae29a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-1-O-beta-D-Galactopyranosylglycerol 40V, Positive-QTOF	splash10-004l-9500000000-781d6a664f7177ac18e6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-1-O-beta-D-Galactopyranosylglycerol 10V, Negative-QTOF	splash10-0udi-5690000000-5a7cf8d946e6ca675a28	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-1-O-beta-D-Galactopyranosylglycerol 20V, Negative-QTOF	splash10-03mu-7930000000-4d1d67ddbe1400f966a4	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-1-O-beta-D-Galactopyranosylglycerol 40V, Negative-QTOF	splash10-0006-9300000000-4e04e16c8ad38eb40e71	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-1-O-beta-D-Galactopyranosylglycerol 10V, Positive-QTOF	splash10-052r-0390000000-eeb61f13ce6373429218	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-1-O-beta-D-Galactopyranosylglycerol 20V, Positive-QTOF	splash10-0a4i-9530000000-caee0578db41f8d047b0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-1-O-beta-D-Galactopyranosylglycerol 40V, Positive-QTOF	splash10-056r-9000000000-66eeaad1c45d16391f48	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-1-O-beta-D-Galactopyranosylglycerol 10V, Negative-QTOF	splash10-0w29-1690000000-8198e0d9b54e0889ea5c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-1-O-beta-D-Galactopyranosylglycerol 20V, Negative-QTOF	splash10-0r0c-9430000000-12dd3c060d7e8ad406ef	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-1-O-beta-D-Galactopyranosylglycerol 40V, Negative-QTOF	splash10-0a4l-9000000000-393bf60f5c57a1c20727	2021-09-24	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

FDB018063

KNApSAcK ID

Not Available

Chemspider ID

3507968

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4302177

PDB ID

Not Available

ChEBI ID

144569

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 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
(). 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 (2R)-1-O-beta-D-Galactopyranosylglycerol (HMDB0038664)

MOL for HMDB0038664 ((2R)-1-O-beta-D-Galactopyranosylglycerol)

3D MOL for HMDB0038664 ((2R)-1-O-beta-D-Galactopyranosylglycerol)

3D SDF for HMDB0038664 ((2R)-1-O-beta-D-Galactopyranosylglycerol)

3D-SDF for HMDB0038664 ((2R)-1-O-beta-D-Galactopyranosylglycerol)

PDB for HMDB0038664 ((2R)-1-O-beta-D-Galactopyranosylglycerol)

3D PDB for HMDB0038664 ((2R)-1-O-beta-D-Galactopyranosylglycerol)

SMILES for HMDB0038664 ((2R)-1-O-beta-D-Galactopyranosylglycerol)

INCHI for HMDB0038664 ((2R)-1-O-beta-D-Galactopyranosylglycerol)

Structure for HMDB0038664 ((2R)-1-O-beta-D-Galactopyranosylglycerol)

3D Structure for HMDB0038664 ((2R)-1-O-beta-D-Galactopyranosylglycerol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra