MiMeDB: Showing metabocard for Galactosylglycerol (MMDBc0047796)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:43:03 UTC

Update Date

2022-09-01 01:59:09 UTC

Metabolite ID

MMDBc0047796

Metabolite Identification

Common Name

Galactosylglycerol

Description

Galactosylglycerol, also known as azepan-2-one, 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. Galactosylglycerol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0006790
     RDKit          3D
Galactosylglycerol
 35 35  0  0  0  0  0  0  0  0999 V2000
    4.9029    0.0867    0.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4765   -1.0939    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910   -0.8877   -0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4011    0.0656   -1.7539 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908   -0.3814    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363   -0.2062   -0.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1247    0.2606    0.1773 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1088   -0.7136    0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051   -0.3207    0.7014 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3130   -1.4249    0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754   -2.6358    1.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503    0.9591    0.1619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1761    0.8512   -0.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9656    1.4115   -0.9802 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0159    0.4982   -2.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698    1.5694   -0.4179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6187    2.5170    0.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9260   -0.0180    1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270   -1.5010   -0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2778   -1.8590    0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9345   -1.8370   -1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9028    0.8142   -1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -1.1778    0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3678    0.5694    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308    0.3785    1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1752   -0.2939    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2973   -1.2132    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5139   -1.5730   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1949   -3.0770    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680    1.7321    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7350    0.9253    0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150    2.3901   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476    0.1843   -2.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274    1.9387   -1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2138    3.0620    0.6031 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  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  6
 15 33  1  0
 16 34  1  6
 17 35  1  0
M  END


  Mrv0541 02231220512D          

 17 17  0  0  1  0            999 V2000
   16.5093  -12.0136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5093  -12.8386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2242  -11.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7943  -11.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2242  -13.2235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7943  -13.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9391  -12.0136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9391  -12.8386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2242  -14.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6541  -11.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6541  -13.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0794  -12.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5137  -11.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7988  -11.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0839  -11.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3690  -11.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0839  -12.3986    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  0  0  0  0
 16 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047796

> <DATABASE_NAME>
MIME

> <SMILES>
OCC(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-VGPGGAHRSA-N

> <FORMULA>
C9H18O8

> <MOLECULAR_WEIGHT>
254.2344

> <EXACT_MASS>
254.100167552

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
24.272739571479228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-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>
52.929399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.60e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
galactosylglycerol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006790
     RDKit          3D
Galactosylglycerol
 35 35  0  0  0  0  0  0  0  0999 V2000
    4.9029    0.0867    0.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4765   -1.0939    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910   -0.8877   -0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4011    0.0656   -1.7539 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908   -0.3814    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363   -0.2062   -0.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1247    0.2606    0.1773 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1088   -0.7136    0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051   -0.3207    0.7014 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3130   -1.4249    0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754   -2.6358    1.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503    0.9591    0.1619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1761    0.8512   -0.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9656    1.4115   -0.9802 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0159    0.4982   -2.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698    1.5694   -0.4179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6187    2.5170    0.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9260   -0.0180    1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270   -1.5010   -0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2778   -1.8590    0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9345   -1.8370   -1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9028    0.8142   -1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -1.1778    0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3678    0.5694    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308    0.3785    1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1752   -0.2939    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2973   -1.2132    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5139   -1.5730   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1949   -3.0770    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680    1.7321    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7350    0.9253    0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150    2.3901   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476    0.1843   -2.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274    1.9387   -1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2138    3.0620    0.6031 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  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  6
 15 33  1  0
 16 34  1  6
 17 35  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      30.817 -22.425   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.817 -23.965   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      32.152 -21.604   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      29.483 -21.656   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      32.152 -24.684   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      29.483 -24.684   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      33.486 -22.425   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      33.486 -23.965   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      32.152 -26.224   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      34.821 -21.604   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      34.821 -24.684   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      28.148 -22.425   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      40.159 -21.604   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      38.824 -20.834   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      37.490 -21.604   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.155 -20.834   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      37.490 -23.144   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    HMDB0006790
HETATM    1  O1  UNL     1       4.903   0.087   0.611  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.476  -1.094   0.020  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.191  -0.888  -0.751  1.00  0.00           C  
HETATM    4  O2  UNL     1       3.401   0.066  -1.754  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.091  -0.381   0.161  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.936  -0.206  -0.598  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.125   0.261   0.177  1.00  0.00           C  
HETATM    8  O4  UNL     1      -1.109  -0.714   0.141  1.00  0.00           O  
HETATM    9  C5  UNL     1      -2.305  -0.321   0.701  1.00  0.00           C  
HETATM   10  C6  UNL     1      -3.313  -1.425   0.432  1.00  0.00           C  
HETATM   11  O5  UNL     1      -2.875  -2.636   1.014  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.850   0.959   0.162  1.00  0.00           C  
HETATM   13  O6  UNL     1      -4.176   0.851  -0.255  1.00  0.00           O  
HETATM   14  C8  UNL     1      -1.966   1.411  -0.980  1.00  0.00           C  
HETATM   15  O7  UNL     1      -2.016   0.498  -2.026  1.00  0.00           O  
HETATM   16  C9  UNL     1      -0.570   1.569  -0.418  1.00  0.00           C  
HETATM   17  O8  UNL     1      -0.619   2.517   0.589  1.00  0.00           O  
HETATM   18  H1  UNL     1       4.926  -0.018   1.591  1.00  0.00           H  
HETATM   19  H2  UNL     1       5.227  -1.501  -0.675  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.278  -1.859   0.819  1.00  0.00           H  
HETATM   21  H4  UNL     1       2.934  -1.837  -1.221  1.00  0.00           H  
HETATM   22  H5  UNL     1       3.903   0.814  -1.382  1.00  0.00           H  
HETATM   23  H6  UNL     1       1.864  -1.178   0.904  1.00  0.00           H  
HETATM   24  H7  UNL     1       2.368   0.569   0.615  1.00  0.00           H  
HETATM   25  H8  UNL     1       0.231   0.378   1.239  1.00  0.00           H  
HETATM   26  H9  UNL     1      -2.175  -0.294   1.817  1.00  0.00           H  
HETATM   27  H10 UNL     1      -4.297  -1.213   0.932  1.00  0.00           H  
HETATM   28  H11 UNL     1      -3.514  -1.573  -0.636  1.00  0.00           H  
HETATM   29  H12 UNL     1      -2.195  -3.077   0.447  1.00  0.00           H  
HETATM   30  H13 UNL     1      -2.768   1.732   0.974  1.00  0.00           H  
HETATM   31  H14 UNL     1      -4.735   0.925   0.574  1.00  0.00           H  
HETATM   32  H15 UNL     1      -2.315   2.390  -1.402  1.00  0.00           H  
HETATM   33  H16 UNL     1      -1.148   0.184  -2.332  1.00  0.00           H  
HETATM   34  H17 UNL     1       0.127   1.939  -1.200  1.00  0.00           H  
HETATM   35  H18 UNL     1       0.214   3.062   0.603  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

HMDB0006790
     RDKit          3D
Galactosylglycerol
 35 35  0  0  0  0  0  0  0  0999 V2000
    4.9029    0.0867    0.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4765   -1.0939    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910   -0.8877   -0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4011    0.0656   -1.7539 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908   -0.3814    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363   -0.2062   -0.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1247    0.2606    0.1773 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1088   -0.7136    0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051   -0.3207    0.7014 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3130   -1.4249    0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754   -2.6358    1.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503    0.9591    0.1619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1761    0.8512   -0.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9656    1.4115   -0.9802 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0159    0.4982   -2.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698    1.5694   -0.4179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6187    2.5170    0.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9260   -0.0180    1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270   -1.5010   -0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2778   -1.8590    0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9345   -1.8370   -1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9028    0.8142   -1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -1.1778    0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3678    0.5694    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308    0.3785    1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1752   -0.2939    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2973   -1.2132    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5139   -1.5730   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1949   -3.0770    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680    1.7321    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7350    0.9253    0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150    2.3901   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476    0.1843   -2.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274    1.9387   -1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2138    3.0620    0.6031 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  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  6
 15 33  1  0
 16 34  1  6
 17 35  1  0
M  END

Synonyms

Value	Source
(2R,3R,4S,5R,6R)-2-[(2R)-2,3-Dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	HMDB
3-b-D-Galactosyl-sn-glycerol	HMDB
3-beta-D-Galactosyl-sn-glycerol	HMDB
3-beta-delta-Galactosyl-sn-glycerol	HMDB
Azepan-2-one	HMDB

Molecular Formula

C₉H₁₈O₈

Average Mass

254.2344

Monoisotopic Mass

254.100167552

IUPAC Name

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

Traditional Name

galactosylglycerol

CAS Registry Number

Not Available

SMILES

OCC(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-VGPGGAHRSA-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

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted 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	24.27 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01pc-8950000000-2ab0ad026160a115d34a	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (6 TMS) - 70eV, Positive	splash10-00di-1120229000-fb00db4830a4b4ea861f	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-2290000000-2a5149feb24795c7b79d	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004l-9230000000-2a96dc687f7a244ae29a	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004l-9500000000-ec5346c07e7023876c0d	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-5690000000-6778794a074e42e6e8fd	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0itc-7930000000-60a6b3e596cefbf15555	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-9300000000-67ad70b9f13e121d5e0c	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0w29-1690000000-8198e0d9b54e0889ea5c	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0r0c-9430000000-12dd3c060d7e8ad406ef	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-393bf60f5c57a1c20727	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-0390000000-eeb61f13ce6373429218	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9530000000-caee0578db41f8d047b0	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056r-9000000000-66eeaad1c45d16391f48	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191915	Pancreatic lipase-related protein 2	Enzyme	P54317	Homo sapiens
MMDBp0192033	Lactase-phlorizin hydrolase	Enzyme	P09848	Homo sapiens
MMDBp0192361	Alpha-galactosidase A	Enzyme	P06280	Homo sapiens
MMDBp0192463	Beta-galactosidase	Enzyme	P16278	Homo sapiens
MMDBp0193363	Glycophorin-B	Enzyme	P06028	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0002630	Galactosylglycerol	D-Galactose	galactosidase, alpha		VMH; KEGG	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0006790

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024079

KNApSAcK ID

Not Available

Chemspider ID

570889

KEGG Compound ID

C05401

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

656504

PDB ID

Not Available

ChEBI ID

15754

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for Galactosylglycerol (MMDBc0047796)

MOL for #<Metabolite:0x00007fdb4034a710>

3D MOL for #<Metabolite:0x00007fdb4034a710>

3D SDF for #<Metabolite:0x00007fdb4034a710>

3D-SDF for #<Metabolite:0x00007fdb4034a710>

PDB for #<Metabolite:0x00007fdb4034a710>

3D PDB for #<Metabolite:0x00007fdb4034a710>

SMILES for #<Metabolite:0x00007fdb4034a710>

INCHI for #<Metabolite:0x00007fdb4034a710>

Structure for #<Metabolite:0x00007fdb4034a710>

3D Structure for #<Metabolite:0x00007fdb4034a710>