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Showing metabocard for beta-D-Galactose (HMDB0003449)

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enzymes (10) Show 10 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2006-08-12 21:14:26 UTC
Update Date2023-02-21 17:16:40 UTC
HMDB IDHMDB0003449
Secondary Accession Numbers
  • HMDB03449
Metabolite Identification
Common Namebeta-D-Galactose
DescriptionGalactose is an optical isomer of glucose. An aldohexose that occurs naturally in the D-form in lactose, cerebrosides, gangliosides, and mucoproteins. Deficiency of galactosyl-1-phosphate uridyltransferase (Galactose-1-phosphate uridyl-transferase deficiency disease) causes an error in galactose metabolism called galactosemia, resulting in elevations of galactose in the blood. Galactose (Gal) (also called brain sugar) is a type of sugar found in dairy products, in sugar beets and other gums and mucilages. It is also synthesized by the body, where it forms part of glycolipids and glycoproteins in several tissues. It is considered a nutritive sweetener because it has food energy. Galactose is less sweet than glucose and not very water-soluble. Galactose is a monosaccharide constituent, together with glucose, of the disaccharide lactose. The hydrolysis of lactose to glucose and galactose is catalyzed by the enzyme beta-galactosidase, a lactase. In the human body, glucose is changed into galactose in order to enable the mammary glands to secrete lactose. Galactan is a polymer of the sugar galactose. It is found in hemicellulose and can be converted to galactose by hydrolysis.
Structure
Data?1676999800
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0003449 (beta-D-Galactose)


  Mrv1652309042000292D          

 17 17  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  6  0  0  0
  5 10  1  6  0  0  0
  6 11  1  1  0  0  0
 12  2  1  0  0  0  0
 12  6  1  0  0  0  0
  2 13  1  6  0  0  0
  3 14  1  6  0  0  0
  4 15  1  6  0  0  0
  5 16  1  1  0  0  0
  6 17  1  6  0  0  0
M  END
Download

3D MOL for HMDB0003449 (beta-D-Galactose)

HMDB0003449
     RDKit          3D
beta-D-Galactose
 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.4253    0.1400    1.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863   -0.0579    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167   -0.0245   -0.3844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6793    1.2076   -0.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5955    1.3976   -0.6062 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0387    2.6446   -0.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109    0.3411    0.0095 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8373    0.5835   -0.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144   -0.9882   -0.5234 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8652   -2.0315   -0.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784   -1.1845    0.0333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2535   -1.2445    1.4227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4139    1.0880    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2513    0.7179   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0957   -1.0331    0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893   -0.1199   -1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    1.2913   -1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959    3.3284   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3595    0.3187    1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280    0.5666    0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9047   -0.9194   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379   -2.3907   -0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522   -2.1112   -0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557   -1.5198    1.7076 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
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11  3  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  6
  5 17  1  6
  6 18  1  0
  7 19  1  1
  8 20  1  0
  9 21  1  6
 10 22  1  0
 11 23  1  6
 12 24  1  0
M  END
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3D SDF for HMDB0003449 (beta-D-Galactose)


  Mrv1652309042000292D          

 17 17  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  6  0  0  0
  5 10  1  6  0  0  0
  6 11  1  1  0  0  0
 12  2  1  0  0  0  0
 12  6  1  0  0  0  0
  2 13  1  6  0  0  0
  3 14  1  6  0  0  0
  4 15  1  6  0  0  0
  5 16  1  1  0  0  0
  6 17  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0003449

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1

> <INCHI_KEY>
WQZGKKKJIJFFOK-FPRJBGLDSA-N

> <FORMULA>
C6H12O6

> <MOLECULAR_WEIGHT>
180.1559

> <EXACT_MASS>
180.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.332540437406198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-2.932539218

> <ALOGPS_LOGS>
0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.687538461190869

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.298101552080594

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810792051782764

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
35.923399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.82e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β D-galactose

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0003449 (beta-D-Galactose)

HMDB0003449
     RDKit          3D
beta-D-Galactose
 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.4253    0.1400    1.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863   -0.0579    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167   -0.0245   -0.3844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6793    1.2076   -0.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5955    1.3976   -0.6062 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0387    2.6446   -0.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109    0.3411    0.0095 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8373    0.5835   -0.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144   -0.9882   -0.5234 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8652   -2.0315   -0.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784   -1.1845    0.0333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2535   -1.2445    1.4227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4139    1.0880    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2513    0.7179   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0957   -1.0331    0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893   -0.1199   -1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    1.2913   -1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959    3.3284   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3595    0.3187    1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280    0.5666    0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9047   -0.9194   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379   -2.3907   -0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522   -2.1112   -0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557   -1.5198    1.7076 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
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11  3  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  6
  5 17  1  6
  6 18  1  0
  7 19  1  1
  8 20  1  0
  9 21  1  6
 10 22  1  0
 11 23  1  6
 12 24  1  0
M  END
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PDB for HMDB0003449 (beta-D-Galactose)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   13  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0      -1.334   0.770   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       0.000  -1.540   0.000  0.00  0.00           H+0
CONECT    1    2    7                                                       
CONECT    2    1    3   12   13                                             
CONECT    3    2    4    8   14                                             
CONECT    4    3    5    9   15                                             
CONECT    5    4    6   10   16                                             
CONECT    6    5   11   12   17                                             
CONECT    7    1                                                            
CONECT    8    3                                                            
CONECT    9    4                                                            
CONECT   10    5                                                            
CONECT   11    6                                                            
CONECT   12    2    6                                                       
CONECT   13    2                                                            
CONECT   14    3                                                            
CONECT   15    4                                                            
CONECT   16    5                                                            
CONECT   17    6                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END
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3D PDB for HMDB0003449 (beta-D-Galactose)

COMPND    HMDB0003449
HETATM    1  O1  UNL     1      -2.425   0.140   1.658  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.586  -0.058   0.308  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.217  -0.025  -0.384  1.00  0.00           C  
HETATM    4  O2  UNL     1      -0.679   1.208  -0.136  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.595   1.398  -0.606  1.00  0.00           C  
HETATM    6  O3  UNL     1       1.039   2.645  -0.147  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.511   0.341   0.010  1.00  0.00           C  
HETATM    8  O4  UNL     1       2.837   0.583  -0.327  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.014  -0.988  -0.523  1.00  0.00           C  
HETATM   10  O5  UNL     1       1.865  -2.031  -0.185  1.00  0.00           O  
HETATM   11  C6  UNL     1      -0.378  -1.184   0.033  1.00  0.00           C  
HETATM   12  O6  UNL     1      -0.253  -1.245   1.423  1.00  0.00           O  
HETATM   13  H1  UNL     1      -2.414   1.088   1.929  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.251   0.718  -0.124  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.096  -1.033   0.101  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.389  -0.120  -1.490  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.698   1.291  -1.704  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.296   3.328  -0.183  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.360   0.319   1.113  1.00  0.00           H  
HETATM   20  H8  UNL     1       3.428   0.567   0.474  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.905  -0.919  -1.628  1.00  0.00           H  
HETATM   22  H10 UNL     1       2.338  -2.391  -0.986  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.852  -2.111  -0.334  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.656  -1.520   1.708  1.00  0.00           H  
CONECT    1    2   13
CONECT    2    3   14   15
CONECT    3    4   11   16
CONECT    4    5
CONECT    5    6    7   17
CONECT    6   18
CONECT    7    8    9   19
CONECT    8   20
CONECT    9   10   11   21
CONECT   10   22
CONECT   11   12   23
CONECT   12   24
END
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SMILES for HMDB0003449 (beta-D-Galactose)

[H][C@@]1(O)O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O
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INCHI for HMDB0003449 (beta-D-Galactose)

InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1
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Synonyms
ValueSource
beta-D-GalChEBI
Gal-betaChEBI
b-D-GalGenerator
β-D-GalGenerator
b-D-GalactoseGenerator
β-D-GalactoseGenerator
Gal-bGenerator
Gal-βGenerator
b-GalactoseHMDB
beta D-GalactoseHMDB
beta-D-GalactopyranoseHMDB
beta-D-GalactosideHMDB
beta-GalactoseHMDB
D-GalactoseHMDB
β-D-GalactopyranoseHMDB
beta-D-GalactoseHMDB
β-GalactoseHMDB
Chemical FormulaC6H12O6
Average Molecular Weight180.1559
Monoisotopic Molecular Weight180.063388116
IUPAC Name(2R,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
Traditional Nameβ D-galactose
CAS Registry Number7296-64-2
SMILES
[H][C@@]1(O)O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O
InChI Identifier
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1
InChI KeyWQZGKKKJIJFFOK-FPRJBGLDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentHexoses
Alternative Parents
Substituents
  • Hexose monosaccharide
  • Oxane
  • Secondary alcohol
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility782 g/LALOGPS
logP-2.6ALOGPS
logP-2.9ChemAxon
logS0.64ALOGPS
pKa (Strongest Acidic)11.3ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area110.38 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.92 m³·mol⁻¹ChemAxon
Polarizability16.33 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+139.27431661259
DarkChem[M-H]-133.4531661259
DeepCCS[M+H]+141.28230932474
DeepCCS[M-H]-138.88730932474
DeepCCS[M-2H]-173.37330932474
DeepCCS[M+Na]+147.70130932474
AllCCS[M+H]+141.032859911
AllCCS[M+H-H2O]+136.832859911
AllCCS[M+NH4]+145.032859911
AllCCS[M+Na]+146.232859911
AllCCS[M-H]-131.832859911
AllCCS[M+Na-2H]-132.832859911
AllCCS[M+HCOO]-134.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
beta-D-GalactoseOC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O3448.8Standard polar33892256
beta-D-GalactoseOC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O1916.4Standard non polar33892256
beta-D-GalactoseOC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O1649.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
beta-D-Galactose,1TMS,isomer #1C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O1738.4Semi standard non polar33892256
beta-D-Galactose,1TMS,isomer #2C[Si](C)(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O1673.8Semi standard non polar33892256
beta-D-Galactose,1TMS,isomer #3C[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O1683.6Semi standard non polar33892256
beta-D-Galactose,1TMS,isomer #4C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1O1688.3Semi standard non polar33892256
beta-D-Galactose,1TMS,isomer #5C[Si](C)(C)O[C@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O1678.0Semi standard non polar33892256
beta-D-Galactose,2TMS,isomer #1C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O1722.4Semi standard non polar33892256
beta-D-Galactose,2TMS,isomer #10C[Si](C)(C)O[C@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C1681.6Semi standard non polar33892256
beta-D-Galactose,2TMS,isomer #2C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O1737.0Semi standard non polar33892256
beta-D-Galactose,2TMS,isomer #3C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O1742.6Semi standard non polar33892256
beta-D-Galactose,2TMS,isomer #4C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C1712.2Semi standard non polar33892256
beta-D-Galactose,2TMS,isomer #5C[Si](C)(C)O[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O1701.4Semi standard non polar33892256
beta-D-Galactose,2TMS,isomer #6C[Si](C)(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O1703.5Semi standard non polar33892256
beta-D-Galactose,2TMS,isomer #7C[Si](C)(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C1679.6Semi standard non polar33892256
beta-D-Galactose,2TMS,isomer #8C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1O[Si](C)(C)C1692.2Semi standard non polar33892256
beta-D-Galactose,2TMS,isomer #9C[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H](CO)O[C@H]1O1697.1Semi standard non polar33892256
beta-D-Galactose,3TMS,isomer #1C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O1703.6Semi standard non polar33892256
beta-D-Galactose,3TMS,isomer #10C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)O[C@@H]1CO1736.7Semi standard non polar33892256
beta-D-Galactose,3TMS,isomer #2C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O1753.4Semi standard non polar33892256
beta-D-Galactose,3TMS,isomer #3C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C1717.5Semi standard non polar33892256
beta-D-Galactose,3TMS,isomer #4C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O1748.2Semi standard non polar33892256
beta-D-Galactose,3TMS,isomer #5C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C1766.0Semi standard non polar33892256
beta-D-Galactose,3TMS,isomer #6C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C1701.0Semi standard non polar33892256
beta-D-Galactose,3TMS,isomer #7C[Si](C)(C)O[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O1739.0Semi standard non polar33892256
beta-D-Galactose,3TMS,isomer #8C[Si](C)(C)O[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C1733.4Semi standard non polar33892256
beta-D-Galactose,3TMS,isomer #9C[Si](C)(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C1725.4Semi standard non polar33892256
beta-D-Galactose,4TMS,isomer #1C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O1815.5Semi standard non polar33892256
beta-D-Galactose,4TMS,isomer #2C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C1815.2Semi standard non polar33892256
beta-D-Galactose,4TMS,isomer #3C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C1820.5Semi standard non polar33892256
beta-D-Galactose,4TMS,isomer #4C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C1819.4Semi standard non polar33892256
beta-D-Galactose,4TMS,isomer #5C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)O[C@@H]1CO1800.9Semi standard non polar33892256
beta-D-Galactose,5TMS,isomer #1C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C1877.4Semi standard non polar33892256
beta-D-Galactose,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O2002.6Semi standard non polar33892256
beta-D-Galactose,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O1940.1Semi standard non polar33892256
beta-D-Galactose,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O1940.5Semi standard non polar33892256
beta-D-Galactose,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1O1947.1Semi standard non polar33892256
beta-D-Galactose,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O1943.8Semi standard non polar33892256
beta-D-Galactose,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H]1O2208.7Semi standard non polar33892256
beta-D-Galactose,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C2181.6Semi standard non polar33892256
beta-D-Galactose,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O2210.9Semi standard non polar33892256
beta-D-Galactose,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O2219.8Semi standard non polar33892256
beta-D-Galactose,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C2197.5Semi standard non polar33892256
beta-D-Galactose,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O2193.9Semi standard non polar33892256
beta-D-Galactose,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O2195.0Semi standard non polar33892256
beta-D-Galactose,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C2180.7Semi standard non polar33892256
beta-D-Galactose,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C2192.8Semi standard non polar33892256
beta-D-Galactose,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1O2190.8Semi standard non polar33892256
beta-D-Galactose,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O2441.4Semi standard non polar33892256
beta-D-Galactose,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)O[C@@H]1CO2455.2Semi standard non polar33892256
beta-D-Galactose,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O2449.6Semi standard non polar33892256
beta-D-Galactose,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C2445.1Semi standard non polar33892256
beta-D-Galactose,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O2466.7Semi standard non polar33892256
beta-D-Galactose,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C2468.7Semi standard non polar33892256
beta-D-Galactose,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C2439.7Semi standard non polar33892256
beta-D-Galactose,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O2451.2Semi standard non polar33892256
beta-D-Galactose,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C2451.3Semi standard non polar33892256
beta-D-Galactose,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C2454.9Semi standard non polar33892256
beta-D-Galactose,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O2671.4Semi standard non polar33892256
beta-D-Galactose,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C2668.4Semi standard non polar33892256
beta-D-Galactose,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C2664.4Semi standard non polar33892256
beta-D-Galactose,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C2681.0Semi standard non polar33892256
beta-D-Galactose,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H]1CO2669.4Semi standard non polar33892256
beta-D-Galactose,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C2890.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - beta-D-Galactose GC-MS (Non-derivatized) - 70eV, Positivesplash10-0np0-9700000000-e8d638dc817e46b97d7b2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-D-Galactose GC-MS (5 TMS) - 70eV, Positivesplash10-004i-6122690000-eaf6f7adf34ccd0c667b2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-D-Galactose GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - beta-D-Galactose Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-0019-3900000000-3b00dcca100b6e3bb2282012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - beta-D-Galactose Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-0002-9000000000-867bfd833e01f30337472012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - beta-D-Galactose Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-066r-9000000000-65a7d765a9429db38b1f2012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - beta-D-Galactose LC-ESI-QFT , negative-QTOFsplash10-0ab9-9000000000-524ca56240af3dffbacb2020-07-21HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-Galactose 10V, Positive-QTOFsplash10-01q9-0900000000-b0bc47623e7b2ca31c022016-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-Galactose 20V, Positive-QTOFsplash10-03ea-3900000000-648e1637af29cf2a35182016-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-Galactose 40V, Positive-QTOFsplash10-0007-9200000000-9e6f46a1cbf52d6e347a2016-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-Galactose 10V, Negative-QTOFsplash10-004i-2900000000-a4ec4f0b1e29e360a9522016-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-Galactose 20V, Negative-QTOFsplash10-01t9-6900000000-7b3ea9c64ecc8d4ac8672016-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-Galactose 40V, Negative-QTOFsplash10-052f-9100000000-ec2bf4918640a0a363982016-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-Galactose 10V, Negative-QTOFsplash10-004i-2900000000-2448926b508622464fe72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-Galactose 20V, Negative-QTOFsplash10-056r-8900000000-4c073cb93b78120113e62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-Galactose 40V, Negative-QTOFsplash10-0a4l-9000000000-ece70093ab5d3c331ac42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-Galactose 10V, Positive-QTOFsplash10-01qa-0900000000-04ceb34d441ff6a757632021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-Galactose 20V, Positive-QTOFsplash10-03dl-9400000000-a8f1ceab155611f949c12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-Galactose 40V, Positive-QTOFsplash10-01ow-9000000000-358f68fc2b7a72c275462021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Lysosome
Biospecimen Locations
  • Feces
Tissue Locations
  • Bladder
  • Brain
  • Epidermis
  • Fibroblasts
  • Intestine
  • Kidney
  • Liver
  • Neuron
  • Ovary
  • Placenta
  • Platelet
  • Skeletal Muscle
  • Spleen
  • Testis
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedInfant (0-1 year old)Both
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021788
KNApSAcK IDNot Available
Chemspider ID388476
KEGG Compound IDC00962
BioCyc IDGALACTOSE
BiGG ID33945
Wikipedia LinkNot Available
METLIN ID6933
PubChem Compound439353
PDB IDNot Available
ChEBI ID27667
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceWolfrom, M. L.; Thompson, A.; Inatome, M. Acyl migration in the D-galactose structure. Journal of the American Chemical Society (1957), 79 3868-71.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Sweatman BC, Farrant RD, Holmes E, Ghauri FY, Nicholson JK, Lindon JC: 600 MHz 1H-NMR spectroscopy of human cerebrospinal fluid: effects of sample manipulation and assignment of resonances. J Pharm Biomed Anal. 1993 Aug;11(8):651-64. [PubMed:8257730 ]
  2. Ning C, Reynolds R, Chen J, Yager C, Berry GT, McNamara PD, Leslie N, Segal S: Galactose metabolism by the mouse with galactose-1-phosphate uridyltransferase deficiency. Pediatr Res. 2000 Aug;48(2):211-7. [PubMed:10926297 ]
  3. Rapoport EM, Nekrasov MV, Khaidukov SV, Svirshchevskaya EV, Zhigis LS, Kozlov LV, Batalova TN, Zubov VP, Bovin NV: Cellular localization of the galactose-binding lectin from human serum. Biochemistry (Mosc). 2000 Nov;65(11):1316-20. [PubMed:11112850 ]
  4. Seiler CA, Renner EL, Czerniak A, Didonna D, Buchler MW, Reichen J: Early acute cellular rejection: no effect on late hepatic allograft function in man. Transpl Int. 1999;12(3):195-201. [PubMed:10429957 ]
  5. van den Nieuwenhof IM, Renardel de Lavalette C, Diaz N, van Die I, van den Berg TK: Differential galactosylation of neuronal and haematopoietic signal regulatory protein-alpha determines its cellular binding-specificity. J Cell Sci. 2001 Apr;114(Pt 7):1321-9. [PubMed:11256998 ]
  6. Ono H, Mawatari H, Mizoguchi N, Eguchi T, Sakura N, Hamakawa M: Transient galactosemia detected by neonatal mass screening. Pediatr Int. 1999 Jun;41(3):281-4. [PubMed:10365579 ]
  7. Niebroj-Dobosz I, Janik P, Jamrozik Z, Kwiecinski H: Immunochemical quantification of glycoconjugates in serum and cerebrospinal fluid of amyotrophic lateral sclerosis patients. Eur J Neurol. 1999 May;6(3):335-40. [PubMed:10210915 ]
  8. Schmidt LE, Ott P, Tygstrup N: Galactose elimination capacity as a prognostic marker in patients with severe acetaminophen-induced hepatotoxicity: 10 years' experience. Clin Gastroenterol Hepatol. 2004 May;2(5):418-24. [PubMed:15118981 ]
  9. Mizoguchi N, Ono H, Eguchi T, Sakura N: Galactose metabolites in blood from neonates with and without hypergalactosaemia detected by mass screening. Eur J Pediatr. 2000 Nov;159(11):851-3. [PubMed:11079200 ]
  10. Nakagawa F, Schulte BA, Spicer SS: Lectin cytochemical evaluation of somatosensory neurons and their peripheral and central processes in rat and man. Cell Tissue Res. 1986;245(3):579-89. [PubMed:3757018 ]
  11. Hanisch FG, Heimbuchel G, Baldus SE, Uhlenbruck G, Schmits R, Pfreundschuh M, Schwonzen M, Vierbuchen M, Bara J, Peter-Katalinic J: Monoclonal antibody FW6 defines an epitope on alpha 3/4-monofucosylated polylactosaminoglycans expressed by fetal and colon carcinoma-associated mucins. Cancer Res. 1993 Sep 15;53(18):4367-75. [PubMed:8364932 ]
  12. Muthusamy A, Erickson DR, Sheykhnazari M, Bhavanandan VP: Enhanced binding of modified pentosan polysulfate and heparin to bladder--a strategy for improved treatment of interstitial cystitis. Urology. 2006 Jan;67(1):209-13. [PubMed:16413377 ]
  13. Furuhashi M, Suzuki S, Tomoda Y, Suganuma N: Role of the Pro-Leu-Arg motif in glycosylation of human gonadotropin alpha-subunit. Endocrinology. 1995 May;136(5):2270-5. [PubMed:7536667 ]
  14. Goluboff ET, Mertz JR, Tres LL, Kierszenbaum AL: Galactosyl receptor in human testis and sperm is antigenically related to the minor C-type (Ca(2+)-dependent) lectin variant of human and rat liver. Mol Reprod Dev. 1995 Apr;40(4):460-6. [PubMed:7598912 ]
  15. Kalichman MW, Powell HC, Mizisin AP: Reactive, degenerative, and proliferative Schwann cell responses in experimental galactose and human diabetic neuropathy. Acta Neuropathol. 1998 Jan;95(1):47-56. [PubMed:9452821 ]
  16. Stanley A, Osler T: Senescence and the healing rates of venous ulcers. J Vasc Surg. 2001 Jun;33(6):1206-11. [PubMed:11389419 ]
  17. Wan H, Perez DR: Quail carry sialic acid receptors compatible with binding of avian and human influenza viruses. Virology. 2006 Mar 15;346(2):278-86. Epub 2005 Dec 2. [PubMed:16325879 ]
  18. Puch S, Bhavanandan VP: Endogenous carbohydrate-binding proteins of rabbit and human bladder. Urology. 1999 Apr;53(4):848-52. [PubMed:10197873 ]
  19. Bhavanandan VP, Puch S, Guo X, Jiang W: Galectins and other endogenous carbohydrate-binding proteins of animal bladder. Adv Exp Med Biol. 2001;491:95-108. [PubMed:14533792 ]
  20. Chen YT, Mattison DR, Bercu BB, Schulman JD: Resistance of the male gonad to a high galactose diet. Pediatr Res. 1984 Apr;18(4):345-8. [PubMed:6718090 ]

Enzymes

Enzyme Details
1. Aldose reductase
General function:
Involved in oxidoreductase activity
Specific function:
Catalyzes the NADPH-dependent reduction of a wide variety of carbonyl-containing compounds to their corresponding alcohols with a broad range of catalytic efficiencies.
Gene Name:
AKR1B1
Uniprot ID:
P15121
Molecular weight:
35853.125
Reactions
beta-D-Galactose + NADH + Hydrogen Ion → Galactitol + NADdetails
beta-D-Galactose + NADPH + Hydrogen Ion → Galactitol + NADPdetails
Enzyme Details
2. Galactocerebrosidase
General function:
Involved in galactosylceramidase activity
Specific function:
Hydrolyzes the galactose ester bonds of galactosylceramide, galactosylsphingosine, lactosylceramide, and monogalactosyldiglyceride. Enzyme with very low activity responsible for the lysosomal catabolism of galactosylceramide, a major lipid in myelin, kidney and epithelial cells of small intestine and colon.
Gene Name:
GALC
Uniprot ID:
P54803
Molecular weight:
77062.86
Reactions
D-galactosyl-N-acylsphingosine + Water → beta-D-Galactose + N-acylsphingosinedetails
Galactosylceramide + Water → beta-D-Galactose + N-Acylsphingosinedetails
Enzyme Details
3. Lactase-phlorizin hydrolase
General function:
Involved in hydrolase activity, hydrolyzing O-glycosyl compounds
Specific function:
LPH splits lactose in the small intestine.
Gene Name:
LCT
Uniprot ID:
P09848
Molecular weight:
218584.77
Reactions
beta-Lactose + Water → beta-D-Galactose + D-Glucosedetails
beta-Lactose + Water → alpha-D-Glucose + beta-D-Galactosedetails
Lactose + Water → D-Glucose + beta-D-Galactosedetails
Enzyme Details
4. Alpha-galactosidase A
General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
GLA
Uniprot ID:
P06280
Molecular weight:
Not Available
Reactions
Melibiose + Water → beta-D-Galactose + D-Glucosedetails
Raffinose + Water → beta-D-Galactose + Sucrosedetails
Galactosylglycerol + Water → beta-D-Galactose + Glyceroldetails
Galactinol + Water → myo-Inositol + beta-D-Galactosedetails
Epimelibiose + Water → D-Mannose + beta-D-Galactosedetails
Melibiitol + Water → Sorbitol + beta-D-Galactosedetails
Stachyose + Water → Raffinose + beta-D-Galactosedetails
Digalactosylceramide + Water → Galactosylceramide + beta-D-Galactosedetails
Digalactosyl-diacylglycerol + Water → 1,2-Diacyl-3-beta-D-galactosyl-sn-glycerol + beta-D-Galactosedetails
D-Gal alpha 1->6D-Gal alpha 1->6D-Glucose + Water → beta-D-Galactose + Melibiosedetails
Water + Globotriaosylceramide → beta-D-Galactose + Lactosylceramidedetails
Melibiose + Water → beta-D-Galactose + D-Glucosedetails
Enzyme Details
5. Beta-galactosidase
General function:
Involved in hydrolase activity, hydrolyzing O-glycosyl compounds
Specific function:
Cleaves beta-linked terminal galactosyl residues from gangliosides, glycoproteins, and glycosaminoglycans. Isoform 2 has no beta-galactosidase catalytic activity, but plays functional roles in the formation of extracellular elastic fibers (elastogenesis) and in the development of connective tissue. Seems to be identical to the elastin-binding protein (EBP), a major component of the non-integrin cell surface receptor expressed on fibroblasts, smooth muscle cells, chondroblasts, leukocytes, and certain cancer cell types. In elastin producing cells, associates with tropoelastin intracellularly and functions as a recycling molecular chaperone which facilitates the secretions of tropoelastin and its assembly into elastic fibers.
Gene Name:
GLB1
Uniprot ID:
P16278
Molecular weight:
Not Available
Reactions
beta-Lactose + Water → alpha-D-Glucose + beta-D-Galactosedetails
beta-D-Galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide + Water → beta-D-Glucosyl-(1<->1)-ceramide + beta-D-Galactosedetails
D-Galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosylceramide + Water → N-Acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosylceramide + beta-D-Galactosedetails
GM1 + Water → GM2 + beta-D-Galactosedetails
+ Water → + beta-D-Galactosedetails
Enzyme Details
6. N-acetylgalactosamine kinase
General function:
Involved in galactokinase activity
Specific function:
Acts on GalNAc. Also acts as a galactokinase when galactose is present at high concentrations. May be involved in a salvage pathway for the reutilization of free GalNAc derived from the degradation of complex carbohydrates.
Gene Name:
GALK2
Uniprot ID:
Q01415
Molecular weight:
49234.57
Reactions
Adenosine triphosphate + beta-D-Galactose → ADP + Galactose 1-phosphatedetails
Enzyme Details
7. Galactokinase
General function:
Involved in galactokinase activity
Specific function:
Major enzyme for galactose metabolism.
Gene Name:
GALK1
Uniprot ID:
P51570
Molecular weight:
42271.805
Reactions
Adenosine triphosphate + beta-D-Galactose → ADP + Galactose 1-phosphatedetails
Enzyme Details
8. Beta-galactosidase
General function:
Involved in hydrolase activity, hydrolyzing O-glycosyl compounds
Specific function:
Hydrolysis of terminal non-reducing beta-D- galactose residues in beta-D-galactosides
Gene Name:
Not Available
Uniprot ID:
Q53H18
Molecular weight:
76109.2
Enzyme Details
9. Beta-galactosidase
General function:
Involved in hydrolase activity, hydrolyzing O-glycosyl compounds
Specific function:
Hydrolysis of terminal non-reducing beta-D- galactose residues in beta-D-galactosides
Gene Name:
Not Available
Uniprot ID:
Q53G40
Molecular weight:
76068.2
Enzyme Details
10. Aldo-keto reductase family 1 member B10
General function:
Not Available
Specific function:
Acts as all-trans-retinaldehyde reductase. Can efficiently reduce aliphatic and aromatic aldehydes, and is less active on hexoses (in vitro). May be responsible for detoxification of reactive aldehydes in the digested food before the nutrients are passed on to other organs.
Gene Name:
AKR1B10
Uniprot ID:
O60218
Molecular weight:
Not Available
Reactions
beta-D-Galactose + NADH + Hydrogen Ion → Galactitol + NADdetails
beta-D-Galactose + NADPH + Hydrogen Ion → Galactitol + NADPdetails