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Showing metabocard for L-Galactose (HMDB0033704)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 18:27:37 UTC
Update Date2022-03-07 02:53:49 UTC
HMDB IDHMDB0033704
Secondary Accession Numbers
  • HMDB33704
Metabolite Identification
Common NameL-Galactose
DescriptionL-Galactose, also known as α-L-galactose or L-galactopyranose, 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. L-Galactose is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on L-Galactose.
Structure
Data?1592416228
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033704 (L-Galactose)


  Mrv1652306172019492D          

 12 12  0  0  1  0            999 V2000
    0.3572    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0719    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7863    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  6  2  1  1  0  0  0
  7  3  1  6  0  0  0
  9  4  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  1  0  0  0
 10  5  1  6  0  0  0
  5 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033704 (L-Galactose)

HMDB0033704
     RDKit          3D
L-Galactose
 24 24  0  0  0  0  0  0  0  0999 V2000
    2.7804   -0.0250   -0.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189   -0.7690    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -0.5683    0.5547 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2103   -0.9915   -0.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1771   -1.1235   -0.6460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5168   -1.8119    0.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640    0.2689   -0.5549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7298    0.3354    0.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880    1.3280   -0.3896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0792    1.5106   -1.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260    0.8705    0.7104 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3097    1.7126    0.9134 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7407   -0.2544   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5287   -0.5429    1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914   -1.8597    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664   -1.2409    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039   -1.6576   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656   -2.7875    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676    0.5068   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6292    0.0764    0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019    2.2638   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865    1.5337   -1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811    0.9251    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188    2.3006    0.1738 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  1
  5 17  1  6
  6 18  1  0
  7 19  1  6
  8 20  1  0
  9 21  1  1
 10 22  1  0
 11 23  1  1
 12 24  1  0
M  END
Download

3D SDF for HMDB0033704 (L-Galactose)


  Mrv1652306172019492D          

 12 12  0  0  1  0            999 V2000
    0.3572    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0719    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7863    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  6  2  1  1  0  0  0
  7  3  1  6  0  0  0
  9  4  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  1  0  0  0
 10  5  1  6  0  0  0
  5 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033704

> <DATABASE_NAME>
hmdb

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

> <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+/m0/s1

> <INCHI_KEY>
WQZGKKKJIJFFOK-SXUWKVJYSA-N

> <FORMULA>
C6H12O6

> <MOLECULAR_WEIGHT>
180.1559

> <EXACT_MASS>
180.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.130085759034053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5S,6S)-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>
35.9234

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.82e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-L-galactose

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0033704 (L-Galactose)

HMDB0033704
     RDKit          3D
L-Galactose
 24 24  0  0  0  0  0  0  0  0999 V2000
    2.7804   -0.0250   -0.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189   -0.7690    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -0.5683    0.5547 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2103   -0.9915   -0.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1771   -1.1235   -0.6460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5168   -1.8119    0.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640    0.2689   -0.5549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7298    0.3354    0.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880    1.3280   -0.3896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0792    1.5106   -1.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260    0.8705    0.7104 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3097    1.7126    0.9134 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7407   -0.2544   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5287   -0.5429    1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914   -1.8597    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664   -1.2409    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039   -1.6576   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656   -2.7875    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676    0.5068   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6292    0.0764    0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019    2.2638   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865    1.5337   -1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811    0.9251    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188    2.3006    0.1738 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  1
  5 17  1  6
  6 18  1  0
  7 19  1  6
  8 20  1  0
  9 21  1  1
 10 22  1  0
 11 23  1  1
 12 24  1  0
M  END
Download

PDB for HMDB0033704 (L-Galactose)

HEADER    PROTEIN                                 17-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-20         0                                  
HETATM    1  O   UNK     0       0.667   2.310   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       3.334  -0.770   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       0.667  -2.310   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.001  -0.770   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.001   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.667  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.001   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.334   2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -3.334   1.540   0.000  0.00  0.00           O+0
CONECT    1    8   10                                                       
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    9                                                            
CONECT    5   10   12                                                       
CONECT    6    2    7    8                                                  
CONECT    7    3    6    9                                                  
CONECT    8    1    6   11                                                  
CONECT    9    4    7   10                                                  
CONECT   10    1    9    5                                                  
CONECT   11    8                                                            
CONECT   12    5                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0033704 (L-Galactose)

COMPND    HMDB0033704
HETATM    1  O1  UNL     1       2.780  -0.025  -0.364  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.119  -0.769   0.617  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.626  -0.568   0.555  1.00  0.00           C  
HETATM    4  O2  UNL     1       0.210  -0.991  -0.727  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.177  -1.123  -0.646  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.517  -1.812   0.519  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.764   0.269  -0.555  1.00  0.00           C  
HETATM    8  O4  UNL     1      -2.730   0.335   0.425  1.00  0.00           O  
HETATM    9  C5  UNL     1      -0.688   1.328  -0.390  1.00  0.00           C  
HETATM   10  O5  UNL     1      -0.079   1.511  -1.599  1.00  0.00           O  
HETATM   11  C6  UNL     1       0.226   0.871   0.710  1.00  0.00           C  
HETATM   12  O6  UNL     1       1.310   1.713   0.913  1.00  0.00           O  
HETATM   13  H1  UNL     1       3.741  -0.254  -0.279  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.529  -0.543   1.621  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.291  -1.860   0.379  1.00  0.00           H  
HETATM   16  H4  UNL     1       0.166  -1.241   1.302  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.504  -1.658  -1.541  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.466  -2.787   0.427  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.268   0.507  -1.537  1.00  0.00           H  
HETATM   20  H8  UNL     1      -3.629   0.076   0.084  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.202   2.264  -0.074  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.887   1.534  -1.608  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.381   0.925   1.663  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.519   2.301   0.174  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 HMDB0033704 (L-Galactose)

OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
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INCHI for HMDB0033704 (L-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+/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
WURCS=2.0/1,1,0/[a1221h-1a_1-5]/1/ChEBI
a-L-GalactoseHMDB
Α-L-galactoseHMDB
a-L-GalactopyranoseHMDB
Α-L-galactopyranoseHMDB
L-GalactopyranoseHMDB
alpha-GalactoseHMDB
alpha-L-GalHMDB
alpha-L-GalactopyranoseHMDB
alpha-L-GalactoseHMDB
Α-galactoseHMDB
Α-L-galHMDB
GalactopyranoseHMDB
GalactoseHMDB
L-GalactoseChEBI
Chemical FormulaC6H12O6
Average Molecular Weight180.1559
Monoisotopic Molecular Weight180.063388116
IUPAC Name(2R,3S,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
Traditional Nameα-L-galactose
CAS Registry Number12772-65-5
SMILES
OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
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+/m0/s1
InChI KeyWQZGKKKJIJFFOK-SXUWKVJYSA-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 locationSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point163 - 165 °CNot Available
Boiling Point527.11 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-3.290 (est)The Good Scents Company Information System
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
Polarizability16.13 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
DeepCCS[M+H]+142.01430932474
DeepCCS[M-H]-139.63930932474
DeepCCS[M-2H]-174.29230932474
DeepCCS[M+Na]+148.58730932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.0.47 minutes32390414
Predicted by Siyang on May 30, 20229.6866 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.01 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid302.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid634.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid309.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid33.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid183.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid76.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid293.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid226.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)703.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid577.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid42.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid785.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid196.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid260.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate650.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA366.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water323.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
L-GalactoseOC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O3448.8Standard polar33892256
L-GalactoseOC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O1916.4Standard non polar33892256
L-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
L-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
L-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
L-Galactose,1TMS,isomer #3C[Si](C)(C)O[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O1683.6Semi standard non polar33892256
L-Galactose,1TMS,isomer #4C[Si](C)(C)O[C@H]1[C@H](O)[C@H](O)O[C@@H](CO)[C@H]1O1688.3Semi standard non polar33892256
L-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
L-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
L-Galactose,2TMS,isomer #10C[Si](C)(C)O[C@H]1[C@H](O)[C@H](O)O[C@@H](CO)[C@H]1O[Si](C)(C)C1681.6Semi standard non polar33892256
L-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
L-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
L-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
L-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
L-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
L-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
L-Galactose,2TMS,isomer #8C[Si](C)(C)O[C@@H]1[C@H](CO)O[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O1697.1Semi standard non polar33892256
L-Galactose,2TMS,isomer #9C[Si](C)(C)O[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C1692.2Semi standard non polar33892256
L-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
L-Galactose,3TMS,isomer #10C[Si](C)(C)O[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C1736.7Semi standard non polar33892256
L-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
L-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
L-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
L-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
L-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
L-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
L-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
L-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
L-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
L-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
L-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
L-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
L-Galactose,4TMS,isomer #5C[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]1O[Si](C)(C)C1800.9Semi standard non polar33892256
L-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
L-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
L-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
L-Galactose,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O1940.5Semi standard non polar33892256
L-Galactose,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@H](O)O[C@@H](CO)[C@H]1O1947.1Semi standard non polar33892256
L-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
L-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
L-Galactose,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@H](O)O[C@@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C2181.6Semi standard non polar33892256
L-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
L-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
L-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
L-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
L-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
L-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
L-Galactose,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](CO)O[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O2190.8Semi standard non polar33892256
L-Galactose,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C2192.8Semi standard non polar33892256
L-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
L-Galactose,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C2455.2Semi standard non polar33892256
L-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
L-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
L-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
L-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
L-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
L-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
L-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
L-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
L-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
L-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
L-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
L-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
L-Galactose,4TBDMS,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[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C2669.4Semi standard non polar33892256
L-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 - L-Galactose GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Galactose GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Galactose 10V, Negative-QTOFsplash10-004i-2900000000-2448926b508622464fe72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Galactose 20V, Negative-QTOFsplash10-056r-8900000000-4c073cb93b78120113e62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Galactose 40V, Negative-QTOFsplash10-0a4l-9000000000-ece70093ab5d3c331ac42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Galactose 10V, Positive-QTOFsplash10-01qa-0900000000-04ceb34d441ff6a757632021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Galactose 20V, Positive-QTOFsplash10-03dl-9400000000-a8f1ceab155611f949c12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-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)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
  • Sweat
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedInfant (0-1 year old)Both
Normal		 details
SweatDetected but not QuantifiedNot QuantifiedAdult BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00053428
Chemspider ID388666
KEGG Compound IDC01825
BioCyc IDCPD-13428
BiGG IDNot Available
Wikipedia LinkGalactose
METLIN IDNot Available
PubChem Compound439583
PDB IDNot Available
ChEBI ID42905
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1253561
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .