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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
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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
Predicted Chromatographic Properties
Spectra
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.. .