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Showing metabocard for 3-Keto-b-D-galactose (HMDB0001385)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:15:39 UTC
HMDB IDHMDB0001385
Secondary Accession Numbers
  • HMDB01385
Metabolite Identification
Common Name3-Keto-b-D-galactose
Description3-Keto-b-D-galactose is an intermediate in Galactose metabolism, N-Glycan degradation, Glycosaminoglycan degradation, glycerolipid metabolism, Sphingolipid metabolism, Glycosphingolipid biosynthesis - ganglioseries and Glycan structures - degradation through the enzyme galactosidase, beta 1 [EC:3.2.1.23], and an intermediate of Fructose and mannose metabolism, Galactose metabolism, Ascorbate and aldarate metabolism, Bile acid biosynthesis, Glycine, serine and threonine metabolism, Lysine degradation, Bisphenol A degradation, Nucleotide sugars metabolism, Linoleic acid metabolism, Tetrachloroethene degradation, and Butanoate metabolism through th enzyme retinol dehydrogenase 13 (all-trans/9-cis) [EC:1.1.1.-] (KEGG).
Structure
Data?1676999739
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001385 (3-Keto-b-D-galactose)


  Mrv0541 02231219062D          

 12 12  0  0  1  0            999 V2000
   -0.5475    0.5284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5475   -0.2966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1672    0.9390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545    0.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672   -0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545   -0.7148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896    0.5284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8895    0.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896   -0.2966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1672   -1.5398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081    0.9390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081   -0.7148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  1  0  0  0
  9 12  1  6  0  0  0
  7  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0001385 (3-Keto-b-D-galactose)

HMDB0001385
     RDKit          3D
3-Keto-b-D-galactose
 22 22  0  0  0  0  0  0  0  0999 V2000
   -1.4097   -1.2820   -1.9016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130   -0.7734   -0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0023    0.1555   -0.0909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5052   -0.5234    1.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717    1.3409    0.3049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7328    2.5508   -0.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185    1.3023   -0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7866    0.2172    0.3049 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2551    0.3676   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779   -0.7039    0.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239   -1.0592   -0.2394 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0864   -1.6308   -1.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439    0.4215   -0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1589   -1.4712    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0611    1.3228    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8130    2.6657   -1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6239    0.2278    1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    0.3444   -1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6543    1.3295    0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257   -0.5380    1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381   -1.8183    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117   -2.4457   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11  2  1  0
  3 13  1  6
  4 14  1  0
  5 15  1  1
  6 16  1  0
  8 17  1  1
  9 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  1
 12 22  1  0
M  END
Download

3D SDF for HMDB0001385 (3-Keto-b-D-galactose)


  Mrv0541 02231219062D          

 12 12  0  0  1  0            999 V2000
   -0.5475    0.5284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5475   -0.2966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1672    0.9390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545    0.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672   -0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545   -0.7148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896    0.5284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8895    0.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896   -0.2966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1672   -1.5398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081    0.9390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081   -0.7148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  1  0  0  0
  9 12  1  6  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001385

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2/t2-,3+,5-,6-/m1/s1

> <INCHI_KEY>
APIQNBNBIICCON-FKMSRSAHSA-N

> <FORMULA>
C6H10O6

> <MOLECULAR_WEIGHT>
178.14

> <EXACT_MASS>
178.047738052

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
15.285903127904255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-one

> <ALOGPS_LOGP>
-2.21

> <JCHEM_LOGP>
-2.317363043666667

> <ALOGPS_LOGS>
0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.78856668042337

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.362549225546926

> <JCHEM_PKA_STRONGEST_BASIC>
-2.986634539472109

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
35.156699999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.08e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-keto-b-D-galactose

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0001385 (3-Keto-b-D-galactose)

HMDB0001385
     RDKit          3D
3-Keto-b-D-galactose
 22 22  0  0  0  0  0  0  0  0999 V2000
   -1.4097   -1.2820   -1.9016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130   -0.7734   -0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0023    0.1555   -0.0909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5052   -0.5234    1.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717    1.3409    0.3049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7328    2.5508   -0.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185    1.3023   -0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7866    0.2172    0.3049 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2551    0.3676   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779   -0.7039    0.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239   -1.0592   -0.2394 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0864   -1.6308   -1.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439    0.4215   -0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1589   -1.4712    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0611    1.3228    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8130    2.6657   -1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6239    0.2278    1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    0.3444   -1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6543    1.3295    0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257   -0.5380    1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381   -1.8183    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117   -2.4457   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11  2  1  0
  3 13  1  6
  4 14  1  0
  5 15  1  1
  6 16  1  0
  8 17  1  1
  9 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  1
 12 22  1  0
M  END
Download

PDB for HMDB0001385 (3-Keto-b-D-galactose)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.022   0.986   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.022  -0.554   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.312   1.753   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.342   1.753   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.312  -1.334   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.342  -1.334   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.661   0.986   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.527   0.759   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.661  -0.554   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.312  -2.874   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.002   1.753   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.002  -1.334   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9   10                                                  
CONECT    6    2                                                            
CONECT    7    3   11    9                                                  
CONECT    8    4                                                            
CONECT    9    5   12    7                                                  
CONECT   10    5                                                            
CONECT   11    7                                                            
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0001385 (3-Keto-b-D-galactose)

COMPND    HMDB0001385
HETATM    1  O1  UNL     1      -1.410  -1.282  -1.902  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.113  -0.773  -0.856  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.002   0.156  -0.091  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.505  -0.523   1.038  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.172   1.341   0.305  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.733   2.551  -0.059  1.00  0.00           O  
HETATM    7  O4  UNL     1       0.118   1.302  -0.239  1.00  0.00           O  
HETATM    8  C4  UNL     1       0.787   0.217   0.305  1.00  0.00           C  
HETATM    9  C5  UNL     1       2.255   0.368  -0.042  1.00  0.00           C  
HETATM   10  O5  UNL     1       2.978  -0.704   0.485  1.00  0.00           O  
HETATM   11  C6  UNL     1       0.224  -1.059  -0.239  1.00  0.00           C  
HETATM   12  O6  UNL     1       1.086  -1.631  -1.168  1.00  0.00           O  
HETATM   13  H1  UNL     1      -2.844   0.421  -0.731  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.159  -1.471   1.041  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.061   1.323   1.406  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.813   2.666  -1.030  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.624   0.228   1.401  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.410   0.344  -1.137  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.654   1.330   0.333  1.00  0.00           H  
HETATM   20  H8  UNL     1       3.126  -0.538   1.437  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.038  -1.818   0.549  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.512  -2.446  -0.806  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4    5   13
CONECT    4   14
CONECT    5    6    7   15
CONECT    6   16
CONECT    7    8
CONECT    8    9   11   17
CONECT    9   10   18   19
CONECT   10   20
CONECT   11   12   21
CONECT   12   22
END
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SMILES for HMDB0001385 (3-Keto-b-D-galactose)

OC[C@H]1O[C@@H](O)[C@H](O)C(=O)[C@H]1O
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INCHI for HMDB0001385 (3-Keto-b-D-galactose)

InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2/t2-,3+,5-,6-/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Dehydro-beta-D-galactoseHMDB
3-Dehydro-beta-delta-galactoseHMDB
3-Keto-beta-D-galactoseHMDB
3-Keto-beta-delta-galactoseHMDB
3-Keto-β-D-galactoseHMDB
3-Keto-b-D-galactoseGenerator
Chemical FormulaC6H10O6
Average Molecular Weight178.14
Monoisotopic Molecular Weight178.047738052
IUPAC Name(2R,3S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-one
Traditional Name3-keto-b-D-galactose
CAS Registry NumberNot Available
SMILES
OC[C@H]1O[C@@H](O)[C@H](O)C(=O)[C@H]1O
InChI Identifier
InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2/t2-,3+,5-,6-/m1/s1
InChI KeyAPIQNBNBIICCON-FKMSRSAHSA-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
  • Cyclic ketone
  • Secondary alcohol
  • Ketone
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Carbonyl group
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
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 Solubility608 g/LALOGPS
logP-2.2ALOGPS
logP-2.3ChemAxon
logS0.53ALOGPS
pKa (Strongest Acidic)10.36ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area107.22 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.16 m³·mol⁻¹ChemAxon
Polarizability15.29 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]+138.60931661259
DarkChem[M-H]-134.8831661259
AllCCS[M+H]+139.14132859911
AllCCS[M-H]-130.24332859911
DeepCCS[M+H]+139.62530932474
DeepCCS[M-H]-137.22930932474
DeepCCS[M-2H]-171.52430932474
DeepCCS[M+Na]+145.95230932474
AllCCS[M+H]+139.132859911
AllCCS[M+H-H2O]+134.832859911
AllCCS[M+NH4]+143.232859911
AllCCS[M+Na]+144.332859911
AllCCS[M-H]-130.232859911
AllCCS[M+Na-2H]-131.232859911
AllCCS[M+HCOO]-132.332859911

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, 2022.0.87 minutes32390414
Predicted by Siyang on May 30, 20229.6918 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.68 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid178.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid856.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid307.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid45.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid174.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid60.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid261.7 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 Acid241.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)620.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid585.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid46.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid852.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid189.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid208.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate589.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA248.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water299.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Keto-b-D-galactoseOC[C@H]1O[C@@H](O)[C@H](O)C(=O)[C@H]1O2916.1Standard polar33892256
3-Keto-b-D-galactoseOC[C@H]1O[C@@H](O)[C@H](O)C(=O)[C@H]1O1743.2Standard non polar33892256
3-Keto-b-D-galactoseOC[C@H]1O[C@@H](O)[C@H](O)C(=O)[C@H]1O1513.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Keto-b-D-galactose,1TMS,isomer #1C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O)C(=O)[C@H]1O1701.1Semi standard non polar33892256
3-Keto-b-D-galactose,1TMS,isomer #2C[Si](C)(C)O[C@@H]1O[C@H](CO)[C@H](O)C(=O)[C@H]1O1658.0Semi standard non polar33892256
3-Keto-b-D-galactose,1TMS,isomer #3C[Si](C)(C)O[C@@H]1C(=O)[C@@H](O)[C@@H](CO)O[C@H]1O1650.5Semi standard non polar33892256
3-Keto-b-D-galactose,1TMS,isomer #4C[Si](C)(C)O[C@@H]1C(=O)[C@@H](O)[C@H](O)O[C@@H]1CO1647.3Semi standard non polar33892256
3-Keto-b-D-galactose,1TMS,isomer #5C[Si](C)(C)OC1=C(O)[C@@H](CO)O[C@@H](O)[C@@H]1O1677.3Semi standard non polar33892256
3-Keto-b-D-galactose,1TMS,isomer #6C[Si](C)(C)OC1=C(O)[C@H](O)O[C@H](CO)[C@@H]1O1680.6Semi standard non polar33892256
3-Keto-b-D-galactose,2TMS,isomer #1C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](O)C(=O)[C@H]1O1693.0Semi standard non polar33892256
3-Keto-b-D-galactose,2TMS,isomer #10C[Si](C)(C)O[C@@H]1C(=O)[C@@H](O[Si](C)(C)C)[C@@H](CO)O[C@H]1O1693.7Semi standard non polar33892256
3-Keto-b-D-galactose,2TMS,isomer #11C[Si](C)(C)OC1=C(O)[C@@H](CO)O[C@@H](O)[C@@H]1O[Si](C)(C)C1713.5Semi standard non polar33892256
3-Keto-b-D-galactose,2TMS,isomer #12C[Si](C)(C)OC1=C(O[Si](C)(C)C)[C@H](O)O[C@H](CO)[C@@H]1O1742.6Semi standard non polar33892256
3-Keto-b-D-galactose,2TMS,isomer #13C[Si](C)(C)OC1=C(O)[C@H](O)O[C@H](CO)[C@@H]1O[Si](C)(C)C1707.9Semi standard non polar33892256
3-Keto-b-D-galactose,2TMS,isomer #14C[Si](C)(C)OC1=C(O[Si](C)(C)C)[C@@H](O)[C@H](O)O[C@@H]1CO1724.8Semi standard non polar33892256
3-Keto-b-D-galactose,2TMS,isomer #2C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O[Si](C)(C)C)C(=O)[C@H]1O1703.3Semi standard non polar33892256
3-Keto-b-D-galactose,2TMS,isomer #3C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O)C(=O)[C@H]1O[Si](C)(C)C1691.9Semi standard non polar33892256
3-Keto-b-D-galactose,2TMS,isomer #4C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O)C(O[Si](C)(C)C)=C1O1712.6Semi standard non polar33892256
3-Keto-b-D-galactose,2TMS,isomer #5C[Si](C)(C)OC[C@H]1O[C@@H](O)C(O)=C(O[Si](C)(C)C)[C@H]1O1706.0Semi standard non polar33892256
3-Keto-b-D-galactose,2TMS,isomer #6C[Si](C)(C)O[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C)C(=O)[C@H]1O1683.5Semi standard non polar33892256
3-Keto-b-D-galactose,2TMS,isomer #7C[Si](C)(C)O[C@@H]1O[C@H](CO)[C@H](O)C(=O)[C@H]1O[Si](C)(C)C1671.7Semi standard non polar33892256
3-Keto-b-D-galactose,2TMS,isomer #8C[Si](C)(C)OC1=C(O)[C@H](O[Si](C)(C)C)O[C@H](CO)[C@@H]1O1714.6Semi standard non polar33892256
3-Keto-b-D-galactose,2TMS,isomer #9C[Si](C)(C)OC1=C(O)[C@@H](CO)O[C@@H](O[Si](C)(C)C)[C@@H]1O1715.1Semi standard non polar33892256
3-Keto-b-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(=O)[C@H]1O1740.5Semi standard non polar33892256
3-Keto-b-D-galactose,3TMS,isomer #10C[Si](C)(C)O[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C)C(=O)[C@H]1O[Si](C)(C)C1745.0Semi standard non polar33892256
3-Keto-b-D-galactose,3TMS,isomer #11C[Si](C)(C)OC1=C(O)[C@H](O[Si](C)(C)C)O[C@H](CO)[C@@H]1O[Si](C)(C)C1800.3Semi standard non polar33892256
3-Keto-b-D-galactose,3TMS,isomer #12C[Si](C)(C)OC1=C(O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)O[C@@H]1CO1811.7Semi standard non polar33892256
3-Keto-b-D-galactose,3TMS,isomer #13C[Si](C)(C)OC1=C(O[Si](C)(C)C)[C@@H](O)[C@@H](CO)O[C@H]1O[Si](C)(C)C1798.1Semi standard non polar33892256
3-Keto-b-D-galactose,3TMS,isomer #14C[Si](C)(C)OC1=C(O)[C@@H](CO)O[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C1798.9Semi standard non polar33892256
3-Keto-b-D-galactose,3TMS,isomer #15C[Si](C)(C)OC1=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)O[C@@H]1CO1813.5Semi standard non polar33892256
3-Keto-b-D-galactose,3TMS,isomer #16C[Si](C)(C)OC1=C(O[Si](C)(C)C)[C@H](O)O[C@H](CO)[C@@H]1O[Si](C)(C)C1811.2Semi standard non polar33892256
3-Keto-b-D-galactose,3TMS,isomer #2C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](O)C(=O)[C@H]1O[Si](C)(C)C1749.2Semi standard non polar33892256
3-Keto-b-D-galactose,3TMS,isomer #3C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](O)C(O[Si](C)(C)C)=C1O1781.2Semi standard non polar33892256
3-Keto-b-D-galactose,3TMS,isomer #4C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)[C@H]1O1774.9Semi standard non polar33892256
3-Keto-b-D-galactose,3TMS,isomer #5C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O[Si](C)(C)C)C(=O)[C@H]1O[Si](C)(C)C1771.7Semi standard non polar33892256
3-Keto-b-D-galactose,3TMS,isomer #6C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O1779.6Semi standard non polar33892256
3-Keto-b-D-galactose,3TMS,isomer #7C[Si](C)(C)OC[C@H]1O[C@@H](O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)[C@H]1O1804.8Semi standard non polar33892256
3-Keto-b-D-galactose,3TMS,isomer #8C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C1798.3Semi standard non polar33892256
3-Keto-b-D-galactose,3TMS,isomer #9C[Si](C)(C)OC[C@H]1O[C@@H](O)C(O)=C(O[Si](C)(C)C)[C@H]1O[Si](C)(C)C1771.6Semi standard non polar33892256
3-Keto-b-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(=O)[C@H]1O[Si](C)(C)C1794.0Semi standard non polar33892256
3-Keto-b-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(O[Si](C)(C)C)=C1O1860.1Semi standard non polar33892256
3-Keto-b-D-galactose,4TMS,isomer #3C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)[C@H]1O1872.7Semi standard non polar33892256
3-Keto-b-D-galactose,4TMS,isomer #4C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C1893.4Semi standard non polar33892256
3-Keto-b-D-galactose,4TMS,isomer #5C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)[C@H]1O[Si](C)(C)C1852.8Semi standard non polar33892256
3-Keto-b-D-galactose,4TMS,isomer #6C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C1894.9Semi standard non polar33892256
3-Keto-b-D-galactose,4TMS,isomer #7C[Si](C)(C)OC[C@H]1O[C@@H](O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)[C@H]1O[Si](C)(C)C1886.6Semi standard non polar33892256
3-Keto-b-D-galactose,4TMS,isomer #8C[Si](C)(C)OC1=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](CO)O[C@H]1O[Si](C)(C)C1884.9Semi standard non polar33892256
3-Keto-b-D-galactose,4TMS,isomer #9C[Si](C)(C)OC1=C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)O[C@@H]1CO1894.6Semi standard non polar33892256
3-Keto-b-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(O[Si](C)(C)C)=C1O[Si](C)(C)C1919.3Semi standard non polar33892256
3-Keto-b-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(O[Si](C)(C)C)=C1O[Si](C)(C)C1977.4Standard non polar33892256
3-Keto-b-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(O[Si](C)(C)C)=C1O[Si](C)(C)C1810.3Standard polar33892256
3-Keto-b-D-galactose,5TMS,isomer #2C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)[C@H]1O[Si](C)(C)C1903.7Semi standard non polar33892256
3-Keto-b-D-galactose,5TMS,isomer #2C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)[C@H]1O[Si](C)(C)C1975.8Standard non polar33892256
3-Keto-b-D-galactose,5TMS,isomer #2C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)[C@H]1O[Si](C)(C)C1808.7Standard polar33892256
3-Keto-b-D-galactose,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O)C(=O)[C@H]1O1971.6Semi standard non polar33892256
3-Keto-b-D-galactose,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](CO)[C@H](O)C(=O)[C@H]1O1934.3Semi standard non polar33892256
3-Keto-b-D-galactose,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1C(=O)[C@@H](O)[C@@H](CO)O[C@H]1O1940.0Semi standard non polar33892256
3-Keto-b-D-galactose,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H]1C(=O)[C@@H](O)[C@H](O)O[C@@H]1CO1929.2Semi standard non polar33892256
3-Keto-b-D-galactose,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=C(O)[C@@H](CO)O[C@@H](O)[C@@H]1O1980.2Semi standard non polar33892256
3-Keto-b-D-galactose,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=C(O)[C@H](O)O[C@H](CO)[C@@H]1O1982.3Semi standard non polar33892256
3-Keto-b-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(=O)[C@H]1O2179.3Semi standard non polar33892256
3-Keto-b-D-galactose,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)O[C@@H]1C(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1O2161.3Semi standard non polar33892256
3-Keto-b-D-galactose,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=C(O)[C@@H](CO)O[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C2208.0Semi standard non polar33892256
3-Keto-b-D-galactose,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)[C@H](O)O[C@H](CO)[C@@H]1O2251.3Semi standard non polar33892256
3-Keto-b-D-galactose,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1=C(O)[C@H](O)O[C@H](CO)[C@@H]1O[Si](C)(C)C(C)(C)C2204.1Semi standard non polar33892256
3-Keto-b-D-galactose,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)O[C@@H]1CO2251.8Semi standard non polar33892256
3-Keto-b-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(=O)[C@H]1O2182.1Semi standard non polar33892256
3-Keto-b-D-galactose,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O)C(=O)[C@H]1O[Si](C)(C)C(C)(C)C2159.8Semi standard non polar33892256
3-Keto-b-D-galactose,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O)C(O[Si](C)(C)C(C)(C)C)=C1O2218.1Semi standard non polar33892256
3-Keto-b-D-galactose,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O)C(O)=C(O[Si](C)(C)C(C)(C)C)[C@H]1O2209.9Semi standard non polar33892256
3-Keto-b-D-galactose,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@H]1O2166.8Semi standard non polar33892256
3-Keto-b-D-galactose,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](CO)[C@H](O)C(=O)[C@H]1O[Si](C)(C)C(C)(C)C2159.9Semi standard non polar33892256
3-Keto-b-D-galactose,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=C(O)[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H]1O2207.9Semi standard non polar33892256
3-Keto-b-D-galactose,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=C(O)[C@@H](CO)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O2208.9Semi standard non polar33892256
3-Keto-b-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(=O)[C@H]1O2418.0Semi standard non polar33892256
3-Keto-b-D-galactose,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@H]1O[Si](C)(C)C(C)(C)C2421.1Semi standard non polar33892256
3-Keto-b-D-galactose,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=C(O)[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H]1O[Si](C)(C)C(C)(C)C2446.7Semi standard non polar33892256
3-Keto-b-D-galactose,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H]1CO2491.2Semi standard non polar33892256
3-Keto-b-D-galactose,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](CO)O[C@H]1O[Si](C)(C)C(C)(C)C2489.2Semi standard non polar33892256
3-Keto-b-D-galactose,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=C(O)[C@@H](CO)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C2451.5Semi standard non polar33892256
3-Keto-b-D-galactose,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)O[C@@H]1CO2499.4Semi standard non polar33892256
3-Keto-b-D-galactose,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)[C@H](O)O[C@H](CO)[C@@H]1O[Si](C)(C)C(C)(C)C2489.8Semi standard non polar33892256
3-Keto-b-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(=O)[C@H]1O[Si](C)(C)C(C)(C)C2418.8Semi standard non polar33892256
3-Keto-b-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(O[Si](C)(C)C(C)(C)C)=C1O2438.0Semi standard non polar33892256
3-Keto-b-D-galactose,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)C(O)=C(O[Si](C)(C)C(C)(C)C)[C@H]1O2453.6Semi standard non polar33892256
3-Keto-b-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(=O)[C@H]1O[Si](C)(C)C(C)(C)C2442.4Semi standard non polar33892256
3-Keto-b-D-galactose,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O2448.8Semi standard non polar33892256
3-Keto-b-D-galactose,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H]1O2495.6Semi standard non polar33892256
3-Keto-b-D-galactose,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C2485.7Semi standard non polar33892256
3-Keto-b-D-galactose,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O)C(O)=C(O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C2430.6Semi standard non polar33892256
3-Keto-b-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(=O)[C@H]1O[Si](C)(C)C(C)(C)C2653.6Semi standard non polar33892256
3-Keto-b-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(O[Si](C)(C)C(C)(C)C)=C1O2691.9Semi standard non polar33892256
3-Keto-b-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(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H]1O2717.6Semi standard non polar33892256
3-Keto-b-D-galactose,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C2717.0Semi standard non polar33892256
3-Keto-b-D-galactose,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)C(O)=C(O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C2694.4Semi standard non polar33892256
3-Keto-b-D-galactose,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C2727.5Semi standard non polar33892256
3-Keto-b-D-galactose,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C2733.0Semi standard non polar33892256
3-Keto-b-D-galactose,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1O[Si](C)(C)C(C)(C)C2703.0Semi standard non polar33892256
3-Keto-b-D-galactose,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=C(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]1CO2718.7Semi standard non polar33892256
3-Keto-b-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(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C2914.1Semi standard non polar33892256
3-Keto-b-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(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C2849.7Standard non polar33892256
3-Keto-b-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(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C2447.0Standard polar33892256
3-Keto-b-D-galactose,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C2906.4Semi standard non polar33892256
3-Keto-b-D-galactose,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C2844.5Standard non polar33892256
3-Keto-b-D-galactose,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C2445.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Keto-b-D-galactose GC-MS (Non-derivatized) - 70eV, Positivesplash10-01vo-9700000000-5bd6f8b594746e3081c82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Keto-b-D-galactose GC-MS (4 TMS) - 70eV, Positivesplash10-0udi-8447900000-430389c6abb7113b765c2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Keto-b-D-galactose GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Keto-b-D-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 - 3-Keto-b-D-galactose 10V, Positive-QTOFsplash10-01t9-0900000000-f8d6aef23c19c3996e242017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Keto-b-D-galactose 20V, Positive-QTOFsplash10-03fu-1900000000-4b38a750256c6aafff362017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Keto-b-D-galactose 40V, Positive-QTOFsplash10-0006-9100000000-d052dbd4d55964a4a5bf2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Keto-b-D-galactose 10V, Negative-QTOFsplash10-004i-0900000000-2b8ae9410da9cf02990b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Keto-b-D-galactose 20V, Negative-QTOFsplash10-0a6r-6900000000-f1774284b5476eaf6ae32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Keto-b-D-galactose 40V, Negative-QTOFsplash10-0006-9000000000-e86677e12537324433df2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Keto-b-D-galactose 10V, Positive-QTOFsplash10-01tc-0900000000-bc66c7b1b3e17dbf45402021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Keto-b-D-galactose 20V, Positive-QTOFsplash10-07bf-9300000000-36e54e76b8f3d18ce8d22021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Keto-b-D-galactose 40V, Positive-QTOFsplash10-06xw-9000000000-df8161e765aab4c12c322021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Keto-b-D-galactose 10V, Negative-QTOFsplash10-004i-0900000000-0fc39471eb60b11e60f32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Keto-b-D-galactose 20V, Negative-QTOFsplash10-0a6r-9800000000-f135eef10997740db0cb2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Keto-b-D-galactose 40V, Negative-QTOFsplash10-052f-9000000000-f2ccc44f676b185e1a592021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart 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
  • Cytoplasm (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030433
KNApSAcK IDNot Available
Chemspider ID389534
KEGG Compound IDC05394
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6206
PubChem Compound440653
PDB IDNot Available
ChEBI ID27453
Food Biomarker OntologyNot Available
VMH IDHC01440
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. 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
Enzyme Details
2. 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