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Showing metabocard for L-Fuculose (HMDB0060267)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-09 21:14:44 UTC
Update Date2023-02-21 17:29:47 UTC
HMDB IDHMDB0060267
Secondary Accession Numbers
  • HMDB60267
Metabolite Identification
Common NameL-Fuculose
DescriptionL-Fuculose belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. L-Fuculose is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1677000587
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060267 (L-Fuculose)


  Mrv0541 05301209342D          

 14 13  0  0  0  0            999 V2000
    2.3349   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1914   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9520   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  3  8  1  6  0  0  0
  9  4  2  0  0  0  0
  5 10  1  6  0  0  0
  6 11  1  1  0  0  0
  3 12  1  6  0  0  0
  5 13  1  6  0  0  0
  6 14  1  1  0  0  0
M  END
Download

3D MOL for HMDB0060267 (L-Fuculose)

HMDB0060267
     RDKit          3D
L-Fuculose
 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.4088    1.0820    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245   -0.1830   -0.0014 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1468   -1.3114    0.7869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040   -0.0792   -0.5663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5726    1.0737   -1.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014    0.0388    0.5789 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3801   -1.1098    1.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355    0.2678   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002    1.2371   -0.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676   -0.6795    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026   -0.2413   -0.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3030    1.5826    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737    0.9740    1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851    1.8392    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6803   -0.3066   -0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0684   -1.3728    1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3902   -1.0007   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306    0.8625   -2.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339    0.9161    1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5901   -1.8903    0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227   -1.6983   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0618   -0.6511    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922    0.6502   -0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  6
  3 16  1  0
  4 17  1  6
  5 18  1  0
  6 19  1  1
  7 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
M  END
Download

3D SDF for HMDB0060267 (L-Fuculose)


  Mrv0541 05301209342D          

 14 13  0  0  0  0            999 V2000
    2.3349   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1914   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9520   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  3  8  1  6  0  0  0
  9  4  2  0  0  0  0
  5 10  1  6  0  0  0
  6 11  1  1  0  0  0
  3 12  1  6  0  0  0
  5 13  1  6  0  0  0
  6 14  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0060267

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5+,6-/m0/s1

> <INCHI_KEY>
QZNPNKJXABGCRC-LFRDXLMFSA-N

> <FORMULA>
C6H12O5

> <MOLECULAR_WEIGHT>
164.1565

> <EXACT_MASS>
164.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.47584313213899

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,5S)-1,3,4,5-tetrahydroxyhexan-2-one

> <ALOGPS_LOGP>
-1.79

> <JCHEM_LOGP>
-2.2201219253333333

> <ALOGPS_LOGS>
0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.868998423237066

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.471629095473586

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0542936306726167

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
36.0181

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-fuculose

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060267 (L-Fuculose)

HMDB0060267
     RDKit          3D
L-Fuculose
 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.4088    1.0820    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245   -0.1830   -0.0014 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1468   -1.3114    0.7869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040   -0.0792   -0.5663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5726    1.0737   -1.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014    0.0388    0.5789 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3801   -1.1098    1.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355    0.2678   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002    1.2371   -0.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676   -0.6795    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026   -0.2413   -0.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3030    1.5826    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737    0.9740    1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851    1.8392    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6803   -0.3066   -0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0684   -1.3728    1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3902   -1.0007   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306    0.8625   -2.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339    0.9161    1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5901   -1.8903    0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227   -1.6983   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0618   -0.6511    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922    0.6502   -0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  6
  3 16  1  0
  4 17  1  6
  5 18  1  0
  6 19  1  1
  7 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
M  END
Download

PDB for HMDB0060267 (L-Fuculose)

HEADER    PROTEIN                                 30-MAY-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAY-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   12  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4    7                                                       
CONECT    3    1    5    8   12                                             
CONECT    4    2    6    9                                                  
CONECT    5    3    6   10   13                                             
CONECT    6    4    5   11   14                                             
CONECT    7    2                                                            
CONECT    8    3                                                            
CONECT    9    4                                                            
CONECT   10    5                                                            
CONECT   11    6                                                            
CONECT   12    3                                                            
CONECT   13    5                                                            
CONECT   14    6                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0060267 (L-Fuculose)

COMPND    HMDB0060267
HETATM    1  C1  UNL     1      -2.409   1.082   0.699  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.024  -0.183  -0.001  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.147  -1.311   0.787  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.604  -0.079  -0.566  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.573   1.074  -1.339  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.401   0.039   0.579  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.380  -1.110   1.361  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.735   0.268  -0.019  1.00  0.00           C  
HETATM    9  O4  UNL     1       1.900   1.237  -0.728  1.00  0.00           O  
HETATM   10  C6  UNL     1       2.868  -0.680   0.243  1.00  0.00           C  
HETATM   11  O5  UNL     1       4.003  -0.241  -0.430  1.00  0.00           O  
HETATM   12  H1  UNL     1      -3.303   1.583   0.229  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.574   0.974   1.778  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.585   1.839   0.584  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.680  -0.307  -0.906  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.068  -1.373   1.107  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.390  -1.001  -1.146  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.631   0.862  -2.297  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.134   0.916   1.194  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.590  -1.890   0.811  1.00  0.00           H  
HETATM   21  H10 UNL     1       2.623  -1.698  -0.078  1.00  0.00           H  
HETATM   22  H11 UNL     1       3.062  -0.651   1.339  1.00  0.00           H  
HETATM   23  H12 UNL     1       4.292   0.650  -0.132  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   15
CONECT    3   16
CONECT    4    5    6   17
CONECT    5   18
CONECT    6    7    8   19
CONECT    7   20
CONECT    8    9    9   10
CONECT   10   11   21   22
CONECT   11   23
END
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SMILES for HMDB0060267 (L-Fuculose)

[H][C@@](C)(O)[C@@]([H])(O)[C@@]([H])(O)C(=O)CO
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INCHI for HMDB0060267 (L-Fuculose)

InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5+,6-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
6-Deoxy-L-lyxo-hex-2-uloseChEBI
6-Deoxy-L-tagatoseKegg
FuculoseHMDB
Chemical FormulaC6H12O5
Average Molecular Weight164.1565
Monoisotopic Molecular Weight164.068473494
IUPAC Name(3R,4R,5S)-1,3,4,5-tetrahydroxyhexan-2-one
Traditional NameL-fuculose
CAS Registry NumberNot Available
SMILES
[H][C@@](C)(O)[C@@]([H])(O)[C@@]([H])(O)C(=O)CO
InChI Identifier
InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5+,6-/m0/s1
InChI KeyQZNPNKJXABGCRC-LFRDXLMFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Acyloin
  • Beta-hydroxy ketone
  • Monosaccharide
  • Alpha-hydroxy ketone
  • Ketone
  • Secondary alcohol
  • Polyol
  • Primary alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateNot Available
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 Solubility388 g/LALOGPS
logP-1.8ALOGPS
logP-2.2ChemAxon
logS0.37ALOGPS
pKa (Strongest Acidic)10.47ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area97.99 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity36.02 m³·mol⁻¹ChemAxon
Polarizability15.48 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+139.49431661259
DarkChem[M-H]-132.3731661259
DeepCCS[M+H]+138.62130932474
DeepCCS[M-H]-136.24230932474
DeepCCS[M-2H]-169.72430932474
DeepCCS[M+Na]+144.61230932474
AllCCS[M+H]+137.732859911
AllCCS[M+H-H2O]+133.732859911
AllCCS[M+NH4]+141.332859911
AllCCS[M+Na]+142.432859911
AllCCS[M-H]-129.132859911
AllCCS[M+Na-2H]-130.932859911
AllCCS[M+HCOO]-132.932859911

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, 2022.1.51 minutes32390414
Predicted by Siyang on May 30, 20229.9897 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.71 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid776.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid316.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid40.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid175.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid58.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid271.1 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 Acid247.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)501.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid612.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid51.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid876.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid183.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid199.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate559.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA330.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water319.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
L-Fuculose[H][C@@](C)(O)[C@@]([H])(O)[C@@]([H])(O)C(=O)CO2894.6Standard polar33892256
L-Fuculose[H][C@@](C)(O)[C@@]([H])(O)[C@@]([H])(O)C(=O)CO1396.1Standard non polar33892256
L-Fuculose[H][C@@](C)(O)[C@@]([H])(O)[C@@]([H])(O)C(=O)CO1400.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
L-Fuculose,1TMS,isomer #1C[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O)C(=O)CO1473.9Semi standard non polar33892256
L-Fuculose,1TMS,isomer #2C[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O)C(=O)CO1445.4Semi standard non polar33892256
L-Fuculose,1TMS,isomer #3C[C@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C)C(=O)CO1440.1Semi standard non polar33892256
L-Fuculose,1TMS,isomer #4C[C@H](O)[C@@H](O)[C@@H](O)C(=O)CO[Si](C)(C)C1508.8Semi standard non polar33892256
L-Fuculose,1TMS,isomer #5C[C@H](O)[C@@H](O)C(O)=C(CO)O[Si](C)(C)C1552.1Semi standard non polar33892256
L-Fuculose,1TMS,isomer #6C[C@H](O)[C@@H](O)[C@@H](O)C(=CO)O[Si](C)(C)C1557.5Semi standard non polar33892256
L-Fuculose,2TMS,isomer #1C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)C(=O)CO1554.9Semi standard non polar33892256
L-Fuculose,2TMS,isomer #10C[C@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C)C(=O)CO[Si](C)(C)C1558.4Semi standard non polar33892256
L-Fuculose,2TMS,isomer #11C[C@H](O)[C@@H](O)C(O[Si](C)(C)C)=C(CO)O[Si](C)(C)C1574.9Semi standard non polar33892256
L-Fuculose,2TMS,isomer #12C[C@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C)C(=CO)O[Si](C)(C)C1575.4Semi standard non polar33892256
L-Fuculose,2TMS,isomer #13C[C@H](O)[C@@H](O)C(O)=C(CO[Si](C)(C)C)O[Si](C)(C)C1627.0Semi standard non polar33892256
L-Fuculose,2TMS,isomer #14C[C@H](O)[C@@H](O)[C@@H](O)C(=CO[Si](C)(C)C)O[Si](C)(C)C1635.9Semi standard non polar33892256
L-Fuculose,2TMS,isomer #2C[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)C(=O)CO1551.7Semi standard non polar33892256
L-Fuculose,2TMS,isomer #3C[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O)C(=O)CO[Si](C)(C)C1605.0Semi standard non polar33892256
L-Fuculose,2TMS,isomer #4C[C@H](O[Si](C)(C)C)[C@@H](O)C(O)=C(CO)O[Si](C)(C)C1624.6Semi standard non polar33892256
L-Fuculose,2TMS,isomer #5C[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O)C(=CO)O[Si](C)(C)C1621.3Semi standard non polar33892256
L-Fuculose,2TMS,isomer #6C[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)CO1527.8Semi standard non polar33892256
L-Fuculose,2TMS,isomer #7C[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O)C(=O)CO[Si](C)(C)C1570.0Semi standard non polar33892256
L-Fuculose,2TMS,isomer #8C[C@H](O)[C@@H](O[Si](C)(C)C)C(O)=C(CO)O[Si](C)(C)C1614.5Semi standard non polar33892256
L-Fuculose,2TMS,isomer #9C[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O)C(=CO)O[Si](C)(C)C1597.8Semi standard non polar33892256
L-Fuculose,3TMS,isomer #1C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)CO1633.6Semi standard non polar33892256
L-Fuculose,3TMS,isomer #10C[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)CO[Si](C)(C)C1626.3Semi standard non polar33892256
L-Fuculose,3TMS,isomer #11C[C@H](O)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)=C(CO)O[Si](C)(C)C1660.1Semi standard non polar33892256
L-Fuculose,3TMS,isomer #12C[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=CO)O[Si](C)(C)C1660.0Semi standard non polar33892256
L-Fuculose,3TMS,isomer #13C[C@H](O)[C@@H](O[Si](C)(C)C)C(O)=C(CO[Si](C)(C)C)O[Si](C)(C)C1739.4Semi standard non polar33892256
L-Fuculose,3TMS,isomer #14C[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O)C(=CO[Si](C)(C)C)O[Si](C)(C)C1727.0Semi standard non polar33892256
L-Fuculose,3TMS,isomer #15C[C@H](O)[C@@H](O)C(O[Si](C)(C)C)=C(CO[Si](C)(C)C)O[Si](C)(C)C1679.2Semi standard non polar33892256
L-Fuculose,3TMS,isomer #16C[C@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C1686.2Semi standard non polar33892256
L-Fuculose,3TMS,isomer #2C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)C(=O)CO[Si](C)(C)C1650.6Semi standard non polar33892256
L-Fuculose,3TMS,isomer #3C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O)=C(CO)O[Si](C)(C)C1715.2Semi standard non polar33892256
L-Fuculose,3TMS,isomer #4C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)C(=CO)O[Si](C)(C)C1688.5Semi standard non polar33892256
L-Fuculose,3TMS,isomer #5C[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)C(=O)CO[Si](C)(C)C1648.5Semi standard non polar33892256
L-Fuculose,3TMS,isomer #6C[C@H](O[Si](C)(C)C)[C@@H](O)C(O[Si](C)(C)C)=C(CO)O[Si](C)(C)C1659.7Semi standard non polar33892256
L-Fuculose,3TMS,isomer #7C[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)C(=CO)O[Si](C)(C)C1674.4Semi standard non polar33892256
L-Fuculose,3TMS,isomer #8C[C@H](O[Si](C)(C)C)[C@@H](O)C(O)=C(CO[Si](C)(C)C)O[Si](C)(C)C1749.0Semi standard non polar33892256
L-Fuculose,3TMS,isomer #9C[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O)C(=CO[Si](C)(C)C)O[Si](C)(C)C1738.0Semi standard non polar33892256
L-Fuculose,4TMS,isomer #1C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)CO[Si](C)(C)C1670.7Semi standard non polar33892256
L-Fuculose,4TMS,isomer #2C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)=C(CO)O[Si](C)(C)C1735.8Semi standard non polar33892256
L-Fuculose,4TMS,isomer #3C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=CO)O[Si](C)(C)C1728.3Semi standard non polar33892256
L-Fuculose,4TMS,isomer #4C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O)=C(CO[Si](C)(C)C)O[Si](C)(C)C1815.5Semi standard non polar33892256
L-Fuculose,4TMS,isomer #5C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)C(=CO[Si](C)(C)C)O[Si](C)(C)C1800.4Semi standard non polar33892256
L-Fuculose,4TMS,isomer #6C[C@H](O[Si](C)(C)C)[C@@H](O)C(O[Si](C)(C)C)=C(CO[Si](C)(C)C)O[Si](C)(C)C1750.6Semi standard non polar33892256
L-Fuculose,4TMS,isomer #7C[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C1777.8Semi standard non polar33892256
L-Fuculose,4TMS,isomer #8C[C@H](O)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)=C(CO[Si](C)(C)C)O[Si](C)(C)C1743.0Semi standard non polar33892256
L-Fuculose,4TMS,isomer #9C[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C1757.8Semi standard non polar33892256
L-Fuculose,5TMS,isomer #1C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)=C(CO[Si](C)(C)C)O[Si](C)(C)C1805.0Semi standard non polar33892256
L-Fuculose,5TMS,isomer #1C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)=C(CO[Si](C)(C)C)O[Si](C)(C)C1777.5Standard non polar33892256
L-Fuculose,5TMS,isomer #1C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)=C(CO[Si](C)(C)C)O[Si](C)(C)C1672.3Standard polar33892256
L-Fuculose,5TMS,isomer #2C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C1832.0Semi standard non polar33892256
L-Fuculose,5TMS,isomer #2C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C1743.9Standard non polar33892256
L-Fuculose,5TMS,isomer #2C[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C1724.5Standard polar33892256
L-Fuculose,1TBDMS,isomer #1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)C(=O)CO1743.9Semi standard non polar33892256
L-Fuculose,1TBDMS,isomer #2C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)CO1713.1Semi standard non polar33892256
L-Fuculose,1TBDMS,isomer #3C[C@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)CO1703.2Semi standard non polar33892256
L-Fuculose,1TBDMS,isomer #4C[C@H](O)[C@@H](O)[C@@H](O)C(=O)CO[Si](C)(C)C(C)(C)C1748.9Semi standard non polar33892256
L-Fuculose,1TBDMS,isomer #5C[C@H](O)[C@@H](O)C(O)=C(CO)O[Si](C)(C)C(C)(C)C1813.4Semi standard non polar33892256
L-Fuculose,1TBDMS,isomer #6C[C@H](O)[C@@H](O)[C@@H](O)C(=CO)O[Si](C)(C)C(C)(C)C1805.2Semi standard non polar33892256
L-Fuculose,2TBDMS,isomer #1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)CO2024.0Semi standard non polar33892256
L-Fuculose,2TBDMS,isomer #10C[C@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C2017.3Semi standard non polar33892256
L-Fuculose,2TBDMS,isomer #11C[C@H](O)[C@@H](O)C(O[Si](C)(C)C(C)(C)C)=C(CO)O[Si](C)(C)C(C)(C)C2063.2Semi standard non polar33892256
L-Fuculose,2TBDMS,isomer #12C[C@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C2034.8Semi standard non polar33892256
L-Fuculose,2TBDMS,isomer #13C[C@H](O)[C@@H](O)C(O)=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2091.2Semi standard non polar33892256
L-Fuculose,2TBDMS,isomer #14C[C@H](O)[C@@H](O)[C@@H](O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2095.2Semi standard non polar33892256
L-Fuculose,2TBDMS,isomer #2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)CO2025.5Semi standard non polar33892256
L-Fuculose,2TBDMS,isomer #3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)C(=O)CO[Si](C)(C)C(C)(C)C2054.3Semi standard non polar33892256
L-Fuculose,2TBDMS,isomer #4C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(O)=C(CO)O[Si](C)(C)C(C)(C)C2097.2Semi standard non polar33892256
L-Fuculose,2TBDMS,isomer #5C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)C(=CO)O[Si](C)(C)C(C)(C)C2091.4Semi standard non polar33892256
L-Fuculose,2TBDMS,isomer #6C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)CO2022.4Semi standard non polar33892256
L-Fuculose,2TBDMS,isomer #7C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)CO[Si](C)(C)C(C)(C)C2035.1Semi standard non polar33892256
L-Fuculose,2TBDMS,isomer #8C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(O)=C(CO)O[Si](C)(C)C(C)(C)C2105.8Semi standard non polar33892256
L-Fuculose,2TBDMS,isomer #9C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=CO)O[Si](C)(C)C(C)(C)C2063.5Semi standard non polar33892256
L-Fuculose,3TBDMS,isomer #1C[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(=O)CO2299.3Semi standard non polar33892256
L-Fuculose,3TBDMS,isomer #10C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C2315.0Semi standard non polar33892256
L-Fuculose,3TBDMS,isomer #11C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(CO)O[Si](C)(C)C(C)(C)C2357.2Semi standard non polar33892256
L-Fuculose,3TBDMS,isomer #12C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C2320.9Semi standard non polar33892256
L-Fuculose,3TBDMS,isomer #13C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(O)=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2385.9Semi standard non polar33892256
L-Fuculose,3TBDMS,isomer #14C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2370.6Semi standard non polar33892256
L-Fuculose,3TBDMS,isomer #15C[C@H](O)[C@@H](O)C(O[Si](C)(C)C(C)(C)C)=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2345.1Semi standard non polar33892256
L-Fuculose,3TBDMS,isomer #16C[C@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2328.5Semi standard non polar33892256
L-Fuculose,3TBDMS,isomer #2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)CO[Si](C)(C)C(C)(C)C2330.6Semi standard non polar33892256
L-Fuculose,3TBDMS,isomer #3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(O)=C(CO)O[Si](C)(C)C(C)(C)C2370.8Semi standard non polar33892256
L-Fuculose,3TBDMS,isomer #4C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=CO)O[Si](C)(C)C(C)(C)C2336.4Semi standard non polar33892256
L-Fuculose,3TBDMS,isomer #5C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C2325.7Semi standard non polar33892256
L-Fuculose,3TBDMS,isomer #6C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(O[Si](C)(C)C(C)(C)C)=C(CO)O[Si](C)(C)C(C)(C)C2357.5Semi standard non polar33892256
L-Fuculose,3TBDMS,isomer #7C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C2323.3Semi standard non polar33892256
L-Fuculose,3TBDMS,isomer #8C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(O)=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2384.6Semi standard non polar33892256
L-Fuculose,3TBDMS,isomer #9C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2384.2Semi standard non polar33892256
L-Fuculose,4TBDMS,isomer #1C[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(=O)CO[Si](C)(C)C(C)(C)C2569.7Semi standard non polar33892256
L-Fuculose,4TBDMS,isomer #2C[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)=C(CO)O[Si](C)(C)C(C)(C)C2597.6Semi standard non polar33892256
L-Fuculose,4TBDMS,isomer #3C[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(=CO)O[Si](C)(C)C(C)(C)C2593.3Semi standard non polar33892256
L-Fuculose,4TBDMS,isomer #4C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(O)=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2639.7Semi standard non polar33892256
L-Fuculose,4TBDMS,isomer #5C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2622.9Semi standard non polar33892256
L-Fuculose,4TBDMS,isomer #6C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(O[Si](C)(C)C(C)(C)C)=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2605.5Semi standard non polar33892256
L-Fuculose,4TBDMS,isomer #7C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2594.4Semi standard non polar33892256
L-Fuculose,4TBDMS,isomer #8C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2595.0Semi standard non polar33892256
L-Fuculose,4TBDMS,isomer #9C[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2578.2Semi standard non polar33892256
L-Fuculose,5TBDMS,isomer #1C[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)=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2819.0Semi standard non polar33892256
L-Fuculose,5TBDMS,isomer #1C[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)=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2641.6Standard non polar33892256
L-Fuculose,5TBDMS,isomer #1C[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)=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2297.0Standard polar33892256
L-Fuculose,5TBDMS,isomer #2C[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(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2822.6Semi standard non polar33892256
L-Fuculose,5TBDMS,isomer #2C[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(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2640.1Standard non polar33892256
L-Fuculose,5TBDMS,isomer #2C[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(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2299.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - L-Fuculose GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9100000000-cf8e670799ffd3eba8562017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Fuculose GC-MS (4 TMS) - 70eV, Positivesplash10-0fhi-5926400000-84b8394b0979399eb91c2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Fuculose 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-Fuculose 10V, Positive-QTOFsplash10-014j-2900000000-4fea56d8ac6e1f9c39f52015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Fuculose 20V, Positive-QTOFsplash10-0a6r-9200000000-1970754062af802fdcc12015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Fuculose 40V, Positive-QTOFsplash10-0a4i-9000000000-c31c6727c566e780cfc02015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Fuculose 10V, Negative-QTOFsplash10-0k9i-9600000000-e099358e8071a9159c2f2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Fuculose 20V, Negative-QTOFsplash10-0abi-9200000000-df6af27b57ded6f025362015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Fuculose 40V, Negative-QTOFsplash10-0a4i-9000000000-70d5c6dd38db6d9ac9ab2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Fuculose 10V, Positive-QTOFsplash10-004i-3900000000-2afa12a48ce45199190c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Fuculose 20V, Positive-QTOFsplash10-0a4i-9000000000-588d79f5053524d63f632021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Fuculose 40V, Positive-QTOFsplash10-0007-9000000000-27d8b5b47307b9601e162021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Fuculose 10V, Negative-QTOFsplash10-0a4i-9300000000-771b9637362d29b995502021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Fuculose 20V, Negative-QTOFsplash10-0a4i-9000000000-4b8c3982888760ed6a162021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Fuculose 40V, Negative-QTOFsplash10-0a4i-9000000000-21cd1cdbd105ca2d1adb2021-10-12Wishart LabView Spectrum

NMR Spectra

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

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
KNApSAcK IDC00019650
Chemspider ID5256704
KEGG Compound IDC01721
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFuculose
METLIN IDNot Available
PubChem Compound6857362
PDB IDCVU
ChEBI ID17617
Food Biomarker OntologyNot Available
VMH IDHC00832
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
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  2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  3. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  4. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  5. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.