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Showing metabocard for 2-O-Methyl-L-fucose (HMDB0033789)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:33:06 UTC
Update Date2022-03-07 02:53:51 UTC
HMDB IDHMDB0033789
Secondary Accession Numbers
  • HMDB33789
Metabolite Identification
Common Name2-O-Methyl-L-fucose
Description2-O-Methyl-L-fucose 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. Based on a literature review very few articles have been published on 2-O-Methyl-L-fucose.
Structure
Data?1563862460
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033789 (2-O-Methyl-L-fucose)


  Mrv1652307201900012D          

 12 12  0  0  1  0            999 V2000
   -0.8282    1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1137    0.8586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5933    1.2841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152    0.8587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0297    1.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152    0.0337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0297   -0.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007   -0.3788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6007   -1.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1137    0.0337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8282   -0.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296   -1.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  6  0  0  0
  7 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033789 (2-O-Methyl-L-fucose)

HMDB0033789
     RDKit          3D
2-O-Methyl-L-fucose
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.3363    0.5744   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216    0.5034    0.7413 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0256    0.4098    0.0949 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0457    1.5035    0.3878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3366    1.5666    1.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039    1.2554   -0.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079    0.2059    0.1893 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1445    0.0444   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0099   -1.0558   -0.0518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0042   -1.3087   -1.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909   -0.9125    0.4367 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1476   -1.9568   -0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227    0.6460    0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910   -0.2793   -0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697    1.5125   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    0.4096   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051    2.5052    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3473    1.2421    2.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156    0.4284    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330    0.9882   -0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988   -0.7353   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8522   -0.3202    0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5028   -1.8691    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517   -2.2294   -1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103   -1.1161    1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -2.0123    0.2730 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
  4  6  1  0
  6  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
  1 14  1  0
  1 15  1  0
  3 16  1  6
  4 17  1  6
  5 18  1  0
  7 19  1  1
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  1
 10 24  1  0
 11 25  1  1
 12 26  1  0
M  END
Download

3D SDF for HMDB0033789 (2-O-Methyl-L-fucose)


  Mrv1652307201900012D          

 12 12  0  0  1  0            999 V2000
   -0.8282    1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1137    0.8586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5933    1.2841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152    0.8587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0297    1.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152    0.0337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0297   -0.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007   -0.3788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6007   -1.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1137    0.0337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8282   -0.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296   -1.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  6  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033789

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O5/c1-3-4(8)5(9)6(11-2)7(10)12-3/h3-10H,1-2H3/t3-,4+,5+,6-,7+/m0/s1

> <INCHI_KEY>
YLAMTMNJXPWCQN-CXNFULCWSA-N

> <FORMULA>
C7H14O5

> <MOLECULAR_WEIGHT>
178.1831

> <EXACT_MASS>
178.084123558

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.237475198428843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5S,6S)-3-methoxy-6-methyloxane-2,4,5-triol

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-1.2425027476666664

> <ALOGPS_LOGS>
0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.836801300230196

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.331138579425708

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6123843330734404

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
39.1309

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.23e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5S,6S)-3-methoxy-6-methyloxane-2,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0033789 (2-O-Methyl-L-fucose)

HMDB0033789
     RDKit          3D
2-O-Methyl-L-fucose
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.3363    0.5744   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216    0.5034    0.7413 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0256    0.4098    0.0949 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0457    1.5035    0.3878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3366    1.5666    1.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039    1.2554   -0.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079    0.2059    0.1893 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1445    0.0444   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0099   -1.0558   -0.0518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0042   -1.3087   -1.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909   -0.9125    0.4367 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1476   -1.9568   -0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227    0.6460    0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910   -0.2793   -0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697    1.5125   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    0.4096   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051    2.5052    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3473    1.2421    2.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156    0.4284    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330    0.9882   -0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988   -0.7353   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8522   -0.3202    0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5028   -1.8691    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517   -2.2294   -1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103   -1.1161    1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -2.0123    0.2730 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
  4  6  1  0
  6  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
  1 14  1  0
  1 15  1  0
  3 16  1  6
  4 17  1  6
  5 18  1  0
  7 19  1  1
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  1
 10 24  1  0
 11 25  1  1
 12 26  1  0
M  END
Download

PDB for HMDB0033789 (2-O-Methyl-L-fucose)

HEADER    PROTEIN                                 20-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUL-19         0                                  
HETATM    1  C   UNK     0      -1.546   2.373   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.212   1.603   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.107   2.397   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.455   1.603   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.789   2.373   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.455   0.063   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.789  -0.707   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.121  -0.707   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.121  -2.247   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.212   0.063   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.546  -0.707   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.789  -2.247   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6   12                                                       
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    2   11                                                  
CONECT   11   10                                                            
CONECT   12    7                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0033789 (2-O-Methyl-L-fucose)

COMPND    HMDB0033789
HETATM    1  C1  UNL     1       3.336   0.574  -0.056  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.222   0.503   0.741  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.026   0.410   0.095  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.046   1.503   0.388  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.337   1.567   1.708  1.00  0.00           O  
HETATM    6  O3  UNL     1      -1.104   1.255  -0.374  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.808   0.206   0.189  1.00  0.00           C  
HETATM    8  C5  UNL     1      -3.144   0.044  -0.459  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.010  -1.056  -0.052  1.00  0.00           C  
HETATM   10  O4  UNL     1      -1.004  -1.309  -1.420  1.00  0.00           O  
HETATM   11  C7  UNL     1       0.391  -0.912   0.437  1.00  0.00           C  
HETATM   12  O5  UNL     1       1.148  -1.957  -0.143  1.00  0.00           O  
HETATM   13  H1  UNL     1       4.223   0.646   0.609  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.491  -0.279  -0.715  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.370   1.512  -0.682  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.201   0.410  -1.009  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.405   2.505   0.052  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.347   1.242   2.338  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.916   0.428   1.270  1.00  0.00           H  
HETATM   20  H8  UNL     1      -3.533   0.988  -0.905  1.00  0.00           H  
HETATM   21  H9  UNL     1      -3.099  -0.735  -1.232  1.00  0.00           H  
HETATM   22  H10 UNL     1      -3.852  -0.320   0.342  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.503  -1.869   0.517  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.352  -2.229  -1.592  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.410  -1.116   1.534  1.00  0.00           H  
HETATM   26  H14 UNL     1       2.046  -2.012   0.273  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3
CONECT    3    4   11   16
CONECT    4    5    6   17
CONECT    5   18
CONECT    6    7
CONECT    7    8    9   19
CONECT    8   20   21   22
CONECT    9   10   11   23
CONECT   10   24
CONECT   11   12   25
CONECT   12   26
END
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SMILES for HMDB0033789 (2-O-Methyl-L-fucose)

CO[C@@H]1[C@H](O)O[C@@H](C)[C@@H](O)[C@H]1O
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INCHI for HMDB0033789 (2-O-Methyl-L-fucose)

InChI=1S/C7H14O5/c1-3-4(8)5(9)6(11-2)7(10)12-3/h3-10H,1-2H3/t3-,4+,5+,6-,7+/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
6-DEOXY-2-O-methyl-a-L-galactopyranoseHMDB
6-DEOXY-2-O-methyl-α-L-galactopyranoseHMDB
2-O-MethylfucoseHMDB
6-Deoxy-2-O-methyl-L-galactoseHMDB
6-Deoxy-2-O-methyl-alpha-L-galactopyranoseHMDB
6-Deoxy-2-O-methyl-alpha-L-galactoseHMDB
6-Deoxy-2-O-methyl-α-L-galactoseHMDB
2-O-Methyl-L-fucoseHMDB
Chemical FormulaC7H14O5
Average Molecular Weight178.1831
Monoisotopic Molecular Weight178.084123558
IUPAC Name(2R,3S,4R,5S,6S)-3-methoxy-6-methyloxane-2,4,5-triol
Traditional Name(2R,3S,4R,5S,6S)-3-methoxy-6-methyloxane-2,4,5-triol
CAS Registry Number1887228-22-9
SMILES
CO[C@@H]1[C@H](O)O[C@@H](C)[C@@H](O)[C@H]1O
InChI Identifier
InChI=1S/C7H14O5/c1-3-4(8)5(9)6(11-2)7(10)12-3/h3-10H,1-2H3/t3-,4+,5+,6-,7+/m0/s1
InChI KeyYLAMTMNJXPWCQN-CXNFULCWSA-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
  • 1,2-diol
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Ether
  • Dialkyl ether
  • Hydrocarbon derivative
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point150 - 152 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility723 g/LALOGPS
logP-1.6ALOGPS
logP-1.2ChemAxon
logS0.61ALOGPS
pKa (Strongest Acidic)11.33ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area79.15 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.13 m³·mol⁻¹ChemAxon
Polarizability17.24 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+147.11130932474
DeepCCS[M-H]-144.71530932474
DeepCCS[M-2H]-179.430932474
DeepCCS[M+Na]+153.74730932474
AllCCS[M+H]+141.632859911
AllCCS[M+H-H2O]+137.532859911
AllCCS[M+NH4]+145.432859911
AllCCS[M+Na]+146.532859911
AllCCS[M-H]-136.232859911
AllCCS[M+Na-2H]-137.532859911
AllCCS[M+HCOO]-138.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-O-Methyl-L-fucoseCO[C@@H]1[C@H](O)O[C@@H](C)[C@@H](O)[C@H]1O2782.7Standard polar33892256
2-O-Methyl-L-fucoseCO[C@@H]1[C@H](O)O[C@@H](C)[C@@H](O)[C@H]1O1522.6Standard non polar33892256
2-O-Methyl-L-fucoseCO[C@@H]1[C@H](O)O[C@@H](C)[C@@H](O)[C@H]1O1443.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-O-Methyl-L-fucose,1TMS,isomer #1CO[C@@H]1[C@H](O[Si](C)(C)C)O[C@@H](C)[C@@H](O)[C@H]1O1388.8Semi standard non polar33892256
2-O-Methyl-L-fucose,1TMS,isomer #2CO[C@H]1[C@H](O)[C@H](O[Si](C)(C)C)[C@H](C)O[C@H]1O1412.9Semi standard non polar33892256
2-O-Methyl-L-fucose,1TMS,isomer #3CO[C@@H]1[C@H](O)O[C@@H](C)[C@@H](O)[C@H]1O[Si](C)(C)C1402.9Semi standard non polar33892256
2-O-Methyl-L-fucose,2TMS,isomer #1CO[C@@H]1[C@H](O[Si](C)(C)C)O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@H]1O1492.2Semi standard non polar33892256
2-O-Methyl-L-fucose,2TMS,isomer #2CO[C@@H]1[C@H](O[Si](C)(C)C)O[C@@H](C)[C@@H](O)[C@H]1O[Si](C)(C)C1493.2Semi standard non polar33892256
2-O-Methyl-L-fucose,2TMS,isomer #3CO[C@H]1[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O[C@H]1O1484.7Semi standard non polar33892256
2-O-Methyl-L-fucose,3TMS,isomer #1CO[C@@H]1[C@H](O[Si](C)(C)C)O[C@@H](C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C1594.3Semi standard non polar33892256
2-O-Methyl-L-fucose,1TBDMS,isomer #1CO[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H](C)[C@@H](O)[C@H]1O1648.9Semi standard non polar33892256
2-O-Methyl-L-fucose,1TBDMS,isomer #2CO[C@H]1[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O[C@H]1O1666.9Semi standard non polar33892256
2-O-Methyl-L-fucose,1TBDMS,isomer #3CO[C@@H]1[C@H](O)O[C@@H](C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C1659.3Semi standard non polar33892256
2-O-Methyl-L-fucose,2TBDMS,isomer #1CO[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O1941.0Semi standard non polar33892256
2-O-Methyl-L-fucose,2TBDMS,isomer #2CO[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H](C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C1945.0Semi standard non polar33892256
2-O-Methyl-L-fucose,2TBDMS,isomer #3CO[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O[C@H]1O1944.6Semi standard non polar33892256
2-O-Methyl-L-fucose,3TBDMS,isomer #1CO[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C2198.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-O-Methyl-L-fucose GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fk9-9500000000-f9c4da610905b2bde3d52017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-O-Methyl-L-fucose 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 - 2-O-Methyl-L-fucose 10V, Positive-QTOFsplash10-004i-0900000000-d99005f5ed31f2f84a1e2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-O-Methyl-L-fucose 20V, Positive-QTOFsplash10-01ta-2900000000-e0d7ce7a8d54ec077fc42017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-O-Methyl-L-fucose 40V, Positive-QTOFsplash10-0adi-9200000000-1b99856dde8384c466b82017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-O-Methyl-L-fucose 10V, Negative-QTOFsplash10-004i-2900000000-2e43fa8817ae4203bc222017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-O-Methyl-L-fucose 20V, Negative-QTOFsplash10-056r-4900000000-58cd2618b53190233b3c2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-O-Methyl-L-fucose 40V, Negative-QTOFsplash10-0abc-9000000000-32649a9dd6c98f4cc0e52017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-O-Methyl-L-fucose 10V, Negative-QTOFsplash10-004i-1900000000-de95832ac0ff00b2d2762021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-O-Methyl-L-fucose 20V, Negative-QTOFsplash10-0006-9300000000-a94d07347534d810773b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-O-Methyl-L-fucose 40V, Negative-QTOFsplash10-0006-9000000000-37131f15ebbfd6b15fc12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-O-Methyl-L-fucose 10V, Positive-QTOFsplash10-01t9-0900000000-9bff297d367605231ebf2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-O-Methyl-L-fucose 20V, Positive-QTOFsplash10-056r-9600000000-bb8ebdc105ad884fff772021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-O-Methyl-L-fucose 40V, Positive-QTOFsplash10-0002-9000000000-73a027acc2da5fa3feba2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDDB04515
Phenol Explorer Compound IDNot Available
FooDB IDFDB011949
KNApSAcK IDNot Available
Chemspider ID392616
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound444792
PDB IDMXZ
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .