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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:19 UTC

Update Date

2022-03-07 02:52:20 UTC

HMDB ID

HMDB0029897

Secondary Accession Numbers

HMDB29897

Metabolite Identification

Common Name

Serotinose

Description

Serotinose, also known as isoprimeverose, belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Based on a literature review very few articles have been published on Serotinose.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0029897
     RDKit          3D
Serotinose
 41 42  0  0  0  0  0  0  0  0999 V2000
    4.5599    2.0287   -0.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614    1.3838   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033    0.5814   -1.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    0.0471   -2.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843   -0.2224   -1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167   -1.0903   -1.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814   -1.0922   -1.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406   -1.1767   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604   -1.1988   -0.9026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8434   -0.9356   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7856   -1.8138    1.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894    0.5261    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4099    0.7623    1.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3574    1.0347    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1782    2.0265    1.3172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986   -0.1314    0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679   -0.6349    1.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423   -0.7636    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5739   -1.5225    1.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251    0.4569    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0474    0.1458    1.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9198    1.7018    0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    2.1133   -0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4061   -0.1756   -1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848    1.3175   -2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669    0.7475   -0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054   -0.1597   -2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0472   -1.8988   -2.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132   -2.2157    0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8204   -1.1318   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398   -2.6838    0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3266    1.0951   -0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7640    1.6820    1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793    1.4263   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869    2.5825    1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4102    0.3053    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776    0.1159    2.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806   -1.3463   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190   -2.4514    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304    0.9308    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589   -0.3660    0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20  2  1  0
 16  8  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  5 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
M  END


  Mrv0541 05061304542D          

 21 22  0  0  0  0            999 V2000
    6.6464    1.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6464    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3608   -0.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0753    0.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740   -1.0340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740   -0.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451   -0.2090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740    2.2660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740    1.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7885    1.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7885    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5029   -0.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2174    0.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9319   -0.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9319   -1.0340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6464   -1.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3608   -1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0753   -1.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595    1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451    1.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029897

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1COC(OCC2OC(O)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2

> <INCHI_KEY>
QYNRIDLOTGRNML-UHFFFAOYSA-N

> <FORMULA>
C11H20O10

> <MOLECULAR_WEIGHT>
312.2705

> <EXACT_MASS>
312.10564686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
29.203724999553366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-2.94

> <JCHEM_LOGP>
-4.073039921666666

> <ALOGPS_LOGS>
0.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.157494134657187

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.251954044534154

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
62.37420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.48e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-2,3,4,5-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029897
     RDKit          3D
Serotinose
 41 42  0  0  0  0  0  0  0  0999 V2000
    4.5599    2.0287   -0.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614    1.3838   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033    0.5814   -1.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    0.0471   -2.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843   -0.2224   -1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167   -1.0903   -1.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814   -1.0922   -1.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406   -1.1767   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604   -1.1988   -0.9026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8434   -0.9356   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7856   -1.8138    1.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894    0.5261    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4099    0.7623    1.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3574    1.0347    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1782    2.0265    1.3172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986   -0.1314    0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679   -0.6349    1.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423   -0.7636    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5739   -1.5225    1.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251    0.4569    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0474    0.1458    1.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9198    1.7018    0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    2.1133   -0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4061   -0.1756   -1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848    1.3175   -2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669    0.7475   -0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054   -0.1597   -2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0472   -1.8988   -2.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132   -2.2157    0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8204   -1.1318   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398   -2.6838    0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3266    1.0951   -0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7640    1.6820    1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793    1.4263   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869    2.5825    1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4102    0.3053    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776    0.1159    2.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806   -1.3463   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190   -2.4514    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304    0.9308    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589   -0.3660    0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20  2  1  0
 16  8  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  5 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  O   UNK     0      12.407   1.920   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      12.407   0.380   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.740  -0.390   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      15.074   0.380   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       5.738  -1.930   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.738  -0.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.404   0.380   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.071  -0.390   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       5.738   4.230   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.738   2.690   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.072   1.920   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.072   0.380   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.405  -0.390   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.739   0.380   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.073  -0.390   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.073  -1.930   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.407  -2.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.740  -1.930   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      15.074  -2.700   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.404   1.920   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.071   2.690   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3                                                            
CONECT    5    6                                                            
CONECT    6    5    7   12                                                  
CONECT    7    6    8   20                                                  
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    9   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12    6   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15    2   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18    3   17   19                                                  
CONECT   19   18                                                            
CONECT   20    7   10   21                                                  
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0029897
HETATM    1  O1  UNL     1       4.560   2.029  -0.003  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.361   1.384  -0.316  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.603   0.581  -1.566  1.00  0.00           C  
HETATM    4  O2  UNL     1       2.440   0.047  -2.046  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.484  -0.222  -1.029  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.617  -1.090  -1.484  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.681  -1.092  -1.586  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.541  -1.177  -0.364  1.00  0.00           C  
HETATM    9  O4  UNL     1      -2.860  -1.199  -0.903  1.00  0.00           O  
HETATM   10  C6  UNL     1      -3.843  -0.936  -0.003  1.00  0.00           C  
HETATM   11  O5  UNL     1      -3.786  -1.814   1.049  1.00  0.00           O  
HETATM   12  C7  UNL     1      -3.789   0.526   0.388  1.00  0.00           C  
HETATM   13  O6  UNL     1      -4.410   0.762   1.600  1.00  0.00           O  
HETATM   14  C8  UNL     1      -2.357   1.035   0.387  1.00  0.00           C  
HETATM   15  O7  UNL     1      -2.178   2.026   1.317  1.00  0.00           O  
HETATM   16  C9  UNL     1      -1.399  -0.131   0.659  1.00  0.00           C  
HETATM   17  O8  UNL     1      -1.668  -0.635   1.965  1.00  0.00           O  
HETATM   18  C10 UNL     1       2.342  -0.764   0.137  1.00  0.00           C  
HETATM   19  O9  UNL     1       1.574  -1.523   1.002  1.00  0.00           O  
HETATM   20  C11 UNL     1       2.925   0.457   0.801  1.00  0.00           C  
HETATM   21  O10 UNL     1       4.047   0.146   1.567  1.00  0.00           O  
HETATM   22  H1  UNL     1       4.920   1.702   0.841  1.00  0.00           H  
HETATM   23  H2  UNL     1       2.562   2.113  -0.509  1.00  0.00           H  
HETATM   24  H3  UNL     1       4.406  -0.176  -1.433  1.00  0.00           H  
HETATM   25  H4  UNL     1       3.985   1.318  -2.332  1.00  0.00           H  
HETATM   26  H5  UNL     1       1.067   0.747  -0.703  1.00  0.00           H  
HETATM   27  H6  UNL     1      -1.105  -0.160  -2.131  1.00  0.00           H  
HETATM   28  H7  UNL     1      -1.047  -1.899  -2.338  1.00  0.00           H  
HETATM   29  H8  UNL     1      -1.413  -2.216   0.091  1.00  0.00           H  
HETATM   30  H9  UNL     1      -4.820  -1.132  -0.551  1.00  0.00           H  
HETATM   31  H10 UNL     1      -4.140  -2.684   0.735  1.00  0.00           H  
HETATM   32  H11 UNL     1      -4.327   1.095  -0.399  1.00  0.00           H  
HETATM   33  H12 UNL     1      -4.764   1.682   1.593  1.00  0.00           H  
HETATM   34  H13 UNL     1      -2.079   1.426  -0.611  1.00  0.00           H  
HETATM   35  H14 UNL     1      -1.387   2.582   1.094  1.00  0.00           H  
HETATM   36  H15 UNL     1      -0.410   0.305   0.751  1.00  0.00           H  
HETATM   37  H16 UNL     1      -1.778   0.116   2.599  1.00  0.00           H  
HETATM   38  H17 UNL     1       3.181  -1.346  -0.302  1.00  0.00           H  
HETATM   39  H18 UNL     1       1.919  -2.451   1.014  1.00  0.00           H  
HETATM   40  H19 UNL     1       2.130   0.931   1.403  1.00  0.00           H  
HETATM   41  H20 UNL     1       4.659  -0.366   0.978  1.00  0.00           H  
CONECT    1    2   22
CONECT    2    3   20   23
CONECT    3    4   24   25
CONECT    4    5
CONECT    5    6   18   26
CONECT    6    7
CONECT    7    8   27   28
CONECT    8    9   16   29
CONECT    9   10
CONECT   10   11   12   30
CONECT   11   31
CONECT   12   13   14   32
CONECT   13   33
CONECT   14   15   16   34
CONECT   15   35
CONECT   16   17   36
CONECT   17   37
CONECT   18   19   20   38
CONECT   19   39
CONECT   20   21   40
CONECT   21   41
END

HMDB0029897
     RDKit          3D
Serotinose
 41 42  0  0  0  0  0  0  0  0999 V2000
    4.5599    2.0287   -0.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614    1.3838   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033    0.5814   -1.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    0.0471   -2.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843   -0.2224   -1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167   -1.0903   -1.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814   -1.0922   -1.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406   -1.1767   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604   -1.1988   -0.9026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8434   -0.9356   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7856   -1.8138    1.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894    0.5261    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4099    0.7623    1.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3574    1.0347    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1782    2.0265    1.3172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986   -0.1314    0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679   -0.6349    1.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423   -0.7636    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5739   -1.5225    1.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251    0.4569    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0474    0.1458    1.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9198    1.7018    0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    2.1133   -0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4061   -0.1756   -1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848    1.3175   -2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669    0.7475   -0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054   -0.1597   -2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0472   -1.8988   -2.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132   -2.2157    0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8204   -1.1318   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398   -2.6838    0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3266    1.0951   -0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7640    1.6820    1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793    1.4263   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869    2.5825    1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4102    0.3053    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776    0.1159    2.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806   -1.3463   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190   -2.4514    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304    0.9308    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589   -0.3660    0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20  2  1  0
 16  8  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  5 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-O-alpha-D-Xylopyranosyl-D-glucose	HMDB
alpha-Xylosyl-(1-6)-glucose	HMDB
Isoprimeverose	HMDB
Xyl-alpha(1,6)-GLC	HMDB

Chemical Formula

C₁₁H₂₀O₁₀

Average Molecular Weight

312.2705

Monoisotopic Molecular Weight

312.10564686

IUPAC Name

6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-2,3,4,5-tetrol

Traditional Name

6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-2,3,4,5-tetrol

CAS Registry Number

534-98-5

SMILES

OC1COC(OCC2OC(O)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2

InChI Key

QYNRIDLOTGRNML-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Disaccharide
Oxane
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

a small molecule (VICIANOSE )

Ontology

Not Available

Ingestion (HMDB: HMDB0029897)

Source

Endogenous

Endogenous (HMDB: HMDB0029897)

Plant

Plant (HMDB: HMDB0029897)

Exogenous

Food

Food (HMDB: HMDB0029897)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0029897)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	200 - 201 °C	Not Available
Boiling Point	724.58 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1000000 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	-3.679 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	548 g/L	ALOGPS
logP	-2.9	ALOGPS
logP	-4.1	ChemAxon
logS	0.24	ALOGPS
pKa (Strongest Acidic)	11.25	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	169.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	62.37 m³·mol⁻¹	ChemAxon
Polarizability	29.2 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	170.225	31661259
DarkChem	[M-H]-	161.548	31661259
DeepCCS	[M+H]+	165.106	30932474
DeepCCS	[M-H]-	162.748	30932474
DeepCCS	[M-2H]-	195.634	30932474
DeepCCS	[M+Na]+	171.199	30932474
AllCCS	[M+H]+	172.7	32859911
AllCCS	[M+H-H2O]+	169.5	32859911
AllCCS	[M+NH4]+	175.7	32859911
AllCCS	[M+Na]+	176.6	32859911
AllCCS	[M-H]-	168.7	32859911
AllCCS	[M+Na-2H]-	168.3	32859911
AllCCS	[M+HCOO]-	168.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	1.17 minutes	32390414
Predicted by Siyang on May 30, 2022	10.5694 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.09 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	357.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	697.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	268.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	32.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	181.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	80.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	306.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	264.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	751.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	594.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	54.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	825.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	206.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	262.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	693.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	442.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	408.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Serotinose	OC1COC(OCC2OC(O)C(O)C(O)C2O)C(O)C1O	3844.6	Standard polar	33892256
Serotinose	OC1COC(OCC2OC(O)C(O)C(O)C2O)C(O)C1O	3242.2	Standard non polar	33892256
Serotinose	OC1COC(OCC2OC(O)C(O)C(O)C2O)C(O)C1O	2635.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Serotinose,1TMS,isomer #1	C[Si](C)(C)OC1COC(OCC2OC(O)C(O)C(O)C2O)C(O)C1O	2855.5	Semi standard non polar	33892256
Serotinose,1TMS,isomer #2	C[Si](C)(C)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O	2829.0	Semi standard non polar	33892256
Serotinose,1TMS,isomer #3	C[Si](C)(C)OC1C(O)OC(COC2OCC(O)C(O)C2O)C(O)C1O	2851.1	Semi standard non polar	33892256
Serotinose,1TMS,isomer #4	C[Si](C)(C)OC1C(O)C(O)OC(COC2OCC(O)C(O)C2O)C1O	2836.2	Semi standard non polar	33892256
Serotinose,1TMS,isomer #5	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(O)C(O)C1O	2840.8	Semi standard non polar	33892256
Serotinose,1TMS,isomer #6	C[Si](C)(C)OC1C(OCC2OC(O)C(O)C(O)C2O)OCC(O)C1O	2842.5	Semi standard non polar	33892256
Serotinose,1TMS,isomer #7	C[Si](C)(C)OC1C(O)COC(OCC2OC(O)C(O)C(O)C2O)C1O	2817.3	Semi standard non polar	33892256
Serotinose,2TMS,isomer #1	C[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C)C(O)C(O)C2O)C(O)C1O	2803.0	Semi standard non polar	33892256
Serotinose,2TMS,isomer #10	C[Si](C)(C)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	2779.6	Semi standard non polar	33892256
Serotinose,2TMS,isomer #11	C[Si](C)(C)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	2817.3	Semi standard non polar	33892256
Serotinose,2TMS,isomer #12	C[Si](C)(C)OC1C(O)COC(OCC2OC(O)C(O[Si](C)(C)C)C(O)C2O)C1O	2765.1	Semi standard non polar	33892256
Serotinose,2TMS,isomer #13	C[Si](C)(C)OC1C(O)OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C1O	2787.0	Semi standard non polar	33892256
Serotinose,2TMS,isomer #14	C[Si](C)(C)OC1C(O)OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C1O	2797.9	Semi standard non polar	33892256
Serotinose,2TMS,isomer #15	C[Si](C)(C)OC1C(O)OC(COC2OCC(O)C(O)C2O)C(O)C1O[Si](C)(C)C	2800.1	Semi standard non polar	33892256
Serotinose,2TMS,isomer #16	C[Si](C)(C)OC1C(O)COC(OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O)C1O	2747.5	Semi standard non polar	33892256
Serotinose,2TMS,isomer #17	C[Si](C)(C)OC1C(OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O)OCC(O)C1O	2766.7	Semi standard non polar	33892256
Serotinose,2TMS,isomer #18	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(O)C(O)C1O[Si](C)(C)C	2811.0	Semi standard non polar	33892256
Serotinose,2TMS,isomer #19	C[Si](C)(C)OC1C(O)COC(OCC2OC(O)C(O)C(O)C2O[Si](C)(C)C)C1O	2755.8	Semi standard non polar	33892256
Serotinose,2TMS,isomer #2	C[Si](C)(C)OC1COC(OCC2OC(O)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O	2804.7	Semi standard non polar	33892256
Serotinose,2TMS,isomer #20	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O[Si](C)(C)C)OC(O)C(O)C1O	2787.6	Semi standard non polar	33892256
Serotinose,2TMS,isomer #21	C[Si](C)(C)OC1C(O)COC(OCC2OC(O)C(O)C(O)C2O)C1O[Si](C)(C)C	2796.4	Semi standard non polar	33892256
Serotinose,2TMS,isomer #3	C[Si](C)(C)OC1COC(OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O	2787.3	Semi standard non polar	33892256
Serotinose,2TMS,isomer #4	C[Si](C)(C)OC1COC(OCC2OC(O)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O	2809.1	Semi standard non polar	33892256
Serotinose,2TMS,isomer #5	C[Si](C)(C)OC1COC(OCC2OC(O)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O	2804.3	Semi standard non polar	33892256
Serotinose,2TMS,isomer #6	C[Si](C)(C)OC1COC(OCC2OC(O)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C	2812.2	Semi standard non polar	33892256
Serotinose,2TMS,isomer #7	C[Si](C)(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	2756.1	Semi standard non polar	33892256
Serotinose,2TMS,isomer #8	C[Si](C)(C)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	2784.5	Semi standard non polar	33892256
Serotinose,2TMS,isomer #9	C[Si](C)(C)OC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	2806.4	Semi standard non polar	33892256
Serotinose,3TMS,isomer #1	C[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O	2808.3	Semi standard non polar	33892256
Serotinose,3TMS,isomer #10	C[Si](C)(C)OC1COC(OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	2800.0	Semi standard non polar	33892256
Serotinose,3TMS,isomer #11	C[Si](C)(C)OC1COC(OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	2775.1	Semi standard non polar	33892256
Serotinose,3TMS,isomer #12	C[Si](C)(C)OC1COC(OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	2774.5	Semi standard non polar	33892256
Serotinose,3TMS,isomer #13	C[Si](C)(C)OC1COC(OCC2OC(O)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2803.6	Semi standard non polar	33892256
Serotinose,3TMS,isomer #14	C[Si](C)(C)OC1COC(OCC2OC(O)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2797.5	Semi standard non polar	33892256
Serotinose,3TMS,isomer #15	C[Si](C)(C)OC1COC(OCC2OC(O)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2848.9	Semi standard non polar	33892256
Serotinose,3TMS,isomer #16	C[Si](C)(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	2748.9	Semi standard non polar	33892256
Serotinose,3TMS,isomer #17	C[Si](C)(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	2773.9	Semi standard non polar	33892256
Serotinose,3TMS,isomer #18	C[Si](C)(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	2760.1	Semi standard non polar	33892256
Serotinose,3TMS,isomer #19	C[Si](C)(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	2775.3	Semi standard non polar	33892256
Serotinose,3TMS,isomer #2	C[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O	2771.0	Semi standard non polar	33892256
Serotinose,3TMS,isomer #20	C[Si](C)(C)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2796.6	Semi standard non polar	33892256
Serotinose,3TMS,isomer #21	C[Si](C)(C)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2769.0	Semi standard non polar	33892256
Serotinose,3TMS,isomer #22	C[Si](C)(C)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2810.0	Semi standard non polar	33892256
Serotinose,3TMS,isomer #23	C[Si](C)(C)OC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2775.7	Semi standard non polar	33892256
Serotinose,3TMS,isomer #24	C[Si](C)(C)OC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2812.2	Semi standard non polar	33892256
Serotinose,3TMS,isomer #25	C[Si](C)(C)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2805.9	Semi standard non polar	33892256
Serotinose,3TMS,isomer #26	C[Si](C)(C)OC1C(O)COC(OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O	2734.1	Semi standard non polar	33892256
Serotinose,3TMS,isomer #27	C[Si](C)(C)OC1C(O)COC(OCC2OC(O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1O	2775.4	Semi standard non polar	33892256
Serotinose,3TMS,isomer #28	C[Si](C)(C)OC1C(O)OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	2760.9	Semi standard non polar	33892256
Serotinose,3TMS,isomer #29	C[Si](C)(C)OC1C(O)OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2795.9	Semi standard non polar	33892256
Serotinose,3TMS,isomer #3	C[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O	2795.4	Semi standard non polar	33892256
Serotinose,3TMS,isomer #30	C[Si](C)(C)OC1C(OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OCC(O)C1O	2767.5	Semi standard non polar	33892256
Serotinose,3TMS,isomer #31	C[Si](C)(C)OC1C(O)OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2820.0	Semi standard non polar	33892256
Serotinose,3TMS,isomer #32	C[Si](C)(C)OC1C(O)COC(OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	2768.8	Semi standard non polar	33892256
Serotinose,3TMS,isomer #33	C[Si](C)(C)OC1C(O)C(O)OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	2742.1	Semi standard non polar	33892256
Serotinose,3TMS,isomer #34	C[Si](C)(C)OC1C(OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OCC(O)C1O	2801.9	Semi standard non polar	33892256
Serotinose,3TMS,isomer #35	C[Si](C)(C)OC1C(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(O)C(O)C1O	2768.4	Semi standard non polar	33892256
Serotinose,3TMS,isomer #4	C[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O	2784.6	Semi standard non polar	33892256
Serotinose,3TMS,isomer #5	C[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C	2784.7	Semi standard non polar	33892256
Serotinose,3TMS,isomer #6	C[Si](C)(C)OC1COC(OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	2761.0	Semi standard non polar	33892256
Serotinose,3TMS,isomer #7	C[Si](C)(C)OC1COC(OCC2OC(O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O	2792.9	Semi standard non polar	33892256
Serotinose,3TMS,isomer #8	C[Si](C)(C)OC1COC(OCC2OC(O)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O	2790.9	Semi standard non polar	33892256
Serotinose,3TMS,isomer #9	C[Si](C)(C)OC1COC(OCC2OC(O)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C	2790.9	Semi standard non polar	33892256
Serotinose,4TMS,isomer #1	C[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	2736.0	Semi standard non polar	33892256
Serotinose,4TMS,isomer #10	C[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2809.8	Semi standard non polar	33892256
Serotinose,4TMS,isomer #11	C[Si](C)(C)OC1COC(OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	2752.5	Semi standard non polar	33892256
Serotinose,4TMS,isomer #12	C[Si](C)(C)OC1COC(OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	2762.1	Semi standard non polar	33892256
Serotinose,4TMS,isomer #13	C[Si](C)(C)OC1COC(OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	2714.3	Semi standard non polar	33892256
Serotinose,4TMS,isomer #14	C[Si](C)(C)OC1COC(OCC2OC(O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2775.2	Semi standard non polar	33892256
Serotinose,4TMS,isomer #15	C[Si](C)(C)OC1COC(OCC2OC(O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2718.6	Semi standard non polar	33892256
Serotinose,4TMS,isomer #16	C[Si](C)(C)OC1COC(OCC2OC(O)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2811.4	Semi standard non polar	33892256
Serotinose,4TMS,isomer #17	C[Si](C)(C)OC1COC(OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2793.8	Semi standard non polar	33892256
Serotinose,4TMS,isomer #18	C[Si](C)(C)OC1COC(OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2739.8	Semi standard non polar	33892256
Serotinose,4TMS,isomer #19	C[Si](C)(C)OC1COC(OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2793.4	Semi standard non polar	33892256
Serotinose,4TMS,isomer #2	C[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O	2730.7	Semi standard non polar	33892256
Serotinose,4TMS,isomer #20	C[Si](C)(C)OC1COC(OCC2OC(O)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2837.5	Semi standard non polar	33892256
Serotinose,4TMS,isomer #21	C[Si](C)(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2712.2	Semi standard non polar	33892256
Serotinose,4TMS,isomer #22	C[Si](C)(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2682.9	Semi standard non polar	33892256
Serotinose,4TMS,isomer #23	C[Si](C)(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2725.4	Semi standard non polar	33892256
Serotinose,4TMS,isomer #24	C[Si](C)(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2676.9	Semi standard non polar	33892256
Serotinose,4TMS,isomer #25	C[Si](C)(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2687.6	Semi standard non polar	33892256
Serotinose,4TMS,isomer #26	C[Si](C)(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2694.2	Semi standard non polar	33892256
Serotinose,4TMS,isomer #27	C[Si](C)(C)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2726.4	Semi standard non polar	33892256
Serotinose,4TMS,isomer #28	C[Si](C)(C)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2750.1	Semi standard non polar	33892256
Serotinose,4TMS,isomer #29	C[Si](C)(C)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2749.1	Semi standard non polar	33892256
Serotinose,4TMS,isomer #3	C[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O	2791.0	Semi standard non polar	33892256
Serotinose,4TMS,isomer #30	C[Si](C)(C)OC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2781.0	Semi standard non polar	33892256
Serotinose,4TMS,isomer #31	C[Si](C)(C)OC1C(O)COC(OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	2712.3	Semi standard non polar	33892256
Serotinose,4TMS,isomer #32	C[Si](C)(C)OC1C(O)COC(OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	2718.1	Semi standard non polar	33892256
Serotinose,4TMS,isomer #33	C[Si](C)(C)OC1C(O)OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2711.9	Semi standard non polar	33892256
Serotinose,4TMS,isomer #34	C[Si](C)(C)OC1C(OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OCC(O)C1O	2770.1	Semi standard non polar	33892256
Serotinose,4TMS,isomer #35	C[Si](C)(C)OC1C(O)COC(OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	2718.5	Semi standard non polar	33892256
Serotinose,4TMS,isomer #4	C[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C	2746.3	Semi standard non polar	33892256
Serotinose,4TMS,isomer #5	C[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	2710.7	Semi standard non polar	33892256
Serotinose,4TMS,isomer #6	C[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	2742.0	Semi standard non polar	33892256
Serotinose,4TMS,isomer #7	C[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	2691.4	Semi standard non polar	33892256
Serotinose,4TMS,isomer #8	C[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2790.2	Semi standard non polar	33892256
Serotinose,4TMS,isomer #9	C[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2740.0	Semi standard non polar	33892256
Serotinose,5TMS,isomer #1	C[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	2700.2	Semi standard non polar	33892256
Serotinose,5TMS,isomer #10	C[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2750.7	Semi standard non polar	33892256
Serotinose,5TMS,isomer #11	C[Si](C)(C)OC1COC(OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2747.4	Semi standard non polar	33892256
Serotinose,5TMS,isomer #12	C[Si](C)(C)OC1COC(OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2692.5	Semi standard non polar	33892256
Serotinose,5TMS,isomer #13	C[Si](C)(C)OC1COC(OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2760.6	Semi standard non polar	33892256
Serotinose,5TMS,isomer #14	C[Si](C)(C)OC1COC(OCC2OC(O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2755.6	Semi standard non polar	33892256
Serotinose,5TMS,isomer #15	C[Si](C)(C)OC1COC(OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2753.3	Semi standard non polar	33892256
Serotinose,5TMS,isomer #16	C[Si](C)(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2687.5	Semi standard non polar	33892256
Serotinose,5TMS,isomer #17	C[Si](C)(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2674.0	Semi standard non polar	33892256
Serotinose,5TMS,isomer #18	C[Si](C)(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2682.5	Semi standard non polar	33892256
Serotinose,5TMS,isomer #19	C[Si](C)(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2641.2	Semi standard non polar	33892256
Serotinose,5TMS,isomer #2	C[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	2727.5	Semi standard non polar	33892256
Serotinose,5TMS,isomer #20	C[Si](C)(C)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2709.6	Semi standard non polar	33892256
Serotinose,5TMS,isomer #21	C[Si](C)(C)OC1C(O)COC(OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	2701.3	Semi standard non polar	33892256
Serotinose,5TMS,isomer #3	C[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	2678.8	Semi standard non polar	33892256
Serotinose,5TMS,isomer #4	C[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2727.1	Semi standard non polar	33892256
Serotinose,5TMS,isomer #5	C[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2671.3	Semi standard non polar	33892256
Serotinose,5TMS,isomer #6	C[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2757.2	Semi standard non polar	33892256
Serotinose,5TMS,isomer #7	C[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2724.9	Semi standard non polar	33892256
Serotinose,5TMS,isomer #8	C[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2680.7	Semi standard non polar	33892256
Serotinose,5TMS,isomer #9	C[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2725.3	Semi standard non polar	33892256
Serotinose,6TMS,isomer #1	C[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2703.2	Semi standard non polar	33892256
Serotinose,6TMS,isomer #2	C[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2683.2	Semi standard non polar	33892256
Serotinose,6TMS,isomer #3	C[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2705.3	Semi standard non polar	33892256
Serotinose,6TMS,isomer #4	C[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2695.9	Semi standard non polar	33892256
Serotinose,6TMS,isomer #5	C[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2702.8	Semi standard non polar	33892256
Serotinose,6TMS,isomer #6	C[Si](C)(C)OC1COC(OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2722.9	Semi standard non polar	33892256
Serotinose,6TMS,isomer #7	C[Si](C)(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2697.4	Semi standard non polar	33892256
Serotinose,7TMS,isomer #1	C[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2721.7	Semi standard non polar	33892256
Serotinose,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O)C(O)C(O)C2O)C(O)C1O	3085.5	Semi standard non polar	33892256
Serotinose,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O	3056.2	Semi standard non polar	33892256
Serotinose,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)OC(COC2OCC(O)C(O)C2O)C(O)C1O	3092.5	Semi standard non polar	33892256
Serotinose,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(O)OC(COC2OCC(O)C(O)C2O)C1O	3085.3	Semi standard non polar	33892256
Serotinose,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(O)C(O)C1O	3074.5	Semi standard non polar	33892256
Serotinose,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(O)C(O)C(O)C2O)OCC(O)C1O	3078.5	Semi standard non polar	33892256
Serotinose,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(O)C(O)C(O)C2O)C1O	3072.7	Semi standard non polar	33892256
Serotinose,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O)C1O	3250.5	Semi standard non polar	33892256
Serotinose,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3227.5	Semi standard non polar	33892256
Serotinose,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3247.4	Semi standard non polar	33892256
Serotinose,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C1O	3252.8	Semi standard non polar	33892256
Serotinose,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O)OC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3254.8	Semi standard non polar	33892256
Serotinose,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(O)OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3259.2	Semi standard non polar	33892256
Serotinose,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(O)OC(COC2OCC(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3256.9	Semi standard non polar	33892256
Serotinose,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	3246.2	Semi standard non polar	33892256
Serotinose,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OCC(O)C1O	3249.5	Semi standard non polar	33892256
Serotinose,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(O)C(O)C1O[Si](C)(C)C(C)(C)C	3264.3	Semi standard non polar	33892256
Serotinose,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	3235.4	Semi standard non polar	33892256
Serotinose,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O	3270.6	Semi standard non polar	33892256
Serotinose,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC(O)C(O)C1O	3241.4	Semi standard non polar	33892256
Serotinose,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(O)C(O)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	3258.9	Semi standard non polar	33892256
Serotinose,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	3264.8	Semi standard non polar	33892256
Serotinose,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3260.6	Semi standard non polar	33892256
Serotinose,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3269.8	Semi standard non polar	33892256
Serotinose,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3267.5	Semi standard non polar	33892256
Serotinose,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3230.4	Semi standard non polar	33892256
Serotinose,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3240.9	Semi standard non polar	33892256
Serotinose,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3249.5	Semi standard non polar	33892256
Serotinose,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O	3398.5	Semi standard non polar	33892256
Serotinose,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3407.5	Semi standard non polar	33892256
Serotinose,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3417.4	Semi standard non polar	33892256
Serotinose,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3416.7	Semi standard non polar	33892256
Serotinose,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3394.1	Semi standard non polar	33892256
Serotinose,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3395.0	Semi standard non polar	33892256
Serotinose,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3436.2	Semi standard non polar	33892256
Serotinose,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3388.7	Semi standard non polar	33892256
Serotinose,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3392.4	Semi standard non polar	33892256
Serotinose,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3383.2	Semi standard non polar	33892256
Serotinose,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3378.7	Semi standard non polar	33892256
Serotinose,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	3406.3	Semi standard non polar	33892256
Serotinose,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3382.7	Semi standard non polar	33892256
Serotinose,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3386.3	Semi standard non polar	33892256
Serotinose,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3375.3	Semi standard non polar	33892256
Serotinose,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3393.9	Semi standard non polar	33892256
Serotinose,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3391.2	Semi standard non polar	33892256
Serotinose,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3394.5	Semi standard non polar	33892256
Serotinose,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	3394.7	Semi standard non polar	33892256
Serotinose,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	3399.5	Semi standard non polar	33892256
Serotinose,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1C(O)OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3406.1	Semi standard non polar	33892256
Serotinose,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1C(O)OC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3386.9	Semi standard non polar	33892256
Serotinose,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3409.7	Semi standard non polar	33892256
Serotinose,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)OCC(O)C1O	3392.2	Semi standard non polar	33892256
Serotinose,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1C(O)OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3412.1	Semi standard non polar	33892256
Serotinose,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O	3387.7	Semi standard non polar	33892256
Serotinose,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1C(O)C(O)OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O	3411.8	Semi standard non polar	33892256
Serotinose,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OCC(O)C1O	3378.3	Semi standard non polar	33892256
Serotinose,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(O)C(O)C1O	3388.8	Semi standard non polar	33892256
Serotinose,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3395.4	Semi standard non polar	33892256
Serotinose,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3396.3	Semi standard non polar	33892256
Serotinose,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	3417.7	Semi standard non polar	33892256
Serotinose,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3418.6	Semi standard non polar	33892256
Serotinose,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3411.5	Semi standard non polar	33892256
Serotinose,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3413.2	Semi standard non polar	33892256
Serotinose,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(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)C2O)C(O)C1O	3579.3	Semi standard non polar	33892256
Serotinose,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3576.9	Semi standard non polar	33892256
Serotinose,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3581.2	Semi standard non polar	33892256
Serotinose,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3600.7	Semi standard non polar	33892256
Serotinose,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3592.2	Semi standard non polar	33892256
Serotinose,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3592.6	Semi standard non polar	33892256
Serotinose,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3585.4	Semi standard non polar	33892256
Serotinose,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3594.5	Semi standard non polar	33892256
Serotinose,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3575.3	Semi standard non polar	33892256
Serotinose,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3567.7	Semi standard non polar	33892256
Serotinose,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3609.8	Semi standard non polar	33892256
Serotinose,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3559.0	Semi standard non polar	33892256
Serotinose,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3588.2	Semi standard non polar	33892256
Serotinose,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3564.8	Semi standard non polar	33892256
Serotinose,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3578.0	Semi standard non polar	33892256
Serotinose,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3549.7	Semi standard non polar	33892256
Serotinose,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3562.5	Semi standard non polar	33892256
Serotinose,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3551.0	Semi standard non polar	33892256
Serotinose,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3563.4	Semi standard non polar	33892256
Serotinose,4TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1OC(COC2OCC(O)C(O)C2O[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)C1O	3555.4	Semi standard non polar	33892256
Serotinose,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3534.5	Semi standard non polar	33892256
Serotinose,4TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3555.0	Semi standard non polar	33892256
Serotinose,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3562.6	Semi standard non polar	33892256
Serotinose,4TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3552.4	Semi standard non polar	33892256
Serotinose,4TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O	3576.4	Semi standard non polar	33892256
Serotinose,4TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C1O[Si](C)(C)C(C)(C)C	3584.1	Semi standard non polar	33892256
Serotinose,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1C(O)OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3575.7	Semi standard non polar	33892256
Serotinose,4TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OCC(O)C1O	3557.5	Semi standard non polar	33892256
Serotinose,4TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3561.2	Semi standard non polar	33892256
Serotinose,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3557.8	Semi standard non polar	33892256
Serotinose,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3579.6	Semi standard non polar	33892256
Serotinose,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3598.9	Semi standard non polar	33892256
Serotinose,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3579.9	Semi standard non polar	33892256
Serotinose,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3581.4	Semi standard non polar	33892256
Serotinose,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3573.8	Semi standard non polar	33892256
Serotinose,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(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)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3698.2	Semi standard non polar	33892256
Serotinose,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3736.2	Semi standard non polar	33892256
Serotinose,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3753.5	Semi standard non polar	33892256
Serotinose,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3717.2	Semi standard non polar	33892256
Serotinose,5TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3763.5	Semi standard non polar	33892256
Serotinose,5TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3760.0	Semi standard non polar	33892256
Serotinose,5TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3740.7	Semi standard non polar	33892256
Serotinose,5TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[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)C1O	3696.5	Semi standard non polar	33892256
Serotinose,5TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3676.6	Semi standard non polar	33892256
Serotinose,5TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3697.4	Semi standard non polar	33892256
Serotinose,5TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3683.5	Semi standard non polar	33892256
Serotinose,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(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)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3743.9	Semi standard non polar	33892256
Serotinose,5TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1OC(COC2OCC(O)C(O)C2O[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)C1O[Si](C)(C)C(C)(C)C	3685.5	Semi standard non polar	33892256
Serotinose,5TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3706.6	Semi standard non polar	33892256
Serotinose,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(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)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3707.3	Semi standard non polar	33892256
Serotinose,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3727.3	Semi standard non polar	33892256
Serotinose,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3690.7	Semi standard non polar	33892256
Serotinose,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3721.7	Semi standard non polar	33892256
Serotinose,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3745.2	Semi standard non polar	33892256
Serotinose,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3705.0	Semi standard non polar	33892256
Serotinose,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3754.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Serotinose GC-MS (Non-derivatized) - 70eV, Positive	splash10-0h3v-1390000000-3cebcad5322dbd67dc8f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Serotinose GC-MS (5 TMS) - 70eV, Positive	splash10-0a4i-4133239000-aea6f4c6d34f31c60364	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Serotinose GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Serotinose GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Serotinose GC-MS (TBDMS_5_16) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Serotinose GC-MS ("Serotinose,5TBDMS,#16" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serotinose 10V, Positive-QTOF	splash10-03dj-0495000000-1e7e633456231d2663fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serotinose 20V, Positive-QTOF	splash10-03e9-0910000000-f1dad8c660d2b77c9180	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serotinose 40V, Positive-QTOF	splash10-03l1-5920000000-e0581c2f707ab2afe64b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serotinose 10V, Negative-QTOF	splash10-03di-3597000000-8150bfde51cbc23b63de	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serotinose 20V, Negative-QTOF	splash10-01po-3951000000-2354d954ca4f2276ec36	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serotinose 40V, Negative-QTOF	splash10-0006-9410000000-14fc7d3061b883b25a1e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serotinose 10V, Negative-QTOF	splash10-03di-0169000000-36cb426e3c2b887e16b7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serotinose 20V, Negative-QTOF	splash10-0c2c-8591000000-c85fc359e3c2e11e1388	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serotinose 40V, Negative-QTOF	splash10-0006-9200000000-391183aaf3e4ac325a2e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serotinose 10V, Positive-QTOF	splash10-03dj-0955000000-6e52fa02820713b0e9b5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serotinose 20V, Positive-QTOF	splash10-03di-4910000000-b378433e211a30c966d3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serotinose 40V, Positive-QTOF	splash10-07vj-9510000000-d803ac16ee96749e21c2	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001140

KNApSAcK ID

C00057427

Chemspider ID

3672663

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4474425

PDB ID

Not Available

ChEBI ID

169578

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1495241

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Serotinose (HMDB0029897)

MOL for HMDB0029897 (Serotinose)

3D MOL for HMDB0029897 (Serotinose)

3D SDF for HMDB0029897 (Serotinose)

3D-SDF for HMDB0029897 (Serotinose)

PDB for HMDB0029897 (Serotinose)

3D PDB for HMDB0029897 (Serotinose)

SMILES for HMDB0029897 (Serotinose)

INCHI for HMDB0029897 (Serotinose)

Structure for HMDB0029897 (Serotinose)

3D Structure for HMDB0029897 (Serotinose)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra