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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:14 UTC

Update Date

2022-03-07 02:52:20 UTC

HMDB ID

HMDB0029883

Secondary Accession Numbers

HMDB29883

Metabolite Identification

Common Name

Sambubiose

Description

Sambubiose 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. Sambubiose has been detected, but not quantified in, black elderberries (Sambucus nigra) and fruits. This could make sambubiose a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Sambubiose.

Structure

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

HMDB0029883
     RDKit          3D
Sambubiose
 41 42  0  0  0  0  0  0  0  0999 V2000
    5.3442    1.2429   -0.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7741   -0.0235   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3003    0.0155   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490   -1.2978   -0.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705   -1.3907   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540   -2.7586   -0.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112   -0.6388    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049    0.3048   -0.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545    0.1278    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753    1.1903    0.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1954    1.6439    0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567    0.7386   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2656    0.4312    0.6398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939   -0.5583   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624   -1.4105    0.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616   -0.2552   -1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882   -1.3375   -1.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6397    0.0859    1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188   -0.7589    2.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6031    0.8904    0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134    1.8426   -0.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    1.8740   -0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009   -0.7151   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8256   -0.5143    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330    0.4719   -1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493   -1.0881   -1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738   -3.0179    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696   -1.3132    1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105   -0.7671    0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0912    2.5890   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866    2.0107    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6198    1.2377   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3949    1.1850    1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1948   -1.0002   -1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3237   -1.7103    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791    0.6549   -1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5828   -1.1918   -2.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0340    0.8222    1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449   -1.6253    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963    1.4209    1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    2.5928   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  7 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20  3  1  0
 16  9  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  9 29  1  0
 11 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 05061304532D          

 21 22  0  0  0  0            999 V2000
    3.5392    7.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247    6.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247    6.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103    5.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103    4.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958    4.5170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2537    6.1670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5392    5.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5392    4.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2537    4.5170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0332    2.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    2.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    3.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958    3.6920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103    3.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247    3.6920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247    4.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247    2.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103    2.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958    2.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958    1.2170    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
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  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
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029883

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(O)C(OC2OCC(O)C(O)C2O)C(O)C1O

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

> <INCHI_KEY>
BUEBVQCTEJTADB-UHFFFAOYSA-N

> <FORMULA>
C11H20O10

> <MOLECULAR_WEIGHT>
312.2705

> <EXACT_MASS>
312.10564686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
28.786964557127988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2,4,5-triol

> <ALOGPS_LOGP>
-2.96

> <JCHEM_LOGP>
-4.073039921666666

> <ALOGPS_LOGS>
0.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.18177824492355

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.271404133213526

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981079430714966

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
62.3742

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.31e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029883
     RDKit          3D
Sambubiose
 41 42  0  0  0  0  0  0  0  0999 V2000
    5.3442    1.2429   -0.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7741   -0.0235   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3003    0.0155   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490   -1.2978   -0.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705   -1.3907   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540   -2.7586   -0.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112   -0.6388    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049    0.3048   -0.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545    0.1278    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753    1.1903    0.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1954    1.6439    0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567    0.7386   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2656    0.4312    0.6398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939   -0.5583   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624   -1.4105    0.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616   -0.2552   -1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882   -1.3375   -1.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6397    0.0859    1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188   -0.7589    2.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6031    0.8904    0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134    1.8426   -0.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    1.8740   -0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009   -0.7151   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8256   -0.5143    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330    0.4719   -1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493   -1.0881   -1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738   -3.0179    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696   -1.3132    1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105   -0.7671    0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0912    2.5890   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866    2.0107    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6198    1.2377   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3949    1.1850    1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1948   -1.0002   -1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3237   -1.7103    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791    0.6549   -1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5828   -1.1918   -2.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0340    0.8222    1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449   -1.6253    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963    1.4209    1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    2.5928   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  7 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20  3  1  0
 16  9  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  9 29  1  0
 11 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       6.607  13.822   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.273  13.052   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.273  11.512   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.939  10.742   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.939   9.202   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.605   8.432   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       7.940  11.512   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.607  10.742   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.607   9.202   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.940   8.432   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.062   3.812   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.272   4.582   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.272   6.122   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.605   6.892   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.939   6.122   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.273   6.892   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.273   8.432   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.273   3.812   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.939   4.582   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.605   3.812   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.605   2.272   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    3    7    9                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17    5    9   16                                                  
CONECT   18   19                                                            
CONECT   19   15   18   20                                                  
CONECT   20   12   19   21                                                  
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0029883
HETATM    1  O1  UNL     1       5.344   1.243  -0.110  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.774  -0.023  -0.125  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.300   0.016  -0.499  1.00  0.00           C  
HETATM    4  O2  UNL     1       2.849  -1.298  -0.480  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.470  -1.391  -0.630  1.00  0.00           C  
HETATM    6  O3  UNL     1       1.154  -2.759  -0.498  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.711  -0.639   0.432  1.00  0.00           C  
HETATM    8  O4  UNL     1      -0.105   0.305  -0.162  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.455   0.128   0.160  1.00  0.00           C  
HETATM   10  O5  UNL     1      -1.975   1.190   0.791  1.00  0.00           O  
HETATM   11  C6  UNL     1      -3.195   1.644   0.487  1.00  0.00           C  
HETATM   12  C7  UNL     1      -4.157   0.739  -0.184  1.00  0.00           C  
HETATM   13  O6  UNL     1      -5.266   0.431   0.640  1.00  0.00           O  
HETATM   14  C8  UNL     1      -3.594  -0.558  -0.662  1.00  0.00           C  
HETATM   15  O7  UNL     1      -3.462  -1.410   0.440  1.00  0.00           O  
HETATM   16  C9  UNL     1      -2.162  -0.255  -1.120  1.00  0.00           C  
HETATM   17  O8  UNL     1      -1.588  -1.338  -1.727  1.00  0.00           O  
HETATM   18  C10 UNL     1       1.640   0.086   1.375  1.00  0.00           C  
HETATM   19  O9  UNL     1       2.319  -0.759   2.231  1.00  0.00           O  
HETATM   20  C11 UNL     1       2.603   0.890   0.497  1.00  0.00           C  
HETATM   21  O10 UNL     1       1.813   1.843  -0.168  1.00  0.00           O  
HETATM   22  H1  UNL     1       4.664   1.874  -0.476  1.00  0.00           H  
HETATM   23  H2  UNL     1       5.301  -0.715  -0.822  1.00  0.00           H  
HETATM   24  H3  UNL     1       4.826  -0.514   0.882  1.00  0.00           H  
HETATM   25  H4  UNL     1       3.233   0.472  -1.508  1.00  0.00           H  
HETATM   26  H5  UNL     1       1.149  -1.088  -1.645  1.00  0.00           H  
HETATM   27  H6  UNL     1       1.074  -3.018   0.461  1.00  0.00           H  
HETATM   28  H7  UNL     1       0.070  -1.313   1.027  1.00  0.00           H  
HETATM   29  H8  UNL     1      -1.511  -0.767   0.839  1.00  0.00           H  
HETATM   30  H9  UNL     1      -3.091   2.589  -0.126  1.00  0.00           H  
HETATM   31  H10 UNL     1      -3.687   2.011   1.438  1.00  0.00           H  
HETATM   32  H11 UNL     1      -4.620   1.238  -1.085  1.00  0.00           H  
HETATM   33  H12 UNL     1      -5.395   1.185   1.241  1.00  0.00           H  
HETATM   34  H13 UNL     1      -4.195  -1.000  -1.463  1.00  0.00           H  
HETATM   35  H14 UNL     1      -4.324  -1.710   0.790  1.00  0.00           H  
HETATM   36  H15 UNL     1      -2.179   0.655  -1.771  1.00  0.00           H  
HETATM   37  H16 UNL     1      -1.583  -1.192  -2.706  1.00  0.00           H  
HETATM   38  H17 UNL     1       1.034   0.822   1.940  1.00  0.00           H  
HETATM   39  H18 UNL     1       2.545  -1.625   1.852  1.00  0.00           H  
HETATM   40  H19 UNL     1       3.296   1.421   1.171  1.00  0.00           H  
HETATM   41  H20 UNL     1       2.372   2.593  -0.508  1.00  0.00           H  
CONECT    1    2   22
CONECT    2    3   23   24
CONECT    3    4   20   25
CONECT    4    5
CONECT    5    6    7   26
CONECT    6   27
CONECT    7    8   18   28
CONECT    8    9
CONECT    9   10   16   29
CONECT   10   11
CONECT   11   12   30   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

HMDB0029883
     RDKit          3D
Sambubiose
 41 42  0  0  0  0  0  0  0  0999 V2000
    5.3442    1.2429   -0.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7741   -0.0235   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3003    0.0155   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490   -1.2978   -0.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705   -1.3907   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540   -2.7586   -0.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112   -0.6388    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049    0.3048   -0.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545    0.1278    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753    1.1903    0.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1954    1.6439    0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567    0.7386   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2656    0.4312    0.6398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939   -0.5583   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624   -1.4105    0.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616   -0.2552   -1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882   -1.3375   -1.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6397    0.0859    1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188   -0.7589    2.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6031    0.8904    0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134    1.8426   -0.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    1.8740   -0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009   -0.7151   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8256   -0.5143    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330    0.4719   -1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493   -1.0881   -1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738   -3.0179    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696   -1.3132    1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105   -0.7671    0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0912    2.5890   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866    2.0107    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6198    1.2377   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3949    1.1850    1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1948   -1.0002   -1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3237   -1.7103    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791    0.6549   -1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5828   -1.1918   -2.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0340    0.8222    1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449   -1.6253    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963    1.4209    1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    2.5928   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  7 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20  3  1  0
 16  9  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  9 29  1  0
 11 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

Not Available

Chemical Formula

C₁₁H₂₀O₁₀

Average Molecular Weight

312.2705

Monoisotopic Molecular Weight

312.10564686

IUPAC Name

6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2,4,5-triol

Traditional Name

6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2,4,5-triol

CAS Registry Number

26388-68-1

SMILES

OCC1OC(O)C(OC2OCC(O)C(O)C2O)C(O)C1O

InChI Identifier

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

InChI Key

BUEBVQCTEJTADB-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
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Ingestion (HMDB: HMDB0029883)

Source

Endogenous

Endogenous (HMDB: HMDB0029883)

Plant

Plant (HMDB: HMDB0029883)

Exogenous

Food

Food (HMDB: HMDB0029883)

Fruit

Berry

Black elderberry (FooDB: FOOD00166)

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0029883)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	202 - 203 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	631 g/L	ALOGPS
logP	-3	ALOGPS
logP	-4.1	ChemAxon
logS	0.31	ALOGPS
pKa (Strongest Acidic)	11.27	ChemAxon
pKa (Strongest Basic)	-3	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	28.79 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]+	169.974	31661259
DarkChem	[M-H]-	164.634	31661259
DeepCCS	[M+H]+	166.268	30932474
DeepCCS	[M-H]-	163.91	30932474
DeepCCS	[M-2H]-	196.796	30932474
DeepCCS	[M+Na]+	172.361	30932474
AllCCS	[M+H]+	172.3	32859911
AllCCS	[M+H-H2O]+	169.0	32859911
AllCCS	[M+NH4]+	175.2	32859911
AllCCS	[M+Na]+	176.1	32859911
AllCCS	[M-H]-	168.7	32859911
AllCCS	[M+Na-2H]-	168.3	32859911
AllCCS	[M+HCOO]-	168.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sambubiose	OCC1OC(O)C(OC2OCC(O)C(O)C2O)C(O)C1O	3700.8	Standard polar	33892256
Sambubiose	OCC1OC(O)C(OC2OCC(O)C(O)C2O)C(O)C1O	3184.6	Standard non polar	33892256
Sambubiose	OCC1OC(O)C(OC2OCC(O)C(O)C2O)C(O)C1O	2594.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sambubiose,1TMS,isomer #1	C[Si](C)(C)OCC1OC(O)C(OC2OCC(O)C(O)C2O)C(O)C1O	2845.2	Semi standard non polar	33892256
Sambubiose,1TMS,isomer #2	C[Si](C)(C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O	2828.5	Semi standard non polar	33892256
Sambubiose,1TMS,isomer #3	C[Si](C)(C)OC1COC(OC2C(O)OC(CO)C(O)C2O)C(O)C1O	2865.0	Semi standard non polar	33892256
Sambubiose,1TMS,isomer #4	C[Si](C)(C)OC1C(O)COC(OC2C(O)OC(CO)C(O)C2O)C1O	2816.2	Semi standard non polar	33892256
Sambubiose,1TMS,isomer #5	C[Si](C)(C)OC1C(OC2C(O)OC(CO)C(O)C2O)OCC(O)C1O	2832.0	Semi standard non polar	33892256
Sambubiose,1TMS,isomer #6	C[Si](C)(C)OC1C(O)C(CO)OC(O)C1OC1OCC(O)C(O)C1O	2841.9	Semi standard non polar	33892256
Sambubiose,1TMS,isomer #7	C[Si](C)(C)OC1C(CO)OC(O)C(OC2OCC(O)C(O)C2O)C1O	2839.8	Semi standard non polar	33892256
Sambubiose,2TMS,isomer #1	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC2OCC(O)C(O)C2O)C(O)C1O	2806.8	Semi standard non polar	33892256
Sambubiose,2TMS,isomer #10	C[Si](C)(C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O[Si](C)(C)C)C1O	2768.9	Semi standard non polar	33892256
Sambubiose,2TMS,isomer #11	C[Si](C)(C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O[Si](C)(C)C	2793.8	Semi standard non polar	33892256
Sambubiose,2TMS,isomer #12	C[Si](C)(C)OC1COC(OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C1O	2792.2	Semi standard non polar	33892256
Sambubiose,2TMS,isomer #13	C[Si](C)(C)OC1COC(OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C1O	2802.7	Semi standard non polar	33892256
Sambubiose,2TMS,isomer #14	C[Si](C)(C)OC1COC(OC2C(O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C1O	2787.6	Semi standard non polar	33892256
Sambubiose,2TMS,isomer #15	C[Si](C)(C)OC1COC(OC2C(O)OC(CO)C(O)C2O)C(O)C1O[Si](C)(C)C	2811.3	Semi standard non polar	33892256
Sambubiose,2TMS,isomer #16	C[Si](C)(C)OC1C(O)COC(OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O)C1O	2755.6	Semi standard non polar	33892256
Sambubiose,2TMS,isomer #17	C[Si](C)(C)OC1C(O)COC(OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C)C1O	2760.8	Semi standard non polar	33892256
Sambubiose,2TMS,isomer #18	C[Si](C)(C)OC1C(O)COC(OC2C(O)OC(CO)C(O)C2O)C1O[Si](C)(C)C	2786.4	Semi standard non polar	33892256
Sambubiose,2TMS,isomer #19	C[Si](C)(C)OC1C(CO)OC(O)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C1O	2776.3	Semi standard non polar	33892256
Sambubiose,2TMS,isomer #2	C[Si](C)(C)OCC1OC(O)C(OC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C1O	2811.9	Semi standard non polar	33892256
Sambubiose,2TMS,isomer #20	C[Si](C)(C)OC1C(OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C)OCC(O)C1O	2781.5	Semi standard non polar	33892256
Sambubiose,2TMS,isomer #21	C[Si](C)(C)OC1C(CO)OC(O)C(OC2OCC(O)C(O)C2O)C1O[Si](C)(C)C	2801.2	Semi standard non polar	33892256
Sambubiose,2TMS,isomer #3	C[Si](C)(C)OCC1OC(O)C(OC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C1O	2779.6	Semi standard non polar	33892256
Sambubiose,2TMS,isomer #4	C[Si](C)(C)OCC1OC(O)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C1O	2802.0	Semi standard non polar	33892256
Sambubiose,2TMS,isomer #5	C[Si](C)(C)OCC1OC(O)C(OC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C1O	2803.6	Semi standard non polar	33892256
Sambubiose,2TMS,isomer #6	C[Si](C)(C)OCC1OC(O)C(OC2OCC(O)C(O)C2O)C(O)C1O[Si](C)(C)C	2808.5	Semi standard non polar	33892256
Sambubiose,2TMS,isomer #7	C[Si](C)(C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OCC(O)C(O)C1O	2795.4	Semi standard non polar	33892256
Sambubiose,2TMS,isomer #8	C[Si](C)(C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OCC(O)C(O)C1O	2792.8	Semi standard non polar	33892256
Sambubiose,2TMS,isomer #9	C[Si](C)(C)OC1COC(OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O)C(O)C1O	2813.5	Semi standard non polar	33892256
Sambubiose,3TMS,isomer #1	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C1O	2800.9	Semi standard non polar	33892256
Sambubiose,3TMS,isomer #10	C[Si](C)(C)OCC1OC(O)C(OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	2756.7	Semi standard non polar	33892256
Sambubiose,3TMS,isomer #11	C[Si](C)(C)OCC1OC(O)C(OC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	2752.6	Semi standard non polar	33892256
Sambubiose,3TMS,isomer #12	C[Si](C)(C)OCC1OC(O)C(OC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	2770.4	Semi standard non polar	33892256
Sambubiose,3TMS,isomer #13	C[Si](C)(C)OCC1OC(O)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2779.6	Semi standard non polar	33892256
Sambubiose,3TMS,isomer #14	C[Si](C)(C)OCC1OC(O)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2794.7	Semi standard non polar	33892256
Sambubiose,3TMS,isomer #15	C[Si](C)(C)OCC1OC(O)C(OC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2815.8	Semi standard non polar	33892256
Sambubiose,3TMS,isomer #16	C[Si](C)(C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OCC(O)C(O)C1O	2818.0	Semi standard non polar	33892256
Sambubiose,3TMS,isomer #17	C[Si](C)(C)OC1COC(OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C1O	2794.1	Semi standard non polar	33892256
Sambubiose,3TMS,isomer #18	C[Si](C)(C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OCC(O)C(O[Si](C)(C)C)C1O	2778.8	Semi standard non polar	33892256
Sambubiose,3TMS,isomer #19	C[Si](C)(C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OCC(O)C(O)C1O[Si](C)(C)C	2799.8	Semi standard non polar	33892256
Sambubiose,3TMS,isomer #2	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C1O	2771.8	Semi standard non polar	33892256
Sambubiose,3TMS,isomer #20	C[Si](C)(C)OC1COC(OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C1O	2792.7	Semi standard non polar	33892256
Sambubiose,3TMS,isomer #21	C[Si](C)(C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OCC(O)C(O[Si](C)(C)C)C1O	2770.6	Semi standard non polar	33892256
Sambubiose,3TMS,isomer #22	C[Si](C)(C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OCC(O)C(O)C1O[Si](C)(C)C	2796.6	Semi standard non polar	33892256
Sambubiose,3TMS,isomer #23	C[Si](C)(C)OC1COC(OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C1O	2788.5	Semi standard non polar	33892256
Sambubiose,3TMS,isomer #24	C[Si](C)(C)OC1COC(OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O)C(O)C1O[Si](C)(C)C	2818.3	Semi standard non polar	33892256
Sambubiose,3TMS,isomer #25	C[Si](C)(C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2777.0	Semi standard non polar	33892256
Sambubiose,3TMS,isomer #26	C[Si](C)(C)OC1COC(OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	2801.4	Semi standard non polar	33892256
Sambubiose,3TMS,isomer #27	C[Si](C)(C)OC1COC(OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	2773.1	Semi standard non polar	33892256
Sambubiose,3TMS,isomer #28	C[Si](C)(C)OC1COC(OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	2795.8	Semi standard non polar	33892256
Sambubiose,3TMS,isomer #29	C[Si](C)(C)OC1COC(OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2774.6	Semi standard non polar	33892256
Sambubiose,3TMS,isomer #3	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C1O	2805.1	Semi standard non polar	33892256
Sambubiose,3TMS,isomer #30	C[Si](C)(C)OC1COC(OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2799.2	Semi standard non polar	33892256
Sambubiose,3TMS,isomer #31	C[Si](C)(C)OC1COC(OC2C(O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2815.0	Semi standard non polar	33892256
Sambubiose,3TMS,isomer #32	C[Si](C)(C)OC1C(O)COC(OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	2780.3	Semi standard non polar	33892256
Sambubiose,3TMS,isomer #33	C[Si](C)(C)OC1C(CO)OC(O)C(OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	2776.6	Semi standard non polar	33892256
Sambubiose,3TMS,isomer #34	C[Si](C)(C)OC1C(O)COC(OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	2765.6	Semi standard non polar	33892256
Sambubiose,3TMS,isomer #35	C[Si](C)(C)OC1C(OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OCC(O)C1O	2808.0	Semi standard non polar	33892256
Sambubiose,3TMS,isomer #4	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C1O	2778.4	Semi standard non polar	33892256
Sambubiose,3TMS,isomer #5	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC2OCC(O)C(O)C2O)C(O)C1O[Si](C)(C)C	2800.0	Semi standard non polar	33892256
Sambubiose,3TMS,isomer #6	C[Si](C)(C)OCC1OC(O)C(OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	2805.2	Semi standard non polar	33892256
Sambubiose,3TMS,isomer #7	C[Si](C)(C)OCC1OC(O)C(OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O	2779.5	Semi standard non polar	33892256
Sambubiose,3TMS,isomer #8	C[Si](C)(C)OCC1OC(O)C(OC2OCC(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O	2781.9	Semi standard non polar	33892256
Sambubiose,3TMS,isomer #9	C[Si](C)(C)OCC1OC(O)C(OC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C	2791.6	Semi standard non polar	33892256
Sambubiose,4TMS,isomer #1	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	2674.1	Semi standard non polar	33892256
Sambubiose,4TMS,isomer #10	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2627.7	Semi standard non polar	33892256
Sambubiose,4TMS,isomer #11	C[Si](C)(C)OCC1OC(O)C(OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	2661.0	Semi standard non polar	33892256
Sambubiose,4TMS,isomer #12	C[Si](C)(C)OCC1OC(O)C(OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	2647.4	Semi standard non polar	33892256
Sambubiose,4TMS,isomer #13	C[Si](C)(C)OCC1OC(O)C(OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	2653.9	Semi standard non polar	33892256
Sambubiose,4TMS,isomer #14	C[Si](C)(C)OCC1OC(O)C(OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2636.1	Semi standard non polar	33892256
Sambubiose,4TMS,isomer #15	C[Si](C)(C)OCC1OC(O)C(OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2630.3	Semi standard non polar	33892256
Sambubiose,4TMS,isomer #16	C[Si](C)(C)OCC1OC(O)C(OC2OCC(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2677.2	Semi standard non polar	33892256
Sambubiose,4TMS,isomer #17	C[Si](C)(C)OCC1OC(O)C(OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2618.0	Semi standard non polar	33892256
Sambubiose,4TMS,isomer #18	C[Si](C)(C)OCC1OC(O)C(OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2613.3	Semi standard non polar	33892256
Sambubiose,4TMS,isomer #19	C[Si](C)(C)OCC1OC(O)C(OC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2633.7	Semi standard non polar	33892256
Sambubiose,4TMS,isomer #2	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O	2641.2	Semi standard non polar	33892256
Sambubiose,4TMS,isomer #20	C[Si](C)(C)OCC1OC(O)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2664.0	Semi standard non polar	33892256
Sambubiose,4TMS,isomer #21	C[Si](C)(C)OC1COC(OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	2673.4	Semi standard non polar	33892256
Sambubiose,4TMS,isomer #22	C[Si](C)(C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OCC(O)C(O[Si](C)(C)C)C1O	2642.0	Semi standard non polar	33892256
Sambubiose,4TMS,isomer #23	C[Si](C)(C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OCC(O)C(O)C1O[Si](C)(C)C	2673.5	Semi standard non polar	33892256
Sambubiose,4TMS,isomer #24	C[Si](C)(C)OC1COC(OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	2659.8	Semi standard non polar	33892256
Sambubiose,4TMS,isomer #25	C[Si](C)(C)OC1COC(OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	2706.9	Semi standard non polar	33892256
Sambubiose,4TMS,isomer #26	C[Si](C)(C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OCC(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2652.3	Semi standard non polar	33892256
Sambubiose,4TMS,isomer #27	C[Si](C)(C)OC1COC(OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2639.1	Semi standard non polar	33892256
Sambubiose,4TMS,isomer #28	C[Si](C)(C)OC1COC(OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2678.7	Semi standard non polar	33892256
Sambubiose,4TMS,isomer #29	C[Si](C)(C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OCC(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2627.5	Semi standard non polar	33892256
Sambubiose,4TMS,isomer #3	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC2OCC(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O	2630.6	Semi standard non polar	33892256
Sambubiose,4TMS,isomer #30	C[Si](C)(C)OC1COC(OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2710.6	Semi standard non polar	33892256
Sambubiose,4TMS,isomer #31	C[Si](C)(C)OC1COC(OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2645.0	Semi standard non polar	33892256
Sambubiose,4TMS,isomer #32	C[Si](C)(C)OC1COC(OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2707.2	Semi standard non polar	33892256
Sambubiose,4TMS,isomer #33	C[Si](C)(C)OC1COC(OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2707.7	Semi standard non polar	33892256
Sambubiose,4TMS,isomer #34	C[Si](C)(C)OC1COC(OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2688.4	Semi standard non polar	33892256
Sambubiose,4TMS,isomer #35	C[Si](C)(C)OC1C(O)COC(OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	2643.8	Semi standard non polar	33892256
Sambubiose,4TMS,isomer #4	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C	2649.4	Semi standard non polar	33892256
Sambubiose,4TMS,isomer #5	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	2622.7	Semi standard non polar	33892256
Sambubiose,4TMS,isomer #6	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	2594.5	Semi standard non polar	33892256
Sambubiose,4TMS,isomer #7	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	2609.8	Semi standard non polar	33892256
Sambubiose,4TMS,isomer #8	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2616.3	Semi standard non polar	33892256
Sambubiose,4TMS,isomer #9	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2636.4	Semi standard non polar	33892256
Sambubiose,5TMS,isomer #1	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	2574.5	Semi standard non polar	33892256
Sambubiose,5TMS,isomer #10	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2539.8	Semi standard non polar	33892256
Sambubiose,5TMS,isomer #11	C[Si](C)(C)OCC1OC(O)C(OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2570.9	Semi standard non polar	33892256
Sambubiose,5TMS,isomer #12	C[Si](C)(C)OCC1OC(O)C(OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2556.4	Semi standard non polar	33892256
Sambubiose,5TMS,isomer #13	C[Si](C)(C)OCC1OC(O)C(OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2569.0	Semi standard non polar	33892256
Sambubiose,5TMS,isomer #14	C[Si](C)(C)OCC1OC(O)C(OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2560.7	Semi standard non polar	33892256
Sambubiose,5TMS,isomer #15	C[Si](C)(C)OCC1OC(O)C(OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2542.8	Semi standard non polar	33892256
Sambubiose,5TMS,isomer #16	C[Si](C)(C)OC1COC(OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2527.5	Semi standard non polar	33892256
Sambubiose,5TMS,isomer #17	C[Si](C)(C)OC1COC(OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2547.5	Semi standard non polar	33892256
Sambubiose,5TMS,isomer #18	C[Si](C)(C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OCC(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2512.1	Semi standard non polar	33892256
Sambubiose,5TMS,isomer #19	C[Si](C)(C)OC1COC(OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2584.2	Semi standard non polar	33892256
Sambubiose,5TMS,isomer #2	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	2545.9	Semi standard non polar	33892256
Sambubiose,5TMS,isomer #20	C[Si](C)(C)OC1COC(OC2C(O[Si](C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2564.2	Semi standard non polar	33892256
Sambubiose,5TMS,isomer #21	C[Si](C)(C)OC1COC(OC2C(O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2580.8	Semi standard non polar	33892256
Sambubiose,5TMS,isomer #3	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	2539.8	Semi standard non polar	33892256
Sambubiose,5TMS,isomer #4	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2528.3	Semi standard non polar	33892256
Sambubiose,5TMS,isomer #5	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2525.3	Semi standard non polar	33892256
Sambubiose,5TMS,isomer #6	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC2OCC(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2551.3	Semi standard non polar	33892256
Sambubiose,5TMS,isomer #7	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2508.0	Semi standard non polar	33892256
Sambubiose,5TMS,isomer #8	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2506.9	Semi standard non polar	33892256
Sambubiose,5TMS,isomer #9	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2499.9	Semi standard non polar	33892256
Sambubiose,6TMS,isomer #1	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2474.1	Semi standard non polar	33892256
Sambubiose,6TMS,isomer #2	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2468.6	Semi standard non polar	33892256
Sambubiose,6TMS,isomer #3	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2463.6	Semi standard non polar	33892256
Sambubiose,6TMS,isomer #4	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2431.2	Semi standard non polar	33892256
Sambubiose,6TMS,isomer #5	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2424.2	Semi standard non polar	33892256
Sambubiose,6TMS,isomer #6	C[Si](C)(C)OCC1OC(O)C(OC2OCC(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	2495.4	Semi standard non polar	33892256
Sambubiose,6TMS,isomer #7	C[Si](C)(C)OC1COC(OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2456.5	Semi standard non polar	33892256
Sambubiose,7TMS,isomer #1	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC2OCC(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	2420.8	Semi standard non polar	33892256
Sambubiose,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC2OCC(O)C(O)C2O)C(O)C1O	3091.7	Semi standard non polar	33892256
Sambubiose,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O	3062.7	Semi standard non polar	33892256
Sambubiose,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1COC(OC2C(O)OC(CO)C(O)C2O)C(O)C1O	3097.1	Semi standard non polar	33892256
Sambubiose,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)COC(OC2C(O)OC(CO)C(O)C2O)C1O	3078.0	Semi standard non polar	33892256
Sambubiose,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2C(O)OC(CO)C(O)C2O)OCC(O)C1O	3077.6	Semi standard non polar	33892256
Sambubiose,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(O)C1OC1OCC(O)C(O)C1O	3079.6	Semi standard non polar	33892256
Sambubiose,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CO)OC(O)C(OC2OCC(O)C(O)C2O)C1O	3079.5	Semi standard non polar	33892256
Sambubiose,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OCC(O)C(O)C2O)C(O)C1O	3223.4	Semi standard non polar	33892256
Sambubiose,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O	3244.6	Semi standard non polar	33892256
Sambubiose,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O[Si](C)(C)C(C)(C)C	3243.6	Semi standard non polar	33892256
Sambubiose,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1COC(OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	3273.1	Semi standard non polar	33892256
Sambubiose,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1COC(OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3276.3	Semi standard non polar	33892256
Sambubiose,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1COC(OC2C(O)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3251.5	Semi standard non polar	33892256
Sambubiose,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1COC(OC2C(O)OC(CO)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3272.5	Semi standard non polar	33892256
Sambubiose,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(O)COC(OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	3252.3	Semi standard non polar	33892256
Sambubiose,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(O)COC(OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	3254.9	Semi standard non polar	33892256
Sambubiose,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C(O)COC(OC2C(O)OC(CO)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	3248.4	Semi standard non polar	33892256
Sambubiose,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(CO)OC(O)C(OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	3244.4	Semi standard non polar	33892256
Sambubiose,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O	3268.1	Semi standard non polar	33892256
Sambubiose,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)OCC(O)C1O	3244.8	Semi standard non polar	33892256
Sambubiose,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(CO)OC(O)C(OC2OCC(O)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	3253.2	Semi standard non polar	33892256
Sambubiose,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	3244.8	Semi standard non polar	33892256
Sambubiose,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3242.6	Semi standard non polar	33892256
Sambubiose,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC2OCC(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3240.2	Semi standard non polar	33892256
Sambubiose,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC2OCC(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3249.5	Semi standard non polar	33892256
Sambubiose,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OCC(O)C(O)C1O	3245.8	Semi standard non polar	33892256
Sambubiose,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OCC(O)C(O)C1O	3242.0	Semi standard non polar	33892256
Sambubiose,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1COC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O)C(O)C1O	3269.6	Semi standard non polar	33892256
Sambubiose,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O	3401.0	Semi standard non polar	33892256
Sambubiose,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3389.8	Semi standard non polar	33892256
Sambubiose,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3402.6	Semi standard non polar	33892256
Sambubiose,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3403.6	Semi standard non polar	33892256
Sambubiose,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3382.8	Semi standard non polar	33892256
Sambubiose,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3386.2	Semi standard non polar	33892256
Sambubiose,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC2OCC(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3399.1	Semi standard non polar	33892256
Sambubiose,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OC1OCC(O)C(O)C1O	3382.0	Semi standard non polar	33892256
Sambubiose,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1COC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	3409.6	Semi standard non polar	33892256
Sambubiose,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O	3398.6	Semi standard non polar	33892256
Sambubiose,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OCC(O)C(O)C1O[Si](C)(C)C(C)(C)C	3376.4	Semi standard non polar	33892256
Sambubiose,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	3387.8	Semi standard non polar	33892256
Sambubiose,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1COC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3415.3	Semi standard non polar	33892256
Sambubiose,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O	3402.2	Semi standard non polar	33892256
Sambubiose,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OCC(O)C(O)C1O[Si](C)(C)C(C)(C)C	3379.8	Semi standard non polar	33892256
Sambubiose,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1COC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3400.4	Semi standard non polar	33892256
Sambubiose,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1COC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3408.2	Semi standard non polar	33892256
Sambubiose,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3387.3	Semi standard non polar	33892256
Sambubiose,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1COC(OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3404.8	Semi standard non polar	33892256
Sambubiose,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1COC(OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3401.4	Semi standard non polar	33892256
Sambubiose,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1COC(OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3412.2	Semi standard non polar	33892256
Sambubiose,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1COC(OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3407.5	Semi standard non polar	33892256
Sambubiose,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3369.7	Semi standard non polar	33892256
Sambubiose,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1COC(OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3419.1	Semi standard non polar	33892256
Sambubiose,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1COC(OC2C(O)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3416.3	Semi standard non polar	33892256
Sambubiose,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1C(O)COC(OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O	3391.3	Semi standard non polar	33892256
Sambubiose,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1C(CO)OC(O)C(OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O	3391.0	Semi standard non polar	33892256
Sambubiose,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1C(O)COC(OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3393.4	Semi standard non polar	33892256
Sambubiose,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1C(OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OCC(O)C1O	3369.4	Semi standard non polar	33892256
Sambubiose,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OCC(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3388.9	Semi standard non polar	33892256
Sambubiose,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OCC(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3379.0	Semi standard non polar	33892256
Sambubiose,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	3408.1	Semi standard non polar	33892256
Sambubiose,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3394.9	Semi standard non polar	33892256
Sambubiose,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3420.0	Semi standard non polar	33892256
Sambubiose,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3418.4	Semi standard non polar	33892256
Sambubiose,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	3530.2	Semi standard non polar	33892256
Sambubiose,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OCC(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3526.7	Semi standard non polar	33892256
Sambubiose,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC2OCC(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	3535.2	Semi standard non polar	33892256
Sambubiose,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC2OCC(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	3573.1	Semi standard non polar	33892256
Sambubiose,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC2OCC(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	3559.2	Semi standard non polar	33892256
Sambubiose,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC2OCC(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	3565.8	Semi standard non polar	33892256
Sambubiose,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC2OCC(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	3560.7	Semi standard non polar	33892256
Sambubiose,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC2OCC(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	3554.5	Semi standard non polar	33892256
Sambubiose,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC2OCC(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	3556.2	Semi standard non polar	33892256
Sambubiose,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC2OCC(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	3553.8	Semi standard non polar	33892256
Sambubiose,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC2OCC(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	3554.1	Semi standard non polar	33892256
Sambubiose,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3527.6	Semi standard non polar	33892256
Sambubiose,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC2OCC(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	3532.0	Semi standard non polar	33892256
Sambubiose,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1COC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3518.1	Semi standard non polar	33892256
Sambubiose,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OC1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O	3522.9	Semi standard non polar	33892256
Sambubiose,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OC1OCC(O)C(O)C1O[Si](C)(C)C(C)(C)C	3502.1	Semi standard non polar	33892256
Sambubiose,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1COC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3544.7	Semi standard non polar	33892256
Sambubiose,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1COC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3549.4	Semi standard non polar	33892256
Sambubiose,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3535.5	Semi standard non polar	33892256
Sambubiose,4TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1COC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3557.4	Semi standard non polar	33892256
Sambubiose,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1COC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3565.7	Semi standard non polar	33892256
Sambubiose,4TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3553.9	Semi standard non polar	33892256
Sambubiose,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3551.6	Semi standard non polar	33892256
Sambubiose,4TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1COC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3542.5	Semi standard non polar	33892256
Sambubiose,4TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1COC(OC2C(O)OC(CO)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	3543.0	Semi standard non polar	33892256
Sambubiose,4TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1COC(OC2C(O)OC(CO)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	3542.3	Semi standard non polar	33892256
Sambubiose,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1COC(OC2C(O)OC(CO)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	3544.8	Semi standard non polar	33892256
Sambubiose,4TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1COC(OC2C(O)OC(CO)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	3557.7	Semi standard non polar	33892256
Sambubiose,4TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1C(O)COC(OC2C(O)OC(CO)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	3531.4	Semi standard non polar	33892256
Sambubiose,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3525.7	Semi standard non polar	33892256
Sambubiose,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3519.6	Semi standard non polar	33892256
Sambubiose,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3548.1	Semi standard non polar	33892256
Sambubiose,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3524.7	Semi standard non polar	33892256
Sambubiose,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3523.2	Semi standard non polar	33892256
Sambubiose,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3504.9	Semi standard non polar	33892256
Sambubiose,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OCC(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	3646.7	Semi standard non polar	33892256
Sambubiose,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OCC(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	3653.1	Semi standard non polar	33892256
Sambubiose,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC2OCC(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	3680.0	Semi standard non polar	33892256
Sambubiose,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC2OCC(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	3685.1	Semi standard non polar	33892256
Sambubiose,5TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC2OCC(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	3690.4	Semi standard non polar	33892256
Sambubiose,5TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC2OCC(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	3694.9	Semi standard non polar	33892256
Sambubiose,5TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC2OCC(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	3683.2	Semi standard non polar	33892256
Sambubiose,5TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1COC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)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	3628.1	Semi standard non polar	33892256
Sambubiose,5TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1COC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)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	3632.3	Semi standard non polar	33892256
Sambubiose,5TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OC1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3619.7	Semi standard non polar	33892256
Sambubiose,5TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1COC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)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	3643.9	Semi standard non polar	33892256
Sambubiose,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OCC(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	3679.9	Semi standard non polar	33892256
Sambubiose,5TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1COC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)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	3652.8	Semi standard non polar	33892256
Sambubiose,5TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1COC(OC2C(O)OC(CO)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	3648.2	Semi standard non polar	33892256
Sambubiose,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OCC(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	3660.5	Semi standard non polar	33892256
Sambubiose,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OCC(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	3677.2	Semi standard non polar	33892256
Sambubiose,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OCC(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	3669.1	Semi standard non polar	33892256
Sambubiose,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OCC(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	3666.6	Semi standard non polar	33892256
Sambubiose,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OCC(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	3670.1	Semi standard non polar	33892256
Sambubiose,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OCC(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	3653.2	Semi standard non polar	33892256
Sambubiose,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC2OCC(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	3661.0	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 - Sambubiose GC-MS (Non-derivatized) - 70eV, Positive	splash10-00e9-3490000000-880c2c68ab8e316c86a2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sambubiose GC-MS (5 TMS) - 70eV, Positive	splash10-0a4i-2411029000-ed652dc2b435ac2a349e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sambubiose GC-MS (TBDMS_3_35) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sambubiose GC-MS (TBDMS_4_31) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sambubiose GC-MS (TBDMS_4_35) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sambubiose GC-MS (TBDMS_5_16) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sambubiose GC-MS (TBDMS_5_18) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sambubiose GC-MS (TBDMS_5_21) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sambubiose GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sambubiose GC-MS ("Sambubiose,3TBDMS,#35" 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 - Sambubiose 10V, Positive-QTOF	splash10-03e9-0932000000-9c99c63a51ba6dcd9eb7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambubiose 20V, Positive-QTOF	splash10-03e9-0900000000-2be5d828683f57adaa75	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambubiose 40V, Positive-QTOF	splash10-03l0-4900000000-b3ed22dbb1fae3750014	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambubiose 10V, Negative-QTOF	splash10-03di-3943000000-1d752d82fcaeb4eb0667	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambubiose 20V, Negative-QTOF	splash10-01sj-2910000000-07a5b80fed325869c4be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambubiose 40V, Negative-QTOF	splash10-0006-9500000000-e47d28a91f30e536ef1c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambubiose 10V, Negative-QTOF	splash10-03di-0429000000-59f7f309b8b35b986130	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambubiose 20V, Negative-QTOF	splash10-0bvr-9821000000-4a9e136e603ce27de8cc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambubiose 40V, Negative-QTOF	splash10-052f-9300000000-72c1aa6fc03b59a688ae	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambubiose 10V, Positive-QTOF	splash10-01r2-0194000000-9a1239c65f6861e50e0b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambubiose 20V, Positive-QTOF	splash10-03e9-3900000000-44549439989fb3016bf8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sambubiose 40V, Positive-QTOF	splash10-00kg-9300000000-fde4943c43ed1f7fe6fc	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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

FDB001118

KNApSAcK ID

C00057298

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sambubiose

METLIN ID

Not Available

PubChem Compound

21924842

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 Sambubiose (HMDB0029883)

MOL for HMDB0029883 (Sambubiose)

3D MOL for HMDB0029883 (Sambubiose)

3D SDF for HMDB0029883 (Sambubiose)

3D-SDF for HMDB0029883 (Sambubiose)

PDB for HMDB0029883 (Sambubiose)

3D PDB for HMDB0029883 (Sambubiose)

SMILES for HMDB0029883 (Sambubiose)

INCHI for HMDB0029883 (Sambubiose)

Structure for HMDB0029883 (Sambubiose)

3D Structure for HMDB0029883 (Sambubiose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra