Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:42:43 UTC

Update Date

2021-09-26 23:18:07 UTC

HMDB ID

HMDB0260164

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione

Description

5-(1,2-dihydroxyethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolane-2,4-dione belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review very few articles have been published on 5-(1,2-dihydroxyethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolane-2,4-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). (5r)-5-[(1s)-1,2-dihydroxyethyl]-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0260164
     RDKit          3D
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydr...
 41 42  0  0  0  0  0  0  0  0999 V2000
    2.3349    1.7563    1.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    0.6116    0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -0.2457    1.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5133   -1.2026    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6471   -0.8471   -0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8237   -0.8538   -0.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378    0.5733   -1.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2814    0.6577   -2.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868   -1.0954   -0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827   -1.7457   -1.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410   -0.0682    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548   -0.6506    0.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167   -0.2616    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527    0.3275    1.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7731    0.8706    1.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889    2.1611    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704    2.6559    0.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7171   -0.0539    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7713    0.6527    0.1109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385   -0.8168   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8794   -1.8902   -0.8085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788   -1.4278    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1800   -2.1256    1.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469   -2.1908    0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497   -1.5542   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4749   -1.5203   -0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4144    1.3008   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2885    0.7902   -2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9249    1.5771   -2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9607    0.6139   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878    0.4597   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2539    1.1381    2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502    1.9667   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0406    2.9134    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397    3.6175    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1200   -0.8089    1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4762    0.7295    0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254   -0.1954   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975   -2.2090   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443   -2.0729   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051   -1.5368    2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11  2  1  0
 22 13  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
 11 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
M  END


  Mrv1652309122101432D          

 23 24  0  0  0  0            999 V2000
    0.6078    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177    0.9459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -0.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    0.9459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -0.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -1.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124   -2.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1836   -0.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    3.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    1.1759    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
  5 20  1  0  0  0  0
  4 21  1  0  0  0  0
  3 22  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260164

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(O)C1OC(=O)C(OC2OC(CO)C(O)C(O)C2O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O11/c13-1-3(15)9-8(19)10(11(20)22-9)23-12-7(18)6(17)5(16)4(2-14)21-12/h3-7,9-10,12-18H,1-2H2

> <INCHI_KEY>
LSMAUOJGZPNABT-UHFFFAOYSA-N

> <FORMULA>
C12H18O11

> <MOLECULAR_WEIGHT>
338.265

> <EXACT_MASS>
338.0849114

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.036907214510443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(1,2-dihydroxyethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolane-2,4-dione

> <ALOGPS_LOGP>
-2.08

> <JCHEM_LOGP>
-3.7487434396666663

> <ALOGPS_LOGS>
-0.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.133428519096856

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.586205690969905

> <JCHEM_PKA_STRONGEST_BASIC>
-2.980489083243109

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
66.5005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(1,2-dihydroxyethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolane-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260164
     RDKit          3D
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydr...
 41 42  0  0  0  0  0  0  0  0999 V2000
    2.3349    1.7563    1.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    0.6116    0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -0.2457    1.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5133   -1.2026    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6471   -0.8471   -0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8237   -0.8538   -0.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378    0.5733   -1.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2814    0.6577   -2.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868   -1.0954   -0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827   -1.7457   -1.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410   -0.0682    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548   -0.6506    0.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167   -0.2616    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527    0.3275    1.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7731    0.8706    1.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889    2.1611    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704    2.6559    0.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7171   -0.0539    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7713    0.6527    0.1109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385   -0.8168   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8794   -1.8902   -0.8085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788   -1.4278    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1800   -2.1256    1.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469   -2.1908    0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497   -1.5542   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4749   -1.5203   -0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4144    1.3008   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2885    0.7902   -2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9249    1.5771   -2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9607    0.6139   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878    0.4597   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2539    1.1381    2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502    1.9667   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0406    2.9134    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397    3.6175    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1200   -0.8089    1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4762    0.7295    0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254   -0.1954   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975   -2.2090   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443   -2.0729   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051   -1.5368    2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11  2  1  0
 22 13  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
 11 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       1.134   3.735   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.468   4.505   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.468   6.045   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.802   6.815   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.136   6.045   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.136   4.505   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.802   3.735   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       6.469   3.735   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.469   2.195   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.715   1.290   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.180   1.766   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.239  -0.175   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.699  -0.175   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.223   1.290   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.759   1.766   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.144  -1.421   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.518  -2.828   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.423  -4.073   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       9.676  -1.260   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.469   6.815   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.802   8.355   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.134   6.815   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.134   2.195   0.000  0.00  0.00           O+0
CONECT    1    2   23                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4   22                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6   20                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16   12   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16                                                            
CONECT   20    5                                                            
CONECT   21    4                                                            
CONECT   22    3                                                            
CONECT   23    1                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0260164
HETATM    1  O1  UNL     1       2.335   1.756   1.511  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.386   0.612   0.997  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.458  -0.246   1.135  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.513  -1.203   0.104  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.647  -0.847  -0.847  1.00  0.00           C  
HETATM    6  O3  UNL     1       5.824  -0.854  -0.107  1.00  0.00           O  
HETATM    7  C4  UNL     1       4.438   0.573  -1.339  1.00  0.00           C  
HETATM    8  O4  UNL     1       3.281   0.658  -2.086  1.00  0.00           O  
HETATM    9  C5  UNL     1       2.187  -1.095  -0.528  1.00  0.00           C  
HETATM   10  O5  UNL     1       1.783  -1.746  -1.489  1.00  0.00           O  
HETATM   11  C6  UNL     1       1.341  -0.068   0.149  1.00  0.00           C  
HETATM   12  O6  UNL     1       0.355  -0.651   0.934  1.00  0.00           O  
HETATM   13  C7  UNL     1      -0.917  -0.262   0.609  1.00  0.00           C  
HETATM   14  O7  UNL     1      -1.553   0.327   1.663  1.00  0.00           O  
HETATM   15  C8  UNL     1      -2.773   0.871   1.392  1.00  0.00           C  
HETATM   16  C9  UNL     1      -2.689   2.161   0.594  1.00  0.00           C  
HETATM   17  O8  UNL     1      -3.970   2.656   0.356  1.00  0.00           O  
HETATM   18  C10 UNL     1      -3.717  -0.054   0.671  1.00  0.00           C  
HETATM   19  O9  UNL     1      -4.771   0.653   0.111  1.00  0.00           O  
HETATM   20  C11 UNL     1      -3.039  -0.817  -0.444  1.00  0.00           C  
HETATM   21  O10 UNL     1      -3.879  -1.890  -0.809  1.00  0.00           O  
HETATM   22  C12 UNL     1      -1.779  -1.428   0.136  1.00  0.00           C  
HETATM   23  O11 UNL     1      -2.180  -2.126   1.290  1.00  0.00           O  
HETATM   24  H1  UNL     1       3.647  -2.191   0.554  1.00  0.00           H  
HETATM   25  H2  UNL     1       4.750  -1.554  -1.667  1.00  0.00           H  
HETATM   26  H3  UNL     1       6.475  -1.520  -0.447  1.00  0.00           H  
HETATM   27  H4  UNL     1       4.414   1.301  -0.527  1.00  0.00           H  
HETATM   28  H5  UNL     1       5.289   0.790  -2.039  1.00  0.00           H  
HETATM   29  H6  UNL     1       2.925   1.577  -2.124  1.00  0.00           H  
HETATM   30  H7  UNL     1       0.961   0.614  -0.612  1.00  0.00           H  
HETATM   31  H8  UNL     1      -0.888   0.460  -0.241  1.00  0.00           H  
HETATM   32  H9  UNL     1      -3.254   1.138   2.359  1.00  0.00           H  
HETATM   33  H10 UNL     1      -2.250   1.967  -0.427  1.00  0.00           H  
HETATM   34  H11 UNL     1      -2.041   2.913   1.063  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.940   3.618   0.112  1.00  0.00           H  
HETATM   36  H13 UNL     1      -4.120  -0.809   1.382  1.00  0.00           H  
HETATM   37  H14 UNL     1      -5.476   0.730   0.809  1.00  0.00           H  
HETATM   38  H15 UNL     1      -2.825  -0.195  -1.325  1.00  0.00           H  
HETATM   39  H16 UNL     1      -4.397  -2.209  -0.028  1.00  0.00           H  
HETATM   40  H17 UNL     1      -1.244  -2.073  -0.568  1.00  0.00           H  
HETATM   41  H18 UNL     1      -2.305  -1.537   2.054  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4
CONECT    4    5    9   24
CONECT    5    6    7   25
CONECT    6   26
CONECT    7    8   27   28
CONECT    8   29
CONECT    9   10   10   11
CONECT   11   12   30
CONECT   12   13
CONECT   13   14   22   31
CONECT   14   15
CONECT   15   16   18   32
CONECT   16   17   33   34
CONECT   17   35
CONECT   18   19   20   36
CONECT   19   37
CONECT   20   21   22   38
CONECT   21   39
CONECT   22   23   40
CONECT   23   41
END

HMDB0260164
     RDKit          3D
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydr...
 41 42  0  0  0  0  0  0  0  0999 V2000
    2.3349    1.7563    1.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    0.6116    0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -0.2457    1.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5133   -1.2026    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6471   -0.8471   -0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8237   -0.8538   -0.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378    0.5733   -1.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2814    0.6577   -2.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868   -1.0954   -0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827   -1.7457   -1.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410   -0.0682    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548   -0.6506    0.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167   -0.2616    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527    0.3275    1.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7731    0.8706    1.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889    2.1611    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704    2.6559    0.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7171   -0.0539    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7713    0.6527    0.1109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385   -0.8168   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8794   -1.8902   -0.8085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788   -1.4278    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1800   -2.1256    1.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469   -2.1908    0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497   -1.5542   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4749   -1.5203   -0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4144    1.3008   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2885    0.7902   -2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9249    1.5771   -2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9607    0.6139   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878    0.4597   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2539    1.1381    2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502    1.9667   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0406    2.9134    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397    3.6175    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1200   -0.8089    1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4762    0.7295    0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254   -0.1954   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975   -2.2090   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443   -2.0729   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051   -1.5368    2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11  2  1  0
 22 13  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
 11 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₁₈O₁₁

Average Molecular Weight

338.265

Monoisotopic Molecular Weight

338.0849114

IUPAC Name

5-(1,2-dihydroxyethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolane-2,4-dione

Traditional Name

5-(1,2-dihydroxyethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolane-2,4-dione

CAS Registry Number

Not Available

SMILES

OCC(O)C1OC(=O)C(OC2OC(CO)C(O)C(O)C2O)C1=O

InChI Identifier

InChI=1S/C12H18O11/c13-1-3(15)9-8(19)10(11(20)22-9)23-12-7(18)6(17)5(16)4(2-14)21-12/h3-7,9-10,12-18H,1-2H2

InChI Key

LSMAUOJGZPNABT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Glycosyl compound
O-glycosyl compound
3-furanone
Gamma butyrolactone
Monosaccharide
Oxane
1,3-dicarbonyl compound
Oxolane
Cyclic ketone
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Acetal
Primary alcohol
Alcohol
Organic oxygen compound
Organic oxide
Aldehyde
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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
logP	-2.1	ALOGPS
logP	-3.7	ChemAxon
logS	-0.06	ALOGPS
pKa (Strongest Acidic)	9.59	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	66.5 m³·mol⁻¹	ChemAxon
Polarizability	30.04 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
AllCCS	[M+H]+	175.086	32859911
AllCCS	[M+H-H2O]+	172.115	32859911
AllCCS	[M+Na]+	178.619	32859911
AllCCS	[M+NH4]+	177.831	32859911
AllCCS	[M-H]-	172.221	32859911
AllCCS	[M+Na-2H]-	171.712	32859911
AllCCS	[M+HCOO]-	171.284	32859911
DeepCCS	[M+H]+	174.544	30932474
DeepCCS	[M-H]-	172.186	30932474
DeepCCS	[M-2H]-	205.072	30932474
DeepCCS	[M+Na]+	180.637	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione	OCC(O)C1OC(=O)C(OC2OC(CO)C(O)C(O)C2O)C1=O	3840.3	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione	OCC(O)C1OC(=O)C(OC2OC(CO)C(O)C(O)C2O)C1=O	2937.1	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione	OCC(O)C1OC(=O)C(OC2OC(CO)C(O)C(O)C2O)C1=O	2932.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,1TMS,isomer #8	C[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)OC1C(O)CO	2944.7	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,1TMS,isomer #8	C[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)OC1C(O)CO	2723.4	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,1TMS,isomer #8	C[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)OC1C(O)CO	5708.6	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,2TMS,isomer #13	C[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)OC1C(CO)O[Si](C)(C)C	2990.0	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,2TMS,isomer #13	C[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)OC1C(CO)O[Si](C)(C)C	2769.2	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,2TMS,isomer #13	C[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)OC1C(CO)O[Si](C)(C)C	4788.4	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TMS,isomer #15	C[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1O[Si](C)(C)C	3033.3	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TMS,isomer #15	C[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1O[Si](C)(C)C	2796.3	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TMS,isomer #15	C[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1O[Si](C)(C)C	4111.1	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TMS,isomer #18	C[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C	3033.6	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TMS,isomer #18	C[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C	2815.8	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TMS,isomer #18	C[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C	4133.4	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TMS,isomer #20	C[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	3027.4	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TMS,isomer #20	C[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2801.5	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TMS,isomer #20	C[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	4142.3	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TMS,isomer #24	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C(C(CO)O[Si](C)(C)C)OC2=O)C(O)C(O)C1O	2972.6	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TMS,isomer #24	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C(C(CO)O[Si](C)(C)C)OC2=O)C(O)C(O)C1O	2829.4	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TMS,isomer #24	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C(C(CO)O[Si](C)(C)C)OC2=O)C(O)C(O)C1O	4207.3	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TMS,isomer #34	C[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(=O)OC1C(CO)O[Si](C)(C)C	3015.7	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TMS,isomer #34	C[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(=O)OC1C(CO)O[Si](C)(C)C	2796.0	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TMS,isomer #34	C[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(=O)OC1C(CO)O[Si](C)(C)C	4159.2	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TMS,isomer #12	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C	2986.6	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TMS,isomer #12	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C	2865.6	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TMS,isomer #12	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C	3842.5	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TMS,isomer #18	C[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1O[Si](C)(C)C	2973.2	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TMS,isomer #18	C[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1O[Si](C)(C)C	2844.5	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TMS,isomer #18	C[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1O[Si](C)(C)C	3743.8	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TMS,isomer #21	C[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C	2987.2	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TMS,isomer #21	C[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C	2861.4	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TMS,isomer #21	C[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C	3774.3	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TMS,isomer #26	C[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C	2992.5	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TMS,isomer #26	C[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C	2820.7	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TMS,isomer #26	C[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C	3677.0	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TMS,isomer #28	C[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	3001.8	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TMS,isomer #28	C[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2826.2	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TMS,isomer #28	C[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	3748.1	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TMS,isomer #44	C[Si](C)(C)OC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(=O)OC1C(CO)O[Si](C)(C)C	2990.6	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TMS,isomer #44	C[Si](C)(C)OC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(=O)OC1C(CO)O[Si](C)(C)C	2829.1	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TMS,isomer #44	C[Si](C)(C)OC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(=O)OC1C(CO)O[Si](C)(C)C	3768.3	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TMS,isomer #46	C[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)OC1C(CO)O[Si](C)(C)C	2993.3	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TMS,isomer #46	C[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)OC1C(CO)O[Si](C)(C)C	2821.3	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TMS,isomer #46	C[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)OC1C(CO)O[Si](C)(C)C	3730.5	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TMS,isomer #52	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C(C(O)CO)OC2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2959.8	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TMS,isomer #52	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C(C(O)CO)OC2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2815.6	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TMS,isomer #52	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C(C(O)CO)OC2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3653.9	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,5TMS,isomer #14	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2944.5	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,5TMS,isomer #14	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2886.2	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,5TMS,isomer #14	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	3533.7	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,5TMS,isomer #21	C[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2978.1	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,5TMS,isomer #21	C[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2880.4	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,5TMS,isomer #21	C[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	3468.1	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,5TMS,isomer #23	C[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2930.7	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,5TMS,isomer #23	C[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2866.8	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,5TMS,isomer #23	C[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	3423.8	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,5TMS,isomer #25	C[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2937.3	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,5TMS,isomer #25	C[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2835.4	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,5TMS,isomer #25	C[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	3336.1	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,5TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1O[Si](C)(C)C	2916.2	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,5TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1O[Si](C)(C)C	2902.4	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,5TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1O[Si](C)(C)C	3522.7	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,6TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C(C(CO)O[Si](C)(C)C)OC2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2915.0	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,6TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C(C(CO)O[Si](C)(C)C)OC2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2892.6	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,6TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C)C(C(CO)O[Si](C)(C)C)OC2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3121.8	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,7TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)O1	2743.4	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,7TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)O1	2937.6	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,7TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)O1	2981.1	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,7TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2844.3	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,7TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2940.0	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,7TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	3011.0	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)OC1C(O)CO	3234.6	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)OC1C(O)CO	2962.5	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)OC1C(O)CO	5268.9	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)OC1C(CO)O[Si](C)(C)C(C)(C)C	3443.5	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)OC1C(CO)O[Si](C)(C)C(C)(C)C	3236.2	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)OC1C(CO)O[Si](C)(C)C(C)(C)C	4496.7	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C(C(O)CO)OC2=O)C(O)C(O)C1O	3387.8	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C(C(O)CO)OC2=O)C(O)C(O)C1O	3246.1	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C(C(O)CO)OC2=O)C(O)C(O)C1O	4499.2	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(=O)OC1C(O)CO	3454.9	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(=O)OC1C(O)CO	3193.1	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(=O)OC1C(O)CO	4418.5	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(=O)OC1C(O)CO	3469.4	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(=O)OC1C(O)CO	3209.2	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(=O)OC1C(O)CO	4419.1	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(O)CO	3447.8	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(O)CO	3204.6	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(O)CO	4444.8	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO)C(O)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	3457.8	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO)C(O)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	3261.5	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO)C(O)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	4493.6	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	3596.1	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	3506.5	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	4164.2	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	3649.3	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	3460.8	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	4106.3	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O[Si](C)(C)C(C)(C)C	3683.9	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O[Si](C)(C)C(C)(C)C	3475.3	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O[Si](C)(C)C(C)(C)C	4114.9	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3648.3	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3472.0	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4129.5	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C(C(CO)O[Si](C)(C)C(C)(C)C)OC2=O)C(O)C(O)C1O	3568.3	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C(C(CO)O[Si](C)(C)C(C)(C)C)OC2=O)C(O)C(O)C1O	3487.2	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C(C(CO)O[Si](C)(C)C(C)(C)C)OC2=O)C(O)C(O)C1O	4168.1	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(=O)OC1C(CO)O[Si](C)(C)C(C)(C)C	3631.2	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(=O)OC1C(CO)O[Si](C)(C)C(C)(C)C	3441.5	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(=O)OC1C(CO)O[Si](C)(C)C(C)(C)C	4110.8	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(=O)OC1C(CO)O[Si](C)(C)C(C)(C)C	3665.4	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(=O)OC1C(CO)O[Si](C)(C)C(C)(C)C	3451.7	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(=O)OC1C(CO)O[Si](C)(C)C(C)(C)C	4119.3	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(CO)O[Si](C)(C)C(C)(C)C	3627.2	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(CO)O[Si](C)(C)C(C)(C)C	3452.9	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(CO)O[Si](C)(C)C(C)(C)C	4133.9	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C(C(O)CO)OC2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3584.2	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C(C(O)CO)OC2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3451.4	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C(C(O)CO)OC2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4125.6	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C(C(O)CO)OC2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3621.7	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C(C(O)CO)OC2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3457.1	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C(C(O)CO)OC2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4111.7	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C(C(O)CO)OC2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3580.5	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C(C(O)CO)OC2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3441.4	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C(C(O)CO)OC2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4105.3	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(O)CO	3626.1	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(O)CO	3408.1	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(O)CO	4082.0	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(=O)OC1C(O)CO	3633.3	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(=O)OC1C(O)CO	3399.9	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(=O)OC1C(O)CO	4030.9	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #49	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(O)CO	3649.8	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #49	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(O)CO	3404.8	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #49	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(O)CO	4056.2	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC2OC(CO)C(O)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	3604.4	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC2OC(CO)C(O)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	3494.1	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC2OC(CO)C(O)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	4195.0	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O[Si](C)(C)C(C)(C)C	3831.3	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O[Si](C)(C)C(C)(C)C	3664.7	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O[Si](C)(C)C(C)(C)C	3956.1	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3786.6	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3668.5	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3969.3	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	3809.3	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	3661.6	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	3924.3	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O[Si](C)(C)C(C)(C)C	3859.3	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O[Si](C)(C)C(C)(C)C	3670.8	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O[Si](C)(C)C(C)(C)C	3928.6	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3810.8	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3670.8	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3940.4	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO)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	3841.5	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO)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	3619.8	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO)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	3856.8	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3835.9	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3631.7	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3912.3	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO)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	3854.8	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO)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	3626.9	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C(OC2OC(CO)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	3880.5	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C(C(CO)O[Si](C)(C)C(C)(C)C)OC2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3774.6	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C(C(CO)O[Si](C)(C)C(C)(C)C)OC2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3651.3	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C(C(CO)O[Si](C)(C)C(C)(C)C)OC2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3948.0	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C(C(CO)O[Si](C)(C)C(C)(C)C)OC2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3817.6	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C(C(CO)O[Si](C)(C)C(C)(C)C)OC2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3651.6	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C(C(CO)O[Si](C)(C)C(C)(C)C)OC2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3936.7	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C(C(CO)O[Si](C)(C)C(C)(C)C)OC2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3773.1	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C(C(CO)O[Si](C)(C)C(C)(C)C)OC2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3643.1	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C(C(CO)O[Si](C)(C)C(C)(C)C)OC2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3931.9	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(=O)OC1C(CO)O[Si](C)(C)C(C)(C)C	3799.3	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(=O)OC1C(CO)O[Si](C)(C)C(C)(C)C	3605.7	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(=O)OC1C(CO)O[Si](C)(C)C(C)(C)C	3865.0	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(CO)O[Si](C)(C)C(C)(C)C	3798.6	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(CO)O[Si](C)(C)C(C)(C)C	3616.8	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(CO)O[Si](C)(C)C(C)(C)C	3920.1	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(CO)O[Si](C)(C)C(C)(C)C	3818.2	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(CO)O[Si](C)(C)C(C)(C)C	3610.3	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(=O)OC1C(CO)O[Si](C)(C)C(C)(C)C	3889.1	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #48	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C(C(O)CO)OC2=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3808.9	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #48	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C(C(O)CO)OC2=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3602.5	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #48	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C(C(O)CO)OC2=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3871.5	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	3747.8	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	3706.8	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	3991.9	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #50	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C(C(O)CO)OC2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3807.0	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #50	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C(C(O)CO)OC2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3614.5	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #50	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C(C(O)CO)OC2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3904.2	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #52	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C(C(O)CO)OC2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3798.4	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #52	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C(C(O)CO)OC2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3600.5	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #52	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C(C(O)CO)OC2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3850.3	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #54	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)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)OC1C(O)CO	3801.0	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #54	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)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)OC1C(O)CO	3566.5	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #54	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(CO)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)OC1C(O)CO	3801.3	Standard polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	3788.0	Semi standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	3658.3	Standard non polar	33892256
(5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	3949.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9787000000-6940a13e422d6db96f59	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74959682

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione (HMDB0260164)

MOL for HMDB0260164 ((5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione)

3D MOL for HMDB0260164 ((5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione)

3D SDF for HMDB0260164 ((5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione)

3D-SDF for HMDB0260164 ((5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione)

PDB for HMDB0260164 ((5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione)

3D PDB for HMDB0260164 ((5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione)

SMILES for HMDB0260164 ((5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione)

INCHI for HMDB0260164 ((5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione)

Structure for HMDB0260164 ((5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione)

3D Structure for HMDB0260164 ((5R)-5-[(1S)-1,2-Dihydroxyethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra