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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:58:20 UTC

Update Date

2021-09-26 22:56:21 UTC

HMDB ID

HMDB0246950

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one

Description

keto-D-fructose belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn. keto-D-fructose is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on keto-D-fructose. This compound has been identified in human blood as reported by (PMID: 31557052 ). (3r,4r,5r)-1,3,4,5,6-pentahydroxyhexan-2-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one 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

HEADER    PROTEIN                                 04-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3    7                                                       
CONECT    2    4    8                                                       
CONECT    3    1    5    9                                                  
CONECT    4    2    6   10                                                  
CONECT    5    3    6   11                                                  
CONECT    6    4    5   12                                                  
CONECT    7    1                                                            
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12    6                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₆H₁₂O₆

Average Molecular Weight

180.1559

Monoisotopic Molecular Weight

180.063388116

IUPAC Name

1,3,4,5,6-pentahydroxyhexan-2-one

Traditional Name

sorbose

CAS Registry Number

Not Available

SMILES

OCC(O)C(O)C(O)C(=O)CO

InChI Identifier

InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2

InChI Key

BJHIKXHVCXFQLS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Monosaccharides

Alternative Parents

Substituents

Monosaccharide
Beta-hydroxy ketone
Acyloin
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Polyol
Organic oxide
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

ketohexose (CHEBI:27922 )
a D-hexose (TAGATOSE )

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	-2.2	ALOGPS
logP	-3.3	ChemAxon
logS	0.35	ALOGPS
pKa (Strongest Acidic)	9.48	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	37.56 m³·mol⁻¹	ChemAxon
Polarizability	16.38 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DeepCCS	[M+H]+	133.058	30932474
DeepCCS	[M-H]-	129.228	30932474
DeepCCS	[M-2H]-	166.656	30932474
DeepCCS	[M+Na]+	142.196	30932474
AllCCS	[M+H]+	139.7	32859911
AllCCS	[M+H-H2O]+	135.8	32859911
AllCCS	[M+NH4]+	143.2	32859911
AllCCS	[M+Na]+	144.2	32859911
AllCCS	[M-H]-	131.0	32859911
AllCCS	[M+Na-2H]-	132.4	32859911
AllCCS	[M+HCOO]-	133.9	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,1TMS,isomer #2	C[Si](C)(C)OC(CO)C(O)C(O)C(=O)CO	1784.3	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,1TMS,isomer #2	C[Si](C)(C)OC(CO)C(O)C(O)C(=O)CO	1587.9	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,1TMS,isomer #2	C[Si](C)(C)OC(CO)C(O)C(O)C(=O)CO	2986.0	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,1TMS,isomer #6	C[Si](C)(C)OC(CO)=C(O)C(O)C(O)CO	1783.4	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,1TMS,isomer #6	C[Si](C)(C)OC(CO)=C(O)C(O)C(O)CO	1632.7	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,1TMS,isomer #6	C[Si](C)(C)OC(CO)=C(O)C(O)C(O)CO	3244.6	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C(=O)CO	1844.4	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C(=O)CO	1695.6	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C(=O)CO	2459.6	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TMS,isomer #17	C[Si](C)(C)OC(CO)=C(O[Si](C)(C)C)C(O)C(O)CO	1838.4	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TMS,isomer #17	C[Si](C)(C)OC(CO)=C(O[Si](C)(C)C)C(O)C(O)CO	1706.2	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TMS,isomer #17	C[Si](C)(C)OC(CO)=C(O[Si](C)(C)C)C(O)C(O)CO	2521.8	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TMS,isomer #18	C[Si](C)(C)OC(=CO)C(O[Si](C)(C)C)C(O)C(O)CO	1900.8	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TMS,isomer #18	C[Si](C)(C)OC(=CO)C(O[Si](C)(C)C)C(O)C(O)CO	1729.7	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TMS,isomer #18	C[Si](C)(C)OC(=CO)C(O[Si](C)(C)C)C(O)C(O)CO	2594.8	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TMS,isomer #20	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O)C(O)CO	1957.6	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TMS,isomer #20	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O)C(O)CO	1717.1	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TMS,isomer #20	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O)C(O)CO	2689.4	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TMS,isomer #7	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O)C(=O)CO	1794.4	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TMS,isomer #7	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O)C(=O)CO	1667.3	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TMS,isomer #7	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O)C(=O)CO	2389.2	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TMS,isomer #8	C[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C)C(=O)CO	1808.2	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TMS,isomer #8	C[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C)C(=O)CO	1672.8	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TMS,isomer #8	C[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C)C(=O)CO	2355.4	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)CO	1868.1	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)CO	1753.9	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)CO	2170.0	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #12	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	1928.0	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #12	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	1829.4	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #12	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	2300.1	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #13	C[Si](C)(C)OCC(O[Si](C)(C)C)=C(O)C(O)C(O)CO[Si](C)(C)C	1925.6	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #13	C[Si](C)(C)OCC(O[Si](C)(C)C)=C(O)C(O)C(O)CO[Si](C)(C)C	1837.7	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #13	C[Si](C)(C)OCC(O[Si](C)(C)C)=C(O)C(O)C(O)CO[Si](C)(C)C	2308.5	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #14	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O)C(O)CO[Si](C)(C)C	1953.9	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #14	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O)C(O)CO[Si](C)(C)C	1820.5	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #14	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O)C(O)CO[Si](C)(C)C	2375.3	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #16	C[Si](C)(C)OCC(=O)C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	1881.0	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #16	C[Si](C)(C)OCC(=O)C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	1761.2	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #16	C[Si](C)(C)OCC(=O)C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2171.3	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #17	C[Si](C)(C)OC(CO)=C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	1910.1	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #17	C[Si](C)(C)OC(CO)=C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	1804.1	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #17	C[Si](C)(C)OC(CO)=C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2229.9	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #20	C[Si](C)(C)OC(CO)=C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C	1895.9	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #20	C[Si](C)(C)OC(CO)=C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C	1788.8	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #20	C[Si](C)(C)OC(CO)=C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C	2217.0	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #23	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O)C(CO)O[Si](C)(C)C	1959.9	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #23	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O)C(CO)O[Si](C)(C)C	1795.7	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #23	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O)C(CO)O[Si](C)(C)C	2358.7	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #25	C[Si](C)(C)OC(CO)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	1876.6	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #25	C[Si](C)(C)OC(CO)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	1788.1	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #25	C[Si](C)(C)OC(CO)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	2210.3	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #26	C[Si](C)(C)OC(=CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	1922.0	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #26	C[Si](C)(C)OC(=CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	1822.9	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #26	C[Si](C)(C)OC(=CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	2274.6	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #27	C[Si](C)(C)OCC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)C(O)CO	1919.0	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #27	C[Si](C)(C)OCC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)C(O)CO	1810.7	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #27	C[Si](C)(C)OCC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)C(O)CO	2276.8	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #28	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)CO	1964.1	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #28	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)CO	1796.5	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #28	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)CO	2347.3	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #29	C[Si](C)(C)OCC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)C(O)CO	1901.9	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #29	C[Si](C)(C)OCC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)C(O)CO	1785.0	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #29	C[Si](C)(C)OCC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)C(O)CO	2288.8	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #30	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)CO	2006.7	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #30	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)CO	1785.8	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #30	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)CO	2323.0	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)=C(CO)O[Si](C)(C)C	1912.8	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)=C(CO)O[Si](C)(C)C	1816.4	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)=C(CO)O[Si](C)(C)C	2267.7	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #6	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)CO	1867.4	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #6	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)CO	1763.7	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #6	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)CO	2119.3	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #7	C[Si](C)(C)OCC(=O)C(O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	1900.7	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #7	C[Si](C)(C)OCC(=O)C(O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	1780.5	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TMS,isomer #7	C[Si](C)(C)OCC(=O)C(O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	2179.4	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)CO	1869.6	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)CO	1833.2	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)CO	1947.8	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #10	C[Si](C)(C)OCC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	1899.0	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #10	C[Si](C)(C)OCC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	1851.7	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #10	C[Si](C)(C)OCC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	1940.0	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #12	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	1937.5	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #12	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	1882.8	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #12	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	2103.3	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #13	C[Si](C)(C)OCC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	1983.7	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #13	C[Si](C)(C)OCC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	1882.9	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #13	C[Si](C)(C)OCC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	2089.6	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #14	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	1983.8	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #14	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	1875.4	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #14	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	2181.0	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #15	C[Si](C)(C)OCC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)C(O)CO[Si](C)(C)C	1933.9	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #15	C[Si](C)(C)OCC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)C(O)CO[Si](C)(C)C	1861.8	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #15	C[Si](C)(C)OCC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)C(O)CO[Si](C)(C)C	2084.4	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #16	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)CO[Si](C)(C)C	1958.2	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #16	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)CO[Si](C)(C)C	1852.4	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #16	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)CO[Si](C)(C)C	2149.3	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #18	C[Si](C)(C)OC(CO)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	1892.7	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #18	C[Si](C)(C)OC(CO)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	1849.4	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #18	C[Si](C)(C)OC(CO)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2044.6	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #21	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	1974.9	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #21	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	1856.8	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #21	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2176.5	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #22	C[Si](C)(C)OCC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C	1942.3	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #22	C[Si](C)(C)OCC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C	1846.9	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #22	C[Si](C)(C)OCC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C	2082.4	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #23	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C	1965.3	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #23	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C	1838.5	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #23	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C	2146.7	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #24	C[Si](C)(C)OCC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	1921.1	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #24	C[Si](C)(C)OCC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	1843.5	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #24	C[Si](C)(C)OCC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	2074.5	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #25	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	1965.1	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #25	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	1840.4	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #25	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	2135.8	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #7	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	1936.7	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #7	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	1881.4	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #7	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	2119.8	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #8	C[Si](C)(C)OCC(O[Si](C)(C)C)=C(O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	1981.4	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #8	C[Si](C)(C)OCC(O[Si](C)(C)C)=C(O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	1885.0	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #8	C[Si](C)(C)OCC(O[Si](C)(C)C)=C(O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2130.2	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #9	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	1957.0	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #9	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	1871.9	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TMS,isomer #9	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2191.7	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TMS,isomer #10	C[Si](C)(C)OCC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	1913.9	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TMS,isomer #10	C[Si](C)(C)OCC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	1909.5	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TMS,isomer #10	C[Si](C)(C)OCC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	1939.8	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TMS,isomer #11	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	1933.5	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TMS,isomer #11	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	1906.8	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TMS,isomer #11	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2012.3	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TMS,isomer #5	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	1936.2	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TMS,isomer #5	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	1930.9	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TMS,isomer #5	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2051.5	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TMS,isomer #7	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	1937.9	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TMS,isomer #7	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	1913.8	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TMS,isomer #7	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2020.8	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TMS,isomer #9	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	1923.7	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TMS,isomer #9	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	1915.2	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TMS,isomer #9	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	2011.5	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,6TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	1944.9	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,6TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	1974.3	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,6TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	1898.7	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,6TMS,isomer #2	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	1952.5	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,6TMS,isomer #2	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	1979.2	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,6TMS,isomer #2	C[Si](C)(C)OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	1942.5	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(C(O)CO)C(O)C(=O)CO	2011.1	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(C(O)CO)C(O)C(=O)CO	1776.4	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(C(O)CO)C(O)C(=O)CO	2904.9	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(=O)C(O)C(O)C(O)CO	2032.5	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(=O)C(O)C(O)C(O)CO	1800.0	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(=O)C(O)C(O)C(O)CO	3082.8	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(CO)=C(O)C(O)C(O)CO	2029.4	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(CO)=C(O)C(O)C(O)CO	1829.3	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(CO)=C(O)C(O)C(O)CO	3099.6	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=CO)C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2367.7	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=CO)C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2199.5	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=CO)C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2675.4	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(C(=O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2237.6	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(C(=O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2082.4	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(C(=O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2503.2	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2252.9	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2115.8	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2553.5	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(CO)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	2316.1	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(CO)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	2108.5	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(CO)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	2591.6	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=CO)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	2353.5	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=CO)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	2149.7	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=CO)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	2646.5	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)CO	2273.9	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)CO	2115.6	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)CO	2534.2	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)CO	2385.8	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)CO	2131.4	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)CO	2719.9	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)CO	2293.6	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)CO	2108.4	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)CO	2528.6	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(=O)C(O)C(O)C(O)CO[Si](C)(C)C(C)(C)C	2305.0	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(=O)C(O)C(O)C(O)CO[Si](C)(C)C(C)(C)C	2144.3	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(=O)C(O)C(O)C(O)CO[Si](C)(C)C(C)(C)C	2598.8	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)=C(CO)O[Si](C)(C)C(C)(C)C	2321.5	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)=C(CO)O[Si](C)(C)C(C)(C)C	2178.6	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)=C(CO)O[Si](C)(C)C(C)(C)C	2628.4	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)CO	2285.9	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)CO	2094.1	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)CO	2501.4	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	2552.9	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	2360.7	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	2468.7	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)=C(CO)O[Si](C)(C)C(C)(C)C	2589.3	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)=C(CO)O[Si](C)(C)C(C)(C)C	2367.3	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)=C(CO)O[Si](C)(C)C(C)(C)C	2518.1	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C	2563.7	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C	2427.3	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C	2558.4	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)CO[Si](C)(C)C(C)(C)C	2583.8	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)CO[Si](C)(C)C(C)(C)C	2410.3	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)CO[Si](C)(C)C(C)(C)C	2619.5	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2517.6	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2342.4	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2469.2	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(CO)=C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2562.3	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(CO)=C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2394.2	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(CO)=C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2526.8	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OCC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2553.0	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OCC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2349.3	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OCC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2453.4	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(CO)=C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2577.7	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(CO)=C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2347.5	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(CO)=C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2505.6	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=CO)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2563.6	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=CO)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2419.1	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=CO)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2542.9	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2575.0	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2409.4	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2566.3	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2602.0	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2381.6	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2604.0	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(CO)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2546.6	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(CO)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2333.1	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(CO)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2500.8	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2540.2	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2405.0	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2538.8	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2552.8	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2398.2	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2553.2	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2580.5	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2380.5	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2598.5	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	2542.2	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	2353.8	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	2544.1	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	2567.7	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	2348.9	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	2578.5	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(=CO)O[Si](C)(C)C(C)(C)C	2572.0	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(=CO)O[Si](C)(C)C(C)(C)C	2468.3	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(=CO)O[Si](C)(C)C(C)(C)C	2595.7	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	2525.6	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	2368.9	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	2483.3	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(=CO)O[Si](C)(C)C(C)(C)C	2569.9	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(=CO)O[Si](C)(C)C(C)(C)C	2469.3	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(=CO)O[Si](C)(C)C(C)(C)C	2580.3	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)CO	2712.0	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)CO	2539.3	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)CO	2405.3	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	2758.0	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	2567.8	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	2411.7	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(CO)O[Si](C)(C)C(C)(C)C	2799.5	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(CO)O[Si](C)(C)C(C)(C)C	2563.5	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(CO)O[Si](C)(C)C(C)(C)C	2457.1	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C	2771.0	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C	2639.4	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C	2485.8	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	2827.0	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	2609.9	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	2551.0	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	2803.4	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	2575.1	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	2495.5	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	2803.5	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	2570.2	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	2524.9	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2741.1	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2546.8	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2403.8	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(CO)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2777.2	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(CO)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2544.4	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(CO)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2462.2	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2821.5	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2591.3	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2542.8	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2804.5	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2566.6	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2486.5	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2808.5	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2565.1	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2513.7	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2778.6	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2549.3	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2484.4	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2764.7	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2554.9	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2514.5	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2782.6	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2565.0	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2414.9	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)=C(CO)O[Si](C)(C)C(C)(C)C	2807.7	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)=C(CO)O[Si](C)(C)C(C)(C)C	2573.0	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)=C(CO)O[Si](C)(C)C(C)(C)C	2473.7	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C	2780.9	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C	2640.3	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C	2495.4	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2809.0	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2602.3	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2560.0	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2958.9	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2754.6	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2494.6	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2958.0	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2769.2	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2512.1	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(CO)O[Si](C)(C)C(C)(C)C	2961.3	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(CO)O[Si](C)(C)C(C)(C)C	2752.8	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(CO)O[Si](C)(C)C(C)(C)C	2479.7	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C	2937.9	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C	2835.3	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C	2489.2	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2987.4	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2803.3	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2548.5	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2987.7	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2780.0	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2506.6	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2977.4	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2785.4	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2525.6	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	2986.8	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	2772.5	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	2492.6	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	2967.2	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	2785.7	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	2519.7	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3150.8	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2964.8	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2583.0	Standard polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,6TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3132.6	Semi standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,6TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2995.6	Standard non polar	33892256
(3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one,6TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2589.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 1,3,4,5,6-pentahydroxyhexan-2-one GC-MS (1 MEOX; 5 TMS)	splash10-0uxr-0931000000-0bb1c94ad0187f3f1d00	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1,3,4,5,6-pentahydroxyhexan-2-one GC-MS (1 MEOX; 5 TMS)	splash10-0uxr-0941000000-5ddb194a397f289f28e8	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,4,5,6-pentahydroxyhexan-2-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-9400000000-cbf0535ab90e3a601a7a	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,4,5,6-pentahydroxyhexan-2-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,4,5,6-pentahydroxyhexan-2-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,4,5,6-pentahydroxyhexan-2-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,4,5,6-pentahydroxyhexan-2-one GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,4,5,6-pentahydroxyhexan-2-one GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,4,5,6-pentahydroxyhexan-2-one GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,4,5,6-pentahydroxyhexan-2-one GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,4,5,6-pentahydroxyhexan-2-one GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,4,5,6-pentahydroxyhexan-2-one GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,4,5,6-pentahydroxyhexan-2-one GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,4,5,6-pentahydroxyhexan-2-one GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,4,5,6-pentahydroxyhexan-2-one GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,4,5,6-pentahydroxyhexan-2-one GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,4,5,6-pentahydroxyhexan-2-one GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,4,5,6-pentahydroxyhexan-2-one GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,4,5,6-pentahydroxyhexan-2-one GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,4,5,6-pentahydroxyhexan-2-one GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,4,5,6-pentahydroxyhexan-2-one GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,4,5,6-pentahydroxyhexan-2-one GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,4,5,6-pentahydroxyhexan-2-one GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,4,5,6-pentahydroxyhexan-2-one GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,4,5,6-pentahydroxyhexan-2-one GC-MS (TMS_2_19) - 70eV, Positive	Not Available	2021-11-03	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 - (3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one 10V, Positive-QTOF	splash10-01q9-1900000000-87bee64df7fe316d7aff	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one 20V, Positive-QTOF	splash10-03di-9300000000-eb4eeb92523e2e200555	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one 40V, Positive-QTOF	splash10-08fu-9100000000-3f790be8b14df714880b	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one 10V, Negative-QTOF	splash10-0170-7900000000-041fe274da364a106e71	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one 20V, Negative-QTOF	splash10-052r-9300000000-6f545044f1769c501e2b	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one 40V, Negative-QTOF	splash10-0a4l-9000000000-b0a05227494224e23bd2	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one 10V, Positive-QTOF	splash10-03dj-5900000000-62909bd24eca281528c9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one 20V, Positive-QTOF	splash10-01oy-9100000000-e6ca3085f4fb48020ef1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one 40V, Positive-QTOF	splash10-03dl-9000000000-b0a37f64a394c30eddeb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one 10V, Negative-QTOF	splash10-0a70-9400000000-1026a383fae2a36f3ef2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one 20V, Negative-QTOF	splash10-0a4i-9000000000-ddf594c633bacb36feba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one 40V, Negative-QTOF	splash10-0a4i-9000000000-cfdd7c08fe9e5f343098	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

1070

KEGG Compound ID

C01452

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1101

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 (3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one (HMDB0246950)

MOL for HMDB0246950 ((3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one)

3D MOL for HMDB0246950 ((3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one)

3D SDF for HMDB0246950 ((3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one)

3D-SDF for HMDB0246950 ((3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one)

PDB for HMDB0246950 ((3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one)

3D PDB for HMDB0246950 ((3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one)

SMILES for HMDB0246950 ((3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one)

INCHI for HMDB0246950 ((3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one)

Structure for HMDB0246950 ((3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one)

3D Structure for HMDB0246950 ((3R,4R,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra