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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-01 15:59:06 UTC

Update Date

2021-09-26 22:48:59 UTC

HMDB ID

HMDB0242548

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal

Description

(2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal, also known as 2-fluoro-2-deoxy-D-mannose, belongs to the class of organic compounds known as beta-hydroxy aldehydes. These are organic compounds containing an aldehyde substituted with a hydroxy group on the second carbon atom. Based on a literature review very few articles have been published on (2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r,3s,4r,5r)-2-fluoro-3,4,5,6-tetrahydroxyhexanal is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal 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                                 01-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-SEP-21         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM    8  F   UNK     0       8.621   4.977   0.000  0.00  0.00           F+0
HETATM    9  O   UNK     0       7.287   1.127   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.953   2.667   0.000  0.00  0.00           O+0
CONECT    1    2   12                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    4                                                            
CONECT   10    3                                                            
CONECT   11    2                                                            
CONECT   12    1                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Fluoro-2-deoxy-D-mannose	HMDB

Chemical Formula

C₆H₁₁FO₅

Average Molecular Weight

182.147

Monoisotopic Molecular Weight

182.059051617

IUPAC Name

2-fluoro-3,4,5,6-tetrahydroxyhexanal

Traditional Name

2-fluoro-3,4,5,6-tetrahydroxyhexanal

CAS Registry Number

Not Available

SMILES

OCC(O)C(O)C(O)C(F)C=O

InChI Identifier

InChI=1S/C6H11FO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2H2

InChI Key

AOYNUTHNTBLRMT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta-hydroxy aldehydes. These are organic compounds containing an aldehyde substituted with a hydroxy group on the second carbon atom.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Beta-hydroxy aldehydes

Alternative Parents

Substituents

Beta-hydroxy aldehyde
Secondary alcohol
Halohydrin
Fluorohydrin
1,2-diol
Polyol
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organofluoride
Organohalogen compound
Alkyl halide
Alkyl fluoride
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	-1.8	ALOGPS
logP	-2.7	ChemAxon
logS	-0.12	ALOGPS
pKa (Strongest Acidic)	10.32	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	35.65 m³·mol⁻¹	ChemAxon
Polarizability	15.39 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]+	137.978	30932474
DeepCCS	[M-H]-	134.516	30932474
DeepCCS	[M-2H]-	171.773	30932474
DeepCCS	[M+Na]+	147.178	30932474
AllCCS	[M+H]+	142.2	32859911
AllCCS	[M+H-H2O]+	138.4	32859911
AllCCS	[M+NH4]+	145.8	32859911
AllCCS	[M+Na]+	146.8	32859911
AllCCS	[M-H]-	133.1	32859911
AllCCS	[M+Na-2H]-	134.6	32859911
AllCCS	[M+HCOO]-	136.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal	OCC(O)C(O)C(O)C(F)C=O	3055.5	Standard polar	33892256
(2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal	OCC(O)C(O)C(O)C(F)C=O	1386.1	Standard non polar	33892256
(2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal	OCC(O)C(O)C(O)C(F)C=O	1569.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal,5TMS,isomer #1	C[Si](C)(C)OC=C(F)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	1766.1	Semi standard non polar	33892256
(2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal,5TMS,isomer #1	C[Si](C)(C)OC=C(F)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	1826.0	Standard non polar	33892256
(2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal,5TMS,isomer #1	C[Si](C)(C)OC=C(F)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	1752.4	Standard polar	33892256
(2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=C(F)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	2763.7	Semi standard non polar	33892256
(2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=C(F)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	2722.4	Standard non polar	33892256
(2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=C(F)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	2307.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal GC-MS (Non-derivatized) - 70eV, Positive	splash10-08ml-9300000000-94f9f3474aed2bf041ce	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal GC-MS (TMS_3_8) - 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 - (2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal 10V, Positive-QTOF	splash10-0gir-3900000000-6f4583621cbe75af5493	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal 20V, Positive-QTOF	splash10-022d-9100000000-277276d77eaa36f93cc7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal 40V, Positive-QTOF	splash10-01ow-9000000000-b29b5321beed566abb55	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal 10V, Negative-QTOF	splash10-0006-9100000000-6b18f499f946cf174ad6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal 20V, Negative-QTOF	splash10-066r-9000000000-aefcb088028cbcf583d5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal 40V, Negative-QTOF	splash10-05mo-9000000000-51376ae60c72c89f9228	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	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

10669412

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13715114

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 (2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal (HMDB0242548)

MOL for HMDB0242548 ((2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal)

3D MOL for HMDB0242548 ((2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal)

3D SDF for HMDB0242548 ((2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal)

3D-SDF for HMDB0242548 ((2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal)

PDB for HMDB0242548 ((2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal)

3D PDB for HMDB0242548 ((2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal)

SMILES for HMDB0242548 ((2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal)

INCHI for HMDB0242548 ((2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal)

Structure for HMDB0242548 ((2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal)

3D Structure for HMDB0242548 ((2R,3S,4R,5R)-2-Fluoro-3,4,5,6-tetrahydroxyhexanal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra