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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:15:16 UTC

Update Date

2022-03-07 02:57:04 UTC

HMDB ID

HMDB0041561

Secondary Accession Numbers

HMDB41561

Metabolite Identification

Common Name

D-1,5-Anhydrofructose

Description

D-1,5-Anhydrofructose belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. D-1,5-Anhydrofructose has been detected, but not quantified in, fruits. This could make D-1,5-anhydrofructose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on D-1,5-Anhydrofructose.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,5-anhydro-D-Fructose	HMDB
1,5-Anhydrofructose	HMDB
15-anhydro-D-FRUCTOSE	HMDB
1:5-anhydro-D-Fructose	HMDB

Chemical Formula

C₆H₁₀O₅

Average Molecular Weight

162.1406

Monoisotopic Molecular Weight

162.05282343

IUPAC Name

4,5-dihydroxy-6-(hydroxymethyl)oxan-3-one

Traditional Name

4,5-dihydroxy-6-(hydroxymethyl)oxan-3-one

CAS Registry Number

75414-43-6

SMILES

OCC1OCC(=O)C(O)C1O

InChI Identifier

InChI=1S/C6H10O5/c7-1-4-6(10)5(9)3(8)2-11-4/h4-7,9-10H,1-2H2

InChI Key

OCLOLUFOLJIQDC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxanes

Sub Class

Not Available

Direct Parent

Oxanes

Alternative Parents

Substituents

Oxane
Cyclic ketone
Secondary alcohol
Ketone
Oxacycle
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

a small molecule (15-ANHYDRO-D-FRUCTOSE )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041561)
Cytoplasm (HMDB: HMDB0041561)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041561)

Source

Exogenous

Exogenous (HMDB: HMDB0041561)

Food

Food (HMDB: HMDB0041561)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0041561)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041561)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	107 - 112 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	965 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-2.1	ChemAxon
logS	0.77	ALOGPS
pKa (Strongest Acidic)	11.27	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	34.05 m³·mol⁻¹	ChemAxon
Polarizability	14.77 Å³	ChemAxon
Number of Rings	1	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
DarkChem	[M+H]+	134.457	31661259
DarkChem	[M-H]-	130.968	31661259
DeepCCS	[M+H]+	137.579	30932474
DeepCCS	[M-H]-	134.862	30932474
DeepCCS	[M-2H]-	171.726	30932474
DeepCCS	[M+Na]+	146.815	30932474
AllCCS	[M+H]+	135.5	32859911
AllCCS	[M+H-H2O]+	131.0	32859911
AllCCS	[M+NH4]+	139.7	32859911
AllCCS	[M+Na]+	140.8	32859911
AllCCS	[M-H]-	128.3	32859911
AllCCS	[M+Na-2H]-	129.5	32859911
AllCCS	[M+HCOO]-	131.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
D-1,5-Anhydrofructose	OCC1OCC(=O)C(O)C1O	3221.2	Standard polar	33892256
D-1,5-Anhydrofructose	OCC1OCC(=O)C(O)C1O	1555.8	Standard non polar	33892256
D-1,5-Anhydrofructose	OCC1OCC(=O)C(O)C1O	1438.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
D-1,5-Anhydrofructose,1TMS,isomer #1	C[Si](C)(C)OCC1OCC(=O)C(O)C1O	1648.8	Semi standard non polar	33892256
D-1,5-Anhydrofructose,1TMS,isomer #2	C[Si](C)(C)OC1C(=O)COC(CO)C1O	1645.7	Semi standard non polar	33892256
D-1,5-Anhydrofructose,1TMS,isomer #3	C[Si](C)(C)OC1C(CO)OCC(=O)C1O	1639.1	Semi standard non polar	33892256
D-1,5-Anhydrofructose,1TMS,isomer #4	C[Si](C)(C)OC1=C(O)C(O)C(CO)OC1	1646.6	Semi standard non polar	33892256
D-1,5-Anhydrofructose,1TMS,isomer #5	C[Si](C)(C)OC1=COC(CO)C(O)C1O	1686.3	Semi standard non polar	33892256
D-1,5-Anhydrofructose,2TMS,isomer #1	C[Si](C)(C)OCC1OCC(=O)C(O[Si](C)(C)C)C1O	1723.9	Semi standard non polar	33892256
D-1,5-Anhydrofructose,2TMS,isomer #2	C[Si](C)(C)OCC1OCC(=O)C(O)C1O[Si](C)(C)C	1703.9	Semi standard non polar	33892256
D-1,5-Anhydrofructose,2TMS,isomer #3	C[Si](C)(C)OCC1OCC(O[Si](C)(C)C)=C(O)C1O	1654.5	Semi standard non polar	33892256
D-1,5-Anhydrofructose,2TMS,isomer #4	C[Si](C)(C)OCC1OC=C(O[Si](C)(C)C)C(O)C1O	1715.1	Semi standard non polar	33892256
D-1,5-Anhydrofructose,2TMS,isomer #5	C[Si](C)(C)OC1C(=O)COC(CO)C1O[Si](C)(C)C	1667.9	Semi standard non polar	33892256
D-1,5-Anhydrofructose,2TMS,isomer #6	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C(O)C(CO)OC1	1681.0	Semi standard non polar	33892256
D-1,5-Anhydrofructose,2TMS,isomer #7	C[Si](C)(C)OC1=COC(CO)C(O)C1O[Si](C)(C)C	1691.8	Semi standard non polar	33892256
D-1,5-Anhydrofructose,2TMS,isomer #8	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)C(CO)OC1	1661.5	Semi standard non polar	33892256
D-1,5-Anhydrofructose,2TMS,isomer #9	C[Si](C)(C)OC1=COC(CO)C(O[Si](C)(C)C)C1O	1680.8	Semi standard non polar	33892256
D-1,5-Anhydrofructose,3TMS,isomer #1	C[Si](C)(C)OCC1OCC(=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	1765.1	Semi standard non polar	33892256
D-1,5-Anhydrofructose,3TMS,isomer #2	C[Si](C)(C)OCC1OCC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C1O	1754.0	Semi standard non polar	33892256
D-1,5-Anhydrofructose,3TMS,isomer #3	C[Si](C)(C)OCC1OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	1734.5	Semi standard non polar	33892256
D-1,5-Anhydrofructose,3TMS,isomer #4	C[Si](C)(C)OCC1OCC(O[Si](C)(C)C)=C(O)C1O[Si](C)(C)C	1737.4	Semi standard non polar	33892256
D-1,5-Anhydrofructose,3TMS,isomer #5	C[Si](C)(C)OCC1OC=C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	1746.9	Semi standard non polar	33892256
D-1,5-Anhydrofructose,3TMS,isomer #6	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)OC1	1733.6	Semi standard non polar	33892256
D-1,5-Anhydrofructose,3TMS,isomer #7	C[Si](C)(C)OC1=COC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	1705.9	Semi standard non polar	33892256
D-1,5-Anhydrofructose,4TMS,isomer #1	C[Si](C)(C)OCC1OCC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C1O[Si](C)(C)C	1857.0	Semi standard non polar	33892256
D-1,5-Anhydrofructose,4TMS,isomer #1	C[Si](C)(C)OCC1OCC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C1O[Si](C)(C)C	1841.1	Standard non polar	33892256
D-1,5-Anhydrofructose,4TMS,isomer #2	C[Si](C)(C)OCC1OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	1784.4	Semi standard non polar	33892256
D-1,5-Anhydrofructose,4TMS,isomer #2	C[Si](C)(C)OCC1OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	1748.7	Standard non polar	33892256
D-1,5-Anhydrofructose,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OCC(=O)C(O)C1O	1935.3	Semi standard non polar	33892256
D-1,5-Anhydrofructose,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(=O)COC(CO)C1O	1894.5	Semi standard non polar	33892256
D-1,5-Anhydrofructose,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(CO)OCC(=O)C1O	1882.8	Semi standard non polar	33892256
D-1,5-Anhydrofructose,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)C(CO)OC1	1934.5	Semi standard non polar	33892256
D-1,5-Anhydrofructose,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=COC(CO)C(O)C1O	1942.0	Semi standard non polar	33892256
D-1,5-Anhydrofructose,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OCC(=O)C(O[Si](C)(C)C(C)(C)C)C1O	2129.9	Semi standard non polar	33892256
D-1,5-Anhydrofructose,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OCC(=O)C(O)C1O[Si](C)(C)C(C)(C)C	2126.1	Semi standard non polar	33892256
D-1,5-Anhydrofructose,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OCC(O[Si](C)(C)C(C)(C)C)=C(O)C1O	2177.5	Semi standard non polar	33892256
D-1,5-Anhydrofructose,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC=C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2146.9	Semi standard non polar	33892256
D-1,5-Anhydrofructose,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(=O)COC(CO)C1O[Si](C)(C)C(C)(C)C	2092.8	Semi standard non polar	33892256
D-1,5-Anhydrofructose,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)OC1	2194.1	Semi standard non polar	33892256
D-1,5-Anhydrofructose,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=COC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	2151.7	Semi standard non polar	33892256
D-1,5-Anhydrofructose,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)OC1	2171.0	Semi standard non polar	33892256
D-1,5-Anhydrofructose,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=COC(CO)C(O[Si](C)(C)C(C)(C)C)C1O	2125.4	Semi standard non polar	33892256
D-1,5-Anhydrofructose,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OCC(=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2380.1	Semi standard non polar	33892256
D-1,5-Anhydrofructose,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C1O	2424.7	Semi standard non polar	33892256
D-1,5-Anhydrofructose,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	2377.5	Semi standard non polar	33892256
D-1,5-Anhydrofructose,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OCC(O[Si](C)(C)C(C)(C)C)=C(O)C1O[Si](C)(C)C(C)(C)C	2435.5	Semi standard non polar	33892256
D-1,5-Anhydrofructose,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC=C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	2388.2	Semi standard non polar	33892256
D-1,5-Anhydrofructose,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)OC1	2423.3	Semi standard non polar	33892256
D-1,5-Anhydrofructose,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=COC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2361.5	Semi standard non polar	33892256
D-1,5-Anhydrofructose,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2687.8	Semi standard non polar	33892256
D-1,5-Anhydrofructose,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2579.1	Standard non polar	33892256
D-1,5-Anhydrofructose,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2618.1	Semi standard non polar	33892256
D-1,5-Anhydrofructose,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2454.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-9400000000-6a2c86d0cbf668aaa216	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (3 TMS) - 70eV, Positive	splash10-0l90-7679000000-3923b2f90f522329a8b4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (TMS_3_7) - 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 - D-1,5-Anhydrofructose 10V, Positive-QTOF	splash10-03di-0900000000-cbe44c73ecfc238d255e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-1,5-Anhydrofructose 20V, Positive-QTOF	splash10-01r2-2900000000-f11ae6616ad28f125f1f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-1,5-Anhydrofructose 40V, Positive-QTOF	splash10-05i0-9200000000-598cdf214a959b4a72dd	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-1,5-Anhydrofructose 10V, Negative-QTOF	splash10-03di-0900000000-4b04da39ac4457064187	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-1,5-Anhydrofructose 20V, Negative-QTOF	splash10-03kc-5900000000-fdc01e18caf26a201fd0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-1,5-Anhydrofructose 40V, Negative-QTOF	splash10-0596-9100000000-17bf9cfa9059c522cc05	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-1,5-Anhydrofructose 10V, Positive-QTOF	splash10-002b-1900000000-02ae91769dbc165f3018	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-1,5-Anhydrofructose 20V, Positive-QTOF	splash10-0006-9200000000-0b24953b8d41b06d7763	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-1,5-Anhydrofructose 40V, Positive-QTOF	splash10-0a4m-9000000000-9d49bc1adeb9e85ce426	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-1,5-Anhydrofructose 10V, Negative-QTOF	splash10-03di-3900000000-ef775adc910ef296b118	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-1,5-Anhydrofructose 20V, Negative-QTOF	splash10-052f-9300000000-d16a00537ef6bdc9a3e4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-1,5-Anhydrofructose 40V, Negative-QTOF	splash10-0006-9000000000-3c4b071f6d1101854b40	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021549

KNApSAcK ID

Not Available

Chemspider ID

11479177

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14299935

PDB ID

Not Available

ChEBI ID

168816

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Enzymes

Enzyme Details

1. 1,5-anhydro-D-fructose reductase

General function:: Not Available
Specific function:: Catalyzes the NADPH-dependent reduction of 1,5-anhydro-D-fructose (AF) to 1,5-anhydro-D-glucitol. Can also catalyze the reduction of various aldehydes and quinones (By similarity). Has low NADPH-dependent reductase activity towards 9,10-phenanthrenequinone (in vitro).
Gene Name:: AKR1E2
Uniprot ID:: Q96JD6
Molecular weight:: 36588.935

Reactions

1,5-Anhydrosorbitol + NADP → D-1,5-Anhydrofructose + NADPH	details

Showing metabocard for D-1,5-Anhydrofructose (HMDB0041561)

MOL for HMDB0041561 (D-1,5-Anhydrofructose)

3D MOL for HMDB0041561 (D-1,5-Anhydrofructose)

3D SDF for HMDB0041561 (D-1,5-Anhydrofructose)

3D-SDF for HMDB0041561 (D-1,5-Anhydrofructose)

PDB for HMDB0041561 (D-1,5-Anhydrofructose)

3D PDB for HMDB0041561 (D-1,5-Anhydrofructose)

SMILES for HMDB0041561 (D-1,5-Anhydrofructose)

INCHI for HMDB0041561 (D-1,5-Anhydrofructose)

Structure for HMDB0041561 (D-1,5-Anhydrofructose)

3D Structure for HMDB0041561 (D-1,5-Anhydrofructose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions