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

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:15:16 UTC
Update Date2022-03-07 02:57:04 UTC
HMDB IDHMDB0041561
Secondary Accession Numbers
  • HMDB41561
Metabolite Identification
Common NameD-1,5-Anhydrofructose
DescriptionD-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
Data?1563863677
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

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


  Mrv0541 05061312462D          

 11 11  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
Download

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

HMDB0041561
     RDKit          3D
D-1,5-Anhydrofructose
 21 21  0  0  0  0  0  0  0  0999 V2000
    2.5046    0.6004    1.3498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.4224    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107    1.4293   -0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841    1.4650   -1.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155    0.5183   -0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458    0.9946    0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4785    0.0313    0.8195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411   -0.8563   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.7867   -0.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8392   -0.8400    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248   -1.9039    0.4479 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983    1.3262   -1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960    2.4352   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456    0.4027   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9470    1.3732    1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1531    1.8659    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307   -0.6096    1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132   -1.1300   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117   -2.1736   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623   -0.9479    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3364   -2.6165   -0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  2  1  0
  3 12  1  0
  3 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
M  END
Download

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


  Mrv0541 05061312462D          

 11 11  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041561

> <DATABASE_NAME>
hmdb

> <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

> <FORMULA>
C6H10O5

> <MOLECULAR_WEIGHT>
162.1406

> <EXACT_MASS>
162.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.770425028364699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-2.1053283196666666

> <ALOGPS_LOGS>
0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.915026813043756

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.273124841754687

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9791727571875875

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
34.051700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.65e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

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

HMDB0041561
     RDKit          3D
D-1,5-Anhydrofructose
 21 21  0  0  0  0  0  0  0  0999 V2000
    2.5046    0.6004    1.3498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.4224    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107    1.4293   -0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841    1.4650   -1.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155    0.5183   -0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458    0.9946    0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4785    0.0313    0.8195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411   -0.8563   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.7867   -0.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8392   -0.8400    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248   -1.9039    0.4479 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983    1.3262   -1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960    2.4352   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456    0.4027   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9470    1.3732    1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1531    1.8659    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307   -0.6096    1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132   -1.1300   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117   -2.1736   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623   -0.9479    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3364   -2.6165   -0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  2  1  0
  3 12  1  0
  3 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
M  END
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PDB for HMDB0041561 (D-1,5-Anhydrofructose)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   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       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    4    7                                                       
CONECT    2    3   11                                                       
CONECT    3    2    5    8                                                  
CONECT    4    1    6   11                                                  
CONECT    5    3    6    9                                                  
CONECT    6    4    5   10                                                  
CONECT    7    1                                                            
CONECT    8    3                                                            
CONECT    9    5                                                            
CONECT   10    6                                                            
CONECT   11    2    4                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0041561 (D-1,5-Anhydrofructose)

COMPND    HMDB0041561
HETATM    1  O1  UNL     1       2.505   0.600   1.350  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.627   0.422   0.522  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.411   1.429  -0.513  1.00  0.00           C  
HETATM    4  O2  UNL     1       0.184   1.465  -1.081  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.715   0.518  -0.729  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.546   0.995   0.443  1.00  0.00           C  
HETATM    7  O3  UNL     1      -2.479   0.031   0.819  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.141  -0.856  -0.497  1.00  0.00           C  
HETATM    9  O4  UNL     1      -1.127  -1.787  -0.315  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.839  -0.840   0.653  1.00  0.00           C  
HETATM   11  O5  UNL     1       1.725  -1.904   0.448  1.00  0.00           O  
HETATM   12  H1  UNL     1       2.198   1.326  -1.284  1.00  0.00           H  
HETATM   13  H2  UNL     1       1.596   2.435  -0.032  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.446   0.403  -1.585  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.947   1.373   1.278  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.153   1.866   0.062  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.131  -0.610   1.485  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.413  -1.130  -1.422  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.512  -2.174  -1.115  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.362  -0.948   1.631  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.336  -2.616  -0.117  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4   12   13
CONECT    4    5
CONECT    5    6    8   14
CONECT    6    7   15   16
CONECT    7   17
CONECT    8    9   10   18
CONECT    9   19
CONECT   10   11   20
CONECT   11   21
END
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SMILES for HMDB0041561 (D-1,5-Anhydrofructose)

OCC1OCC(=O)C(O)C1O
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INCHI for HMDB0041561 (D-1,5-Anhydrofructose)

InChI=1S/C6H10O5/c7-1-4-6(10)5(9)3(8)2-11-4/h4-7,9-10H,1-2H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,5-anhydro-D-FructoseHMDB
1,5-AnhydrofructoseHMDB
15-anhydro-D-FRUCTOSEHMDB
1:5-anhydro-D-FructoseHMDB
Chemical FormulaC6H10O5
Average Molecular Weight162.1406
Monoisotopic Molecular Weight162.05282343
IUPAC Name4,5-dihydroxy-6-(hydroxymethyl)oxan-3-one
Traditional Name4,5-dihydroxy-6-(hydroxymethyl)oxan-3-one
CAS Registry Number75414-43-6
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 KeyOCLOLUFOLJIQDC-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxanes
Sub ClassNot Available
Direct ParentOxanes
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 FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point107 - 112 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility965 g/LALOGPS
logP-1.8ALOGPS
logP-2.1ChemAxon
logS0.77ALOGPS
pKa (Strongest Acidic)11.27ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.05 m³·mol⁻¹ChemAxon
Polarizability14.77 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+134.45731661259
DarkChem[M-H]-130.96831661259
DeepCCS[M+H]+137.57930932474
DeepCCS[M-H]-134.86230932474
DeepCCS[M-2H]-171.72630932474
DeepCCS[M+Na]+146.81530932474
AllCCS[M+H]+135.532859911
AllCCS[M+H-H2O]+131.032859911
AllCCS[M+NH4]+139.732859911
AllCCS[M+Na]+140.832859911
AllCCS[M-H]-128.332859911
AllCCS[M+Na-2H]-129.532859911
AllCCS[M+HCOO]-131.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 1.56 minutes32390414
Predicted by Siyang on May 30, 20229.4337 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.21 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid160.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
D-1,5-AnhydrofructoseOCC1OCC(=O)C(O)C1O3221.2Standard polar33892256
D-1,5-AnhydrofructoseOCC1OCC(=O)C(O)C1O1555.8Standard non polar33892256
D-1,5-AnhydrofructoseOCC1OCC(=O)C(O)C1O1438.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
D-1,5-Anhydrofructose,1TMS,isomer #1C[Si](C)(C)OCC1OCC(=O)C(O)C1O1648.8Semi standard non polar33892256
D-1,5-Anhydrofructose,1TMS,isomer #2C[Si](C)(C)OC1C(=O)COC(CO)C1O1645.7Semi standard non polar33892256
D-1,5-Anhydrofructose,1TMS,isomer #3C[Si](C)(C)OC1C(CO)OCC(=O)C1O1639.1Semi standard non polar33892256
D-1,5-Anhydrofructose,1TMS,isomer #4C[Si](C)(C)OC1=C(O)C(O)C(CO)OC11646.6Semi standard non polar33892256
D-1,5-Anhydrofructose,1TMS,isomer #5C[Si](C)(C)OC1=COC(CO)C(O)C1O1686.3Semi standard non polar33892256
D-1,5-Anhydrofructose,2TMS,isomer #1C[Si](C)(C)OCC1OCC(=O)C(O[Si](C)(C)C)C1O1723.9Semi standard non polar33892256
D-1,5-Anhydrofructose,2TMS,isomer #2C[Si](C)(C)OCC1OCC(=O)C(O)C1O[Si](C)(C)C1703.9Semi standard non polar33892256
D-1,5-Anhydrofructose,2TMS,isomer #3C[Si](C)(C)OCC1OCC(O[Si](C)(C)C)=C(O)C1O1654.5Semi standard non polar33892256
D-1,5-Anhydrofructose,2TMS,isomer #4C[Si](C)(C)OCC1OC=C(O[Si](C)(C)C)C(O)C1O1715.1Semi standard non polar33892256
D-1,5-Anhydrofructose,2TMS,isomer #5C[Si](C)(C)OC1C(=O)COC(CO)C1O[Si](C)(C)C1667.9Semi standard non polar33892256
D-1,5-Anhydrofructose,2TMS,isomer #6C[Si](C)(C)OC1=C(O[Si](C)(C)C)C(O)C(CO)OC11681.0Semi standard non polar33892256
D-1,5-Anhydrofructose,2TMS,isomer #7C[Si](C)(C)OC1=COC(CO)C(O)C1O[Si](C)(C)C1691.8Semi standard non polar33892256
D-1,5-Anhydrofructose,2TMS,isomer #8C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)C(CO)OC11661.5Semi standard non polar33892256
D-1,5-Anhydrofructose,2TMS,isomer #9C[Si](C)(C)OC1=COC(CO)C(O[Si](C)(C)C)C1O1680.8Semi standard non polar33892256
D-1,5-Anhydrofructose,3TMS,isomer #1C[Si](C)(C)OCC1OCC(=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C1765.1Semi standard non polar33892256
D-1,5-Anhydrofructose,3TMS,isomer #2C[Si](C)(C)OCC1OCC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C1O1754.0Semi standard non polar33892256
D-1,5-Anhydrofructose,3TMS,isomer #3C[Si](C)(C)OCC1OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O1734.5Semi standard non polar33892256
D-1,5-Anhydrofructose,3TMS,isomer #4C[Si](C)(C)OCC1OCC(O[Si](C)(C)C)=C(O)C1O[Si](C)(C)C1737.4Semi standard non polar33892256
D-1,5-Anhydrofructose,3TMS,isomer #5C[Si](C)(C)OCC1OC=C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C1746.9Semi standard non polar33892256
D-1,5-Anhydrofructose,3TMS,isomer #6C[Si](C)(C)OC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)OC11733.6Semi standard non polar33892256
D-1,5-Anhydrofructose,3TMS,isomer #7C[Si](C)(C)OC1=COC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C1705.9Semi standard non polar33892256
D-1,5-Anhydrofructose,4TMS,isomer #1C[Si](C)(C)OCC1OCC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C1O[Si](C)(C)C1857.0Semi standard non polar33892256
D-1,5-Anhydrofructose,4TMS,isomer #1C[Si](C)(C)OCC1OCC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C1O[Si](C)(C)C1841.1Standard non polar33892256
D-1,5-Anhydrofructose,4TMS,isomer #2C[Si](C)(C)OCC1OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C1784.4Semi standard non polar33892256
D-1,5-Anhydrofructose,4TMS,isomer #2C[Si](C)(C)OCC1OC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C1748.7Standard non polar33892256
D-1,5-Anhydrofructose,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OCC(=O)C(O)C1O1935.3Semi standard non polar33892256
D-1,5-Anhydrofructose,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C(=O)COC(CO)C1O1894.5Semi standard non polar33892256
D-1,5-Anhydrofructose,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C(CO)OCC(=O)C1O1882.8Semi standard non polar33892256
D-1,5-Anhydrofructose,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=C(O)C(O)C(CO)OC11934.5Semi standard non polar33892256
D-1,5-Anhydrofructose,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=COC(CO)C(O)C1O1942.0Semi standard non polar33892256
D-1,5-Anhydrofructose,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OCC(=O)C(O[Si](C)(C)C(C)(C)C)C1O2129.9Semi standard non polar33892256
D-1,5-Anhydrofructose,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OCC(=O)C(O)C1O[Si](C)(C)C(C)(C)C2126.1Semi standard non polar33892256
D-1,5-Anhydrofructose,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OCC(O[Si](C)(C)C(C)(C)C)=C(O)C1O2177.5Semi standard non polar33892256
D-1,5-Anhydrofructose,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC=C(O[Si](C)(C)C(C)(C)C)C(O)C1O2146.9Semi standard non polar33892256
D-1,5-Anhydrofructose,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C(=O)COC(CO)C1O[Si](C)(C)C(C)(C)C2092.8Semi standard non polar33892256
D-1,5-Anhydrofructose,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)OC12194.1Semi standard non polar33892256
D-1,5-Anhydrofructose,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=COC(CO)C(O)C1O[Si](C)(C)C(C)(C)C2151.7Semi standard non polar33892256
D-1,5-Anhydrofructose,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)OC12171.0Semi standard non polar33892256
D-1,5-Anhydrofructose,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=COC(CO)C(O[Si](C)(C)C(C)(C)C)C1O2125.4Semi standard non polar33892256
D-1,5-Anhydrofructose,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OCC(=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C2380.1Semi standard non polar33892256
D-1,5-Anhydrofructose,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OCC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C1O2424.7Semi standard non polar33892256
D-1,5-Anhydrofructose,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O2377.5Semi standard non polar33892256
D-1,5-Anhydrofructose,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OCC(O[Si](C)(C)C(C)(C)C)=C(O)C1O[Si](C)(C)C(C)(C)C2435.5Semi standard non polar33892256
D-1,5-Anhydrofructose,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC1OC=C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C2388.2Semi standard non polar33892256
D-1,5-Anhydrofructose,3TBDMS,isomer #6CC(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)OC12423.3Semi standard non polar33892256
D-1,5-Anhydrofructose,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=COC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C2361.5Semi standard non polar33892256
D-1,5-Anhydrofructose,4TBDMS,isomer #1CC(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)C2687.8Semi standard non polar33892256
D-1,5-Anhydrofructose,4TBDMS,isomer #1CC(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)C2579.1Standard non polar33892256
D-1,5-Anhydrofructose,4TBDMS,isomer #2CC(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)C2618.1Semi standard non polar33892256
D-1,5-Anhydrofructose,4TBDMS,isomer #2CC(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)C2454.8Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9400000000-6a2c86d0cbf668aaa2162017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (3 TMS) - 70eV, Positivesplash10-0l90-7679000000-3923b2f90f522329a8b42017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (TMS_3_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (TMS_3_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-1,5-Anhydrofructose GC-MS (TMS_3_7) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-1,5-Anhydrofructose 10V, Positive-QTOFsplash10-03di-0900000000-cbe44c73ecfc238d255e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-1,5-Anhydrofructose 20V, Positive-QTOFsplash10-01r2-2900000000-f11ae6616ad28f125f1f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-1,5-Anhydrofructose 40V, Positive-QTOFsplash10-05i0-9200000000-598cdf214a959b4a72dd2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-1,5-Anhydrofructose 10V, Negative-QTOFsplash10-03di-0900000000-4b04da39ac44570641872015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-1,5-Anhydrofructose 20V, Negative-QTOFsplash10-03kc-5900000000-fdc01e18caf26a201fd02015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-1,5-Anhydrofructose 40V, Negative-QTOFsplash10-0596-9100000000-17bf9cfa9059c522cc052015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-1,5-Anhydrofructose 10V, Positive-QTOFsplash10-002b-1900000000-02ae91769dbc165f30182021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-1,5-Anhydrofructose 20V, Positive-QTOFsplash10-0006-9200000000-0b24953b8d41b06d77632021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-1,5-Anhydrofructose 40V, Positive-QTOFsplash10-0a4m-9000000000-9d49bc1adeb9e85ce4262021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-1,5-Anhydrofructose 10V, Negative-QTOFsplash10-03di-3900000000-ef775adc910ef296b1182021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-1,5-Anhydrofructose 20V, Negative-QTOFsplash10-052f-9300000000-d16a00537ef6bdc9a3e42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-1,5-Anhydrofructose 40V, Negative-QTOFsplash10-0006-9000000000-3c4b071f6d1101854b402021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021549
KNApSAcK IDNot Available
Chemspider ID11479177
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14299935
PDB IDNot Available
ChEBI ID168816
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). 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 + NADPHdetails