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Showing metabocard for D-Quinovose (HMDB0247051)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:04:06 UTC
Update Date2021-09-26 22:56:30 UTC
HMDB IDHMDB0247051
Secondary Accession NumbersNone
Metabolite Identification
Common NameD-Quinovose
Descriptionβ-L-fucopyranose belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. β-L-fucopyranose exists in all living organisms, ranging from bacteria to humans. Based on a literature review very few articles have been published on β-L-fucopyranose. This compound has been identified in human blood as reported by (PMID: 31557052 ). D-quinovose is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically D-Quinovose 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0247051 (D-Quinovose)


  Mrv1652308171913392D          

 11 11  0  0  0  0            999 V2000
    2.1434    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
    0.0000    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
    0.7145   -0.4125    0.0000 C   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
    0.7145   -1.2375    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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  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  6  1  0  0  0  0
M  END
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3D MOL for HMDB0247051 (D-Quinovose)

HMDB0259595
     RDKit          3D
6-Deoxy-beta-L-glucopyranose
 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.6039    0.6009   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104    0.5424    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522    1.2770   -0.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082    1.2332   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511    2.0490    0.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043   -0.1339   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8277   -0.0600   -0.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648   -1.0660    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065   -0.9351    1.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7078   -0.9073    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016   -1.7793    0.7972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158    0.4135    0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518    1.5401   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518   -0.2284   -0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9905    0.9107    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823    1.6839   -1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    2.5056    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658   -0.5852   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -0.8233   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414   -2.1133    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546   -0.2948    2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536   -1.1366   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319   -2.6930    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
M  END
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3D SDF for HMDB0247051 (D-Quinovose)


  Mrv1652308171913392D          

 11 11  0  0  0  0            999 V2000
    2.1434    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
    0.0000    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
    0.7145   -0.4125    0.0000 C   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
    0.7145   -1.2375    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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  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  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247051

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3

> <INCHI_KEY>
SHZGCJCMOBCMKK-UHFFFAOYSA-N

> <FORMULA>
C6H12O5

> <MOLECULAR_WEIGHT>
164.157

> <EXACT_MASS>
164.068473486

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.336269846632677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methyloxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-1.885629251333333

> <ALOGPS_LOGS>
0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.724419195509512

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.30218058050956

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121738272477764

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
34.37969999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.27e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methyloxane-2,3,4,5-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0247051 (D-Quinovose)

HMDB0259595
     RDKit          3D
6-Deoxy-beta-L-glucopyranose
 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.6039    0.6009   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104    0.5424    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522    1.2770   -0.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082    1.2332   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511    2.0490    0.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043   -0.1339   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8277   -0.0600   -0.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648   -1.0660    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065   -0.9351    1.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7078   -0.9073    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016   -1.7793    0.7972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158    0.4135    0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518    1.5401   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518   -0.2284   -0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9905    0.9107    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823    1.6839   -1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    2.5056    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658   -0.5852   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -0.8233   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414   -2.1133    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546   -0.2948    2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536   -1.1366   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319   -2.6930    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
M  END
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PDB for HMDB0247051 (D-Quinovose)

HEADER    PROTEIN                                 17-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-AUG-19         0                                  
HETATM    1  C   UNK     0       4.001   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       0.000   1.540   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.334  -2.310   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    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5   10   11                                                  
CONECT    7    3                                                            
CONECT    8    4                                                            
CONECT    9    5                                                            
CONECT   10    6                                                            
CONECT   11    2    6                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0247051 (D-Quinovose)

COMPND    HMDB0250794
HETATM    1  C1  UNL     1      -2.396  -1.039  -0.273  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.991  -0.576  -0.236  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.170  -1.483   0.474  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.064  -0.917   0.735  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.072  -1.896   0.819  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.455   0.084  -0.317  1.00  0.00           C  
HETATM    7  O3  UNL     1       2.750   0.528  -0.067  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.550   1.306  -0.183  1.00  0.00           C  
HETATM    9  O4  UNL     1       1.106   2.260   0.636  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.776   0.772   0.367  1.00  0.00           C  
HETATM   11  O5  UNL     1      -1.771   1.678   0.147  1.00  0.00           O  
HETATM   12  H1  UNL     1      -3.118  -0.446   0.290  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.784  -1.143  -1.317  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.450  -2.082   0.154  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.596  -0.588  -1.291  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.096  -0.382   1.715  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.868  -2.550   0.123  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.445  -0.321  -1.339  1.00  0.00           H  
HETATM   19  H8  UNL     1       3.418  -0.061  -0.502  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.327   1.672  -1.209  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.066   3.141   0.202  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.645   0.651   1.460  1.00  0.00           H  
HETATM   23  H12 UNL     1      -2.522   1.392  -0.388  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   10   15
CONECT    3    4
CONECT    4    5    6   16
CONECT    5   17
CONECT    6    7    8   18
CONECT    7   19
CONECT    8    9   10   20
CONECT    9   21
CONECT   10   11   22
CONECT   11   23
END
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SMILES for HMDB0247051 (D-Quinovose)

CC1OC(O)C(O)C(O)C1O
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INCHI for HMDB0247051 (D-Quinovose)

InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H12O5
Average Molecular Weight164.157
Monoisotopic Molecular Weight164.068473486
IUPAC Name6-methyloxane-2,3,4,5-tetrol
Traditional Name6-methyloxane-2,3,4,5-tetrol
CAS Registry NumberNot Available
SMILES
CC1OC(O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3
InChI KeySHZGCJCMOBCMKK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentHexoses
Alternative Parents
Substituents
  • Hexose monosaccharide
  • Oxane
  • Secondary alcohol
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Hydrocarbon derivative
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2.4ALOGPS
logP-1.9ChemAxon
logS0.7ALOGPS
pKa (Strongest Acidic)11.3ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area90.15 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity34.38 m³·mol⁻¹ChemAxon
Polarizability15.34 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
DeepCCS[M+H]+136.41530932474
DeepCCS[M-H]-133.42530932474
DeepCCS[M-2H]-170.36430932474
DeepCCS[M+Na]+145.54530932474
AllCCS[M+H]+138.032859911
AllCCS[M+H-H2O]+133.632859911
AllCCS[M+NH4]+142.232859911
AllCCS[M+Na]+143.332859911
AllCCS[M-H]-129.532859911
AllCCS[M+Na-2H]-130.832859911
AllCCS[M+HCOO]-132.432859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
D-Quinovose,1TMS,isomer #1CC1OC(O[Si](C)(C)C)C(O)C(O)C1O1578.0Semi standard non polar33892256
D-Quinovose,1TMS,isomer #1CC1OC(O[Si](C)(C)C)C(O)C(O)C1O1367.1Standard non polar33892256
D-Quinovose,1TMS,isomer #1CC1OC(O[Si](C)(C)C)C(O)C(O)C1O2330.1Standard polar33892256
D-Quinovose,1TMS,isomer #2CC1OC(O)C(O[Si](C)(C)C)C(O)C1O1579.0Semi standard non polar33892256
D-Quinovose,1TMS,isomer #2CC1OC(O)C(O[Si](C)(C)C)C(O)C1O1366.0Standard non polar33892256
D-Quinovose,1TMS,isomer #2CC1OC(O)C(O[Si](C)(C)C)C(O)C1O2385.9Standard polar33892256
D-Quinovose,1TMS,isomer #3CC1OC(O)C(O)C(O[Si](C)(C)C)C1O1606.4Semi standard non polar33892256
D-Quinovose,1TMS,isomer #3CC1OC(O)C(O)C(O[Si](C)(C)C)C1O1360.4Standard non polar33892256
D-Quinovose,1TMS,isomer #3CC1OC(O)C(O)C(O[Si](C)(C)C)C1O2355.1Standard polar33892256
D-Quinovose,1TMS,isomer #4CC1OC(O)C(O)C(O)C1O[Si](C)(C)C1604.2Semi standard non polar33892256
D-Quinovose,1TMS,isomer #4CC1OC(O)C(O)C(O)C1O[Si](C)(C)C1364.7Standard non polar33892256
D-Quinovose,1TMS,isomer #4CC1OC(O)C(O)C(O)C1O[Si](C)(C)C2402.7Standard polar33892256
D-Quinovose,2TMS,isomer #1CC1OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O1598.3Semi standard non polar33892256
D-Quinovose,2TMS,isomer #1CC1OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O1495.0Standard non polar33892256
D-Quinovose,2TMS,isomer #1CC1OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O2009.0Standard polar33892256
D-Quinovose,2TMS,isomer #2CC1OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O1602.4Semi standard non polar33892256
D-Quinovose,2TMS,isomer #2CC1OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O1513.9Standard non polar33892256
D-Quinovose,2TMS,isomer #2CC1OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O2041.5Standard polar33892256
D-Quinovose,2TMS,isomer #3CC1OC(O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C1609.9Semi standard non polar33892256
D-Quinovose,2TMS,isomer #3CC1OC(O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C1488.4Standard non polar33892256
D-Quinovose,2TMS,isomer #3CC1OC(O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C1962.4Standard polar33892256
D-Quinovose,2TMS,isomer #4CC1OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O1590.5Semi standard non polar33892256
D-Quinovose,2TMS,isomer #4CC1OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O1521.4Standard non polar33892256
D-Quinovose,2TMS,isomer #4CC1OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2074.2Standard polar33892256
D-Quinovose,2TMS,isomer #5CC1OC(O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C1618.2Semi standard non polar33892256
D-Quinovose,2TMS,isomer #5CC1OC(O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C1519.8Standard non polar33892256
D-Quinovose,2TMS,isomer #5CC1OC(O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2086.0Standard polar33892256
D-Quinovose,2TMS,isomer #6CC1OC(O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C1591.0Semi standard non polar33892256
D-Quinovose,2TMS,isomer #6CC1OC(O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C1499.2Standard non polar33892256
D-Quinovose,2TMS,isomer #6CC1OC(O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C1982.7Standard polar33892256
D-Quinovose,3TMS,isomer #1CC1OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O1655.8Semi standard non polar33892256
D-Quinovose,3TMS,isomer #1CC1OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O1617.3Standard non polar33892256
D-Quinovose,3TMS,isomer #1CC1OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O1842.4Standard polar33892256
D-Quinovose,3TMS,isomer #2CC1OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C1667.3Semi standard non polar33892256
D-Quinovose,3TMS,isomer #2CC1OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C1627.9Standard non polar33892256
D-Quinovose,3TMS,isomer #2CC1OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C1824.0Standard polar33892256
D-Quinovose,3TMS,isomer #3CC1OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C1645.3Semi standard non polar33892256
D-Quinovose,3TMS,isomer #3CC1OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C1625.4Standard non polar33892256
D-Quinovose,3TMS,isomer #3CC1OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C1792.2Standard polar33892256
D-Quinovose,3TMS,isomer #4CC1OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C1658.2Semi standard non polar33892256
D-Quinovose,3TMS,isomer #4CC1OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C1636.8Standard non polar33892256
D-Quinovose,3TMS,isomer #4CC1OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C1837.9Standard polar33892256
D-Quinovose,4TMS,isomer #1CC1OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C1752.8Semi standard non polar33892256
D-Quinovose,4TMS,isomer #1CC1OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C1648.5Standard non polar33892256
D-Quinovose,4TMS,isomer #1CC1OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C1624.5Standard polar33892256
D-Quinovose,1TBDMS,isomer #1CC1OC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O1817.8Semi standard non polar33892256
D-Quinovose,1TBDMS,isomer #1CC1OC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O1619.0Standard non polar33892256
D-Quinovose,1TBDMS,isomer #1CC1OC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O2455.5Standard polar33892256
D-Quinovose,1TBDMS,isomer #2CC1OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O1823.0Semi standard non polar33892256
D-Quinovose,1TBDMS,isomer #2CC1OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O1605.4Standard non polar33892256
D-Quinovose,1TBDMS,isomer #2CC1OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O2510.0Standard polar33892256
D-Quinovose,1TBDMS,isomer #3CC1OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O1838.2Semi standard non polar33892256
D-Quinovose,1TBDMS,isomer #3CC1OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O1617.8Standard non polar33892256
D-Quinovose,1TBDMS,isomer #3CC1OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O2481.4Standard polar33892256
D-Quinovose,1TBDMS,isomer #4CC1OC(O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C1853.2Semi standard non polar33892256
D-Quinovose,1TBDMS,isomer #4CC1OC(O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C1598.4Standard non polar33892256
D-Quinovose,1TBDMS,isomer #4CC1OC(O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C2504.8Standard polar33892256
D-Quinovose,2TBDMS,isomer #1CC1OC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O2025.6Semi standard non polar33892256
D-Quinovose,2TBDMS,isomer #1CC1OC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O1962.1Standard non polar33892256
D-Quinovose,2TBDMS,isomer #1CC1OC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O2252.9Standard polar33892256
D-Quinovose,2TBDMS,isomer #2CC1OC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O2018.9Semi standard non polar33892256
D-Quinovose,2TBDMS,isomer #2CC1OC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O1988.9Standard non polar33892256
D-Quinovose,2TBDMS,isomer #2CC1OC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O2274.4Standard polar33892256
D-Quinovose,2TBDMS,isomer #3CC1OC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C2027.9Semi standard non polar33892256
D-Quinovose,2TBDMS,isomer #3CC1OC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C1956.9Standard non polar33892256
D-Quinovose,2TBDMS,isomer #3CC1OC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C2216.2Standard polar33892256
D-Quinovose,2TBDMS,isomer #4CC1OC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O2014.2Semi standard non polar33892256
D-Quinovose,2TBDMS,isomer #4CC1OC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O1990.6Standard non polar33892256
D-Quinovose,2TBDMS,isomer #4CC1OC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O2304.5Standard polar33892256
D-Quinovose,2TBDMS,isomer #5CC1OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C2034.4Semi standard non polar33892256
D-Quinovose,2TBDMS,isomer #5CC1OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C1981.4Standard non polar33892256
D-Quinovose,2TBDMS,isomer #5CC1OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C2308.8Standard polar33892256
D-Quinovose,2TBDMS,isomer #6CC1OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C2030.1Semi standard non polar33892256
D-Quinovose,2TBDMS,isomer #6CC1OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C1958.1Standard non polar33892256
D-Quinovose,2TBDMS,isomer #6CC1OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C2227.1Standard polar33892256
D-Quinovose,3TBDMS,isomer #1CC1OC(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)C1O2274.2Semi standard non polar33892256
D-Quinovose,3TBDMS,isomer #1CC1OC(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)C1O2252.9Standard non polar33892256
D-Quinovose,3TBDMS,isomer #1CC1OC(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)C1O2230.9Standard polar33892256
D-Quinovose,3TBDMS,isomer #2CC1OC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C2292.9Semi standard non polar33892256
D-Quinovose,3TBDMS,isomer #2CC1OC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C2289.3Standard non polar33892256
D-Quinovose,3TBDMS,isomer #2CC1OC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C2219.4Standard polar33892256
D-Quinovose,3TBDMS,isomer #3CC1OC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C2296.9Semi standard non polar33892256
D-Quinovose,3TBDMS,isomer #3CC1OC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C2268.8Standard non polar33892256
D-Quinovose,3TBDMS,isomer #3CC1OC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C2188.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-methyloxane-2,3,4,5-tetrol GC-MS (4 TMS) - 70eV, Positivesplash10-002r-9346400000-7524daf3b04caf0c441a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-methyloxane-2,3,4,5-tetrol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4j-9500000000-cfa9e0d8f1f20b29e5d82017-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-methyloxane-2,3,4,5-tetrol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-methyloxane-2,3,4,5-tetrol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-methyloxane-2,3,4,5-tetrol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-methyloxane-2,3,4,5-tetrol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-methyloxane-2,3,4,5-tetrol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-methyloxane-2,3,4,5-tetrol GC-MS (TBDMS_3_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-methyloxane-2,3,4,5-tetrol GC-MS (TBDMS_4_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Quinovose 10V, Positive-QTOFsplash10-014i-1900000000-73abedcfedce730de9242015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Quinovose 20V, Positive-QTOFsplash10-014j-1900000000-5f2bd8fc908e0f2d17d82015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Quinovose 40V, Positive-QTOFsplash10-0a4s-9000000000-4ae8072a5651434f44b42015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Quinovose 10V, Negative-QTOFsplash10-03di-3900000000-e7a20de995c932bdb5d12015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Quinovose 20V, Negative-QTOFsplash10-03dj-6900000000-03f10dd2373a0985cc0e2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Quinovose 40V, Negative-QTOFsplash10-0a4i-9000000000-1ef6b887ff1a4477de1f2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Quinovose 10V, Negative-QTOFsplash10-03di-2900000000-39b12ef61b5dc955b65a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Quinovose 20V, Negative-QTOFsplash10-052f-9200000000-b035b501120515e5ba702021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Quinovose 40V, Negative-QTOFsplash10-0a4i-9000000000-b4e3f8e66eccd71547b02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Quinovose 10V, Positive-QTOFsplash10-016s-0900000000-1b35b25727b8097815572021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Quinovose 20V, Positive-QTOFsplash10-0002-9400000000-d296c72cacbcd6d61db12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Quinovose 40V, Positive-QTOFsplash10-0a4j-9000000000-daa4eb13673f38090d732021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB083658
KNApSAcK IDNot Available
Chemspider ID817
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound840
PDB IDNot Available
ChEBI IDNot Available
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. 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 ]