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Showing metabocard for 2-Deoxyglucose (HMDB0062477)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 02:04:56 UTC
Update Date2023-02-21 17:30:55 UTC
HMDB IDHMDB0062477
Secondary Accession Numbers
  • HMDB62477
Metabolite Identification
Common Name2-Deoxyglucose
Description2-Deoxyglucose, also known as 2-deoxy-D-mannose or D-2DGLC, belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. 2-Deoxyglucose is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1677000655
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062477 (2-Deoxyglucose)


  Mrv1652306111716292D          
Written by jPsi
 11 10  0  0  0  0            999 V2000
   51.9245   51.3612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   51.2096   51.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   50.4947   51.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.7795   51.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.0646   51.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   51.2096   52.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   52.6394   51.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   53.3546   51.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.0695   51.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   52.6394   52.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   51.9245   50.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  1  0  0  0
  2  3  1  0  0  0  0
  2  6  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  6  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for HMDB0062477 (2-Deoxyglucose)

HMDB0062477
     RDKit          3D
2-Deoxyglucose
 23 22  0  0  0  0  0  0  0  0999 V2000
    3.2075   -0.7474   -0.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021   -1.1182   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5132   -0.7899    0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472    0.5760    0.8103 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0643    1.4481    0.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207    0.9628   -0.2846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2037    2.3710   -0.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919    0.4083   -0.1900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9448    0.5247    1.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848   -0.8462   -0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892   -1.9642   -0.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5014   -1.7214   -1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213   -1.6149    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152   -0.7627    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366    0.8520    1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2263    1.3769   -0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818    0.9071   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774    2.3547    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374    1.1947   -0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401    0.5588    0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1616   -0.8066   -1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917   -0.9709   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735   -2.1928    0.5036 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
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  1
  5 16  1  0
  6 17  1  6
  7 18  1  0
  8 19  1  6
  9 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
M  END
Download

3D SDF for HMDB0062477 (2-Deoxyglucose)


  Mrv1652306111716292D          
Written by jPsi
 11 10  0  0  0  0            999 V2000
   51.9245   51.3612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   51.2096   51.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   50.4947   51.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.7795   51.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.0646   51.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   51.2096   52.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   52.6394   51.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   53.3546   51.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.0695   51.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   52.6394   52.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   51.9245   50.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  1  0  0  0
  2  3  1  0  0  0  0
  2  6  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  6  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062477

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1

> <INCHI_KEY>
VRYALKFFQXWPIH-PBXRRBTRSA-N

> <FORMULA>
C6H12O5

> <MOLECULAR_WEIGHT>
164.157

> <EXACT_MASS>
164.068473486

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.471398468757869

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5R)-3,4,5,6-tetrahydroxyhexanal

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
-2.8532021023333334

> <ALOGPS_LOGS>
0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.840148047858563

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.838305625722821

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9741550015324414

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
36.0074

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.79e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deoxyglucose

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062477 (2-Deoxyglucose)

HMDB0062477
     RDKit          3D
2-Deoxyglucose
 23 22  0  0  0  0  0  0  0  0999 V2000
    3.2075   -0.7474   -0.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021   -1.1182   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5132   -0.7899    0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472    0.5760    0.8103 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0643    1.4481    0.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207    0.9628   -0.2846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2037    2.3710   -0.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919    0.4083   -0.1900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9448    0.5247    1.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848   -0.8462   -0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892   -1.9642   -0.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5014   -1.7214   -1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213   -1.6149    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152   -0.7627    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366    0.8520    1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2263    1.3769   -0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818    0.9071   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774    2.3547    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374    1.1947   -0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401    0.5588    0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1616   -0.8066   -1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917   -0.9709   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735   -2.1928    0.5036 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
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  1
  5 16  1  0
  6 17  1  6
  7 18  1  0
  8 19  1  6
  9 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
M  END
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PDB for HMDB0062477 (2-Deoxyglucose)

HEADER    PROTEIN                                 11-JUN-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-JUN-17         0                                  
HETATM    1  C   UNK     0      96.926  95.874   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      95.591  96.643   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      94.257  95.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      92.922  96.643   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      91.587  95.874   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      95.591  98.184   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      98.260  96.643   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      99.595  95.874   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     100.930  96.643   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      98.260  98.184   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      96.926  94.333   0.000  0.00  0.00           O+0
CONECT    1    2    7   11                                                  
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    2                                                            
CONECT    7    1    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7                                                            
CONECT   11    1                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0062477 (2-Deoxyglucose)

COMPND    HMDB0062477
HETATM    1  O1  UNL     1       3.207  -0.747  -0.907  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.102  -1.118  -0.567  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.513  -0.790   0.747  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.947   0.576   0.810  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.064   1.448   0.560  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.021   0.963  -0.285  1.00  0.00           C  
HETATM    7  O3  UNL     1      -0.204   2.371  -0.004  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.392   0.408  -0.190  1.00  0.00           C  
HETATM    9  O4  UNL     1      -1.945   0.525   1.060  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.685  -0.846  -0.935  1.00  0.00           C  
HETATM   11  O5  UNL     1      -1.289  -1.964  -0.258  1.00  0.00           O  
HETATM   12  H1  UNL     1       1.501  -1.721  -1.247  1.00  0.00           H  
HETATM   13  H2  UNL     1       0.921  -1.615   1.104  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.415  -0.763   1.464  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.537   0.852   1.773  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.226   1.377  -0.416  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.382   0.907  -1.291  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.477   2.355   0.956  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.037   1.195  -0.798  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.940   0.559   0.987  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.162  -0.807  -1.933  1.00  0.00           H  
HETATM   22  H11 UNL     1      -2.792  -0.971  -1.136  1.00  0.00           H  
HETATM   23  H12 UNL     1      -1.874  -2.193   0.504  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4   13   14
CONECT    4    5    6   15
CONECT    5   16
CONECT    6    7    8   17
CONECT    7   18
CONECT    8    9   10   19
CONECT    9   20
CONECT   10   11   21   22
CONECT   11   23
END
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SMILES for HMDB0062477 (2-Deoxyglucose)

OC[C@@H](O)[C@@H](O)[C@H](O)CC=O
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INCHI for HMDB0062477 (2-Deoxyglucose)

InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Deoxy-D-arabino-hexoseHMDB
2-Deoxy-D-mannoseHMDB
D-2DGLCHMDB
D-Arabino-2-deoxyhexoseHMDB
2 Deoxy D glucoseMeSH
2 DeoxyglucoseMeSH
2-Deoxy-D-glucoseMeSH
DeoxyglucoseMeSH
2 Desoxy D glucoseMeSH
2-Desoxy-D-glucoseMeSH
Chemical FormulaC6H12O5
Average Molecular Weight164.157
Monoisotopic Molecular Weight164.068473486
IUPAC Name(3R,4S,5R)-3,4,5,6-tetrahydroxyhexanal
Traditional Namedeoxyglucose
CAS Registry Number154-17-6
SMILES
OC[C@@H](O)[C@@H](O)[C@H](O)CC=O
InChI Identifier
InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1
InChI KeyVRYALKFFQXWPIH-PBXRRBTRSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Medium-chain aldehyde
  • Beta-hydroxy aldehyde
  • Alpha-hydrogen aldehyde
  • Secondary alcohol
  • Polyol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility379 g/lALOGPS
LogP-1.95ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2ALOGPS
logP-2.9ChemAxon
logS0.36ALOGPS
pKa (Strongest Acidic)12.84ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area97.99 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity36.01 m³·mol⁻¹ChemAxon
Polarizability15.47 ųChemAxon
Number of Rings0ChemAxon
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]+138.25831661259
DarkChem[M-H]-137.04231661259
DeepCCS[M+H]+139.15530932474
DeepCCS[M-H]-136.7630932474
DeepCCS[M-2H]-170.2230932474
DeepCCS[M+Na]+145.06830932474
AllCCS[M+H]+138.532859911
AllCCS[M+H-H2O]+134.632859911
AllCCS[M+NH4]+142.132859911
AllCCS[M+Na]+143.232859911
AllCCS[M-H]-131.032859911
AllCCS[M+Na-2H]-132.832859911
AllCCS[M+HCOO]-134.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-DeoxyglucoseOC[C@@H](O)[C@@H](O)[C@H](O)CC=O2970.1Standard polar33892256
2-DeoxyglucoseOC[C@@H](O)[C@@H](O)[C@H](O)CC=O1513.2Standard non polar33892256
2-DeoxyglucoseOC[C@@H](O)[C@@H](O)[C@H](O)CC=O1573.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Deoxyglucose,1TMS,isomer #1C[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O)CC=O1539.1Semi standard non polar33892256
2-Deoxyglucose,1TMS,isomer #2C[Si](C)(C)O[C@H](CO)[C@@H](O)[C@H](O)CC=O1513.9Semi standard non polar33892256
2-Deoxyglucose,1TMS,isomer #3C[Si](C)(C)O[C@H]([C@H](O)CO)[C@H](O)CC=O1506.8Semi standard non polar33892256
2-Deoxyglucose,1TMS,isomer #4C[Si](C)(C)O[C@H](CC=O)[C@H](O)[C@H](O)CO1533.0Semi standard non polar33892256
2-Deoxyglucose,1TMS,isomer #5C[Si](C)(C)OC=C[C@@H](O)[C@H](O)[C@H](O)CO1715.1Semi standard non polar33892256
2-Deoxyglucose,2TMS,isomer #1C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)CC=O1636.1Semi standard non polar33892256
2-Deoxyglucose,2TMS,isomer #10C[Si](C)(C)OC=C[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO1717.2Semi standard non polar33892256
2-Deoxyglucose,2TMS,isomer #2C[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)CC=O1633.8Semi standard non polar33892256
2-Deoxyglucose,2TMS,isomer #3C[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@@H](CC=O)O[Si](C)(C)C1657.7Semi standard non polar33892256
2-Deoxyglucose,2TMS,isomer #4C[Si](C)(C)OC=C[C@@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C1726.1Semi standard non polar33892256
2-Deoxyglucose,2TMS,isomer #5C[Si](C)(C)O[C@@H]([C@H](O)CC=O)[C@@H](CO)O[Si](C)(C)C1626.6Semi standard non polar33892256
2-Deoxyglucose,2TMS,isomer #6C[Si](C)(C)O[C@H](CO)[C@@H](O)[C@@H](CC=O)O[Si](C)(C)C1650.2Semi standard non polar33892256
2-Deoxyglucose,2TMS,isomer #7C[Si](C)(C)OC=C[C@@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C1722.2Semi standard non polar33892256
2-Deoxyglucose,2TMS,isomer #8C[Si](C)(C)O[C@H](CC=O)[C@H](O[Si](C)(C)C)[C@H](O)CO1633.2Semi standard non polar33892256
2-Deoxyglucose,2TMS,isomer #9C[Si](C)(C)OC=C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO1712.0Semi standard non polar33892256
2-Deoxyglucose,3TMS,isomer #1C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)CC=O1713.2Semi standard non polar33892256
2-Deoxyglucose,3TMS,isomer #10C[Si](C)(C)OC=C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO1760.3Semi standard non polar33892256
2-Deoxyglucose,3TMS,isomer #2C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H](CC=O)O[Si](C)(C)C1719.8Semi standard non polar33892256
2-Deoxyglucose,3TMS,isomer #3C[Si](C)(C)OC=C[C@@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C1769.8Semi standard non polar33892256
2-Deoxyglucose,3TMS,isomer #4C[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H](CC=O)O[Si](C)(C)C1706.5Semi standard non polar33892256
2-Deoxyglucose,3TMS,isomer #5C[Si](C)(C)OC=C[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C1775.8Semi standard non polar33892256
2-Deoxyglucose,3TMS,isomer #6C[Si](C)(C)OC=C[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C1782.0Semi standard non polar33892256
2-Deoxyglucose,3TMS,isomer #7C[Si](C)(C)O[C@H]([C@@H](CO)O[Si](C)(C)C)[C@@H](CC=O)O[Si](C)(C)C1695.0Semi standard non polar33892256
2-Deoxyglucose,3TMS,isomer #8C[Si](C)(C)OC=C[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C1776.1Semi standard non polar33892256
2-Deoxyglucose,3TMS,isomer #9C[Si](C)(C)OC=C[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C1786.1Semi standard non polar33892256
2-Deoxyglucose,4TMS,isomer #1C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](CC=O)O[Si](C)(C)C1744.2Semi standard non polar33892256
2-Deoxyglucose,4TMS,isomer #2C[Si](C)(C)OC=C[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C1800.1Semi standard non polar33892256
2-Deoxyglucose,4TMS,isomer #3C[Si](C)(C)OC=C[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C1818.4Semi standard non polar33892256
2-Deoxyglucose,4TMS,isomer #4C[Si](C)(C)OC=C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C1793.4Semi standard non polar33892256
2-Deoxyglucose,4TMS,isomer #5C[Si](C)(C)OC=C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C1791.3Semi standard non polar33892256
2-Deoxyglucose,5TMS,isomer #1C[Si](C)(C)OC=C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C1848.5Semi standard non polar33892256
2-Deoxyglucose,5TMS,isomer #1C[Si](C)(C)OC=C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C1831.3Standard non polar33892256
2-Deoxyglucose,5TMS,isomer #1C[Si](C)(C)OC=C[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C1788.2Standard polar33892256
2-Deoxyglucose,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O)CC=O1783.9Semi standard non polar33892256
2-Deoxyglucose,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@H](CO)[C@@H](O)[C@H](O)CC=O1765.4Semi standard non polar33892256
2-Deoxyglucose,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H]([C@H](O)CO)[C@H](O)CC=O1760.6Semi standard non polar33892256
2-Deoxyglucose,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@H](CC=O)[C@H](O)[C@H](O)CO1781.2Semi standard non polar33892256
2-Deoxyglucose,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC=C[C@@H](O)[C@H](O)[C@H](O)CO1951.5Semi standard non polar33892256
2-Deoxyglucose,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)CC=O2058.6Semi standard non polar33892256
2-Deoxyglucose,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO2140.8Semi standard non polar33892256
2-Deoxyglucose,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CC=O2065.0Semi standard non polar33892256
2-Deoxyglucose,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@@H](CC=O)O[Si](C)(C)C(C)(C)C2089.7Semi standard non polar33892256
2-Deoxyglucose,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC=C[C@@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C2158.5Semi standard non polar33892256
2-Deoxyglucose,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H]([C@H](O)CC=O)[C@@H](CO)O[Si](C)(C)C(C)(C)C2075.4Semi standard non polar33892256
2-Deoxyglucose,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@H](CO)[C@@H](O)[C@@H](CC=O)O[Si](C)(C)C(C)(C)C2098.3Semi standard non polar33892256
2-Deoxyglucose,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC=C[C@@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C2164.3Semi standard non polar33892256
2-Deoxyglucose,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)O[C@H](CC=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO2089.5Semi standard non polar33892256
2-Deoxyglucose,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC=C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO2159.4Semi standard non polar33892256
2-Deoxyglucose,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CC=O2352.7Semi standard non polar33892256
2-Deoxyglucose,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO2410.8Semi standard non polar33892256
2-Deoxyglucose,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](CC=O)O[Si](C)(C)C(C)(C)C2380.1Semi standard non polar33892256
2-Deoxyglucose,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=C[C@@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2387.2Semi standard non polar33892256
2-Deoxyglucose,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CC=O)O[Si](C)(C)C(C)(C)C2376.0Semi standard non polar33892256
2-Deoxyglucose,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC=C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C2424.0Semi standard non polar33892256
2-Deoxyglucose,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C2417.7Semi standard non polar33892256
2-Deoxyglucose,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)O[C@H]([C@@H](CO)O[Si](C)(C)C(C)(C)C)[C@@H](CC=O)O[Si](C)(C)C(C)(C)C2380.7Semi standard non polar33892256
2-Deoxyglucose,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC=C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C2421.8Semi standard non polar33892256
2-Deoxyglucose,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C2429.7Semi standard non polar33892256
2-Deoxyglucose,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CC=O)O[Si](C)(C)C(C)(C)C2592.6Semi standard non polar33892256
2-Deoxyglucose,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=C[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2641.6Semi standard non polar33892256
2-Deoxyglucose,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2658.9Semi standard non polar33892256
2-Deoxyglucose,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C2633.5Semi standard non polar33892256
2-Deoxyglucose,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C2631.6Semi standard non polar33892256
2-Deoxyglucose,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2841.8Semi standard non polar33892256
2-Deoxyglucose,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2688.4Standard non polar33892256
2-Deoxyglucose,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2329.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Deoxyglucose GC-MS (1 MEOX; 4 TMS)splash10-0q29-1951000000-06cc16a96806285451672014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Deoxyglucose GC-MS (1 MEOX; 4 TMS)splash10-0lkc-0951000000-39e56efe41d6473040e42014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Deoxyglucose GC-EI-TOF (Non-derivatized)splash10-0fr5-0920000000-5f7dfef22a1b59cae2842017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Deoxyglucose GC-EI-TOF (Non-derivatized)splash10-0ktb-0920000000-6f9638179f688d51022e2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Deoxyglucose GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ir0-9400000000-0d9dd630f3590782a74e2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Deoxyglucose GC-MS (4 TMS) - 70eV, Positivesplash10-054t-9258700000-0738ee18a80ba8e5b90a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Deoxyglucose GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Deoxyglucose GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Deoxyglucose 10V, Positive-QTOFsplash10-014j-3900000000-45865b9816a45604d8112015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Deoxyglucose 20V, Positive-QTOFsplash10-01ow-9200000000-7b5a5cbd361ec11efbbf2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Deoxyglucose 40V, Positive-QTOFsplash10-0707-9000000000-c9e6d3430eb1073f0d792015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Deoxyglucose 10V, Negative-QTOFsplash10-0w29-5900000000-90300437f9ab1170e5622015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Deoxyglucose 20V, Negative-QTOFsplash10-0k96-9400000000-a11cb0518964ee7a83dd2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Deoxyglucose 40V, Negative-QTOFsplash10-0006-9000000000-b4574a9d519fced6b3322015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Deoxyglucose 10V, Positive-QTOFsplash10-004i-6900000000-319e473c192f4b110b8d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Deoxyglucose 20V, Positive-QTOFsplash10-0006-9000000000-d161d9b754ebaeb29a742021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Deoxyglucose 40V, Positive-QTOFsplash10-0006-9000000000-0a62c56f2a4845f4d5972021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Deoxyglucose 10V, Negative-QTOFsplash10-08ml-9700000000-9df4724be189ef01f6552021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Deoxyglucose 20V, Negative-QTOFsplash10-0abc-9000000000-e85603d6bed71b3882e02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Deoxyglucose 40V, Negative-QTOFsplash10-0006-9000000000-4ed5058ebfd661cb8c612021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDDB08831
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID97292
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDeoxyglucose
METLIN IDNot Available
PubChem Compound108223
PDB IDNot Available
ChEBI ID15866
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. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.