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Showing metabocard for D-1-Deoxy-erythro-hexo-2,3-diulose (HMDB0029934)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:33:38 UTC
Update Date2022-03-07 02:52:21 UTC
HMDB IDHMDB0029934
Secondary Accession Numbers
  • HMDB29934
Metabolite Identification
Common NameD-1-Deoxy-erythro-hexo-2,3-diulose
DescriptionD-1-Deoxy-erythro-hexo-2,3-diulose belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms. Based on a literature review very few articles have been published on D-1-Deoxy-erythro-hexo-2,3-diulose.
Structure
Data?1563861913
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029934 (D-1-Deoxy-erythro-hexo-2,3-diulose)


  Mrv0541 05061304552D          

 11 11  0  0  0  0            999 V2000
    2.5035   -1.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186   -0.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936   -0.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9386   -0.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471    0.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540    1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3090    1.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581    1.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6061    0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735   -0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581    0.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029934 (D-1-Deoxy-erythro-hexo-2,3-diulose)

HMDB0029934
     RDKit          3D
D-1-Deoxy-erythro-hexo-2,3-diulose
 21 21  0  0  0  0  0  0  0  0999 V2000
    2.2447   -0.1093    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730   -0.9862    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461   -1.9572   -0.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577   -0.7570   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3934   -1.7545   -1.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6984   -0.8147    0.9894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924    0.3569    1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5648    0.9057   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4452    0.1039   -0.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464    0.6157   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929    0.5798   -2.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8985    0.9251    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183   -0.5564    2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3142   -0.0880    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408   -1.7976   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7268    1.1024    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.2513    1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013    1.9666   -0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7233   -0.6968   -0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838    1.3006   -0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679    1.4098   -2.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
  7 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 HMDB0029934 (D-1-Deoxy-erythro-hexo-2,3-diulose)


  Mrv0541 05061304552D          

 11 11  0  0  0  0            999 V2000
    2.5035   -1.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186   -0.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936   -0.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9386   -0.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471    0.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540    1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3090    1.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581    1.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6061    0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735   -0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581    0.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029934

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1(O)OCC(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O5/c1-3(7)6(10)5(9)4(8)2-11-6/h4-5,8-10H,2H2,1H3

> <INCHI_KEY>
DTUGXZBPWDHASD-UHFFFAOYSA-N

> <FORMULA>
C6H10O5

> <MOLECULAR_WEIGHT>
162.1406

> <EXACT_MASS>
162.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.522167933343903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2,3,4-trihydroxyoxolan-2-yl)ethan-1-one

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-1.3255750976666667

> <ALOGPS_LOGS>
0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.770083089427608

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.359973504167945

> <JCHEM_PKA_STRONGEST_BASIC>
-3.570499673412728

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
33.8919

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.64e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,3,4-trihydroxyoxolan-2-yl)ethanone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029934 (D-1-Deoxy-erythro-hexo-2,3-diulose)

HMDB0029934
     RDKit          3D
D-1-Deoxy-erythro-hexo-2,3-diulose
 21 21  0  0  0  0  0  0  0  0999 V2000
    2.2447   -0.1093    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730   -0.9862    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461   -1.9572   -0.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577   -0.7570   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3934   -1.7545   -1.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6984   -0.8147    0.9894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924    0.3569    1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5648    0.9057   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4452    0.1039   -0.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464    0.6157   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929    0.5798   -2.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8985    0.9251    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183   -0.5564    2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3142   -0.0880    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408   -1.7976   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7268    1.1024    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.2513    1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013    1.9666   -0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7233   -0.6968   -0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838    1.3006   -0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679    1.4098   -2.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
  7 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

PDB for HMDB0029934 (D-1-Deoxy-erythro-hexo-2,3-diulose)

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  O   UNK     0       4.673  -2.823   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.768  -1.577   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.228  -1.577   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.752  -0.112   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.461   1.617   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.967   1.937   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.443   3.402   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.028   1.937   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.998   0.793   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.244  -0.112   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.708   0.364   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    9                                                       
CONECT    5    6                                                            
CONECT    6    5    7    9                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    4    6    8   10                                             
CONECT   10    2    9   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0029934 (D-1-Deoxy-erythro-hexo-2,3-diulose)

COMPND    HMDB0029934
HETATM    1  C1  UNL     1       2.245  -0.109   1.115  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.473  -0.986   0.216  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.046  -1.957  -0.249  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.058  -0.757  -0.151  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.393  -1.755  -1.013  1.00  0.00           O  
HETATM    6  O3  UNL     1      -0.698  -0.815   0.989  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.392   0.357   1.150  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.565   0.906  -0.260  1.00  0.00           C  
HETATM    9  O4  UNL     1      -2.445   0.104  -0.972  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.146   0.616  -0.774  1.00  0.00           C  
HETATM   11  O5  UNL     1      -0.193   0.580  -2.148  1.00  0.00           O  
HETATM   12  H1  UNL     1       1.899   0.925   1.163  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.318  -0.556   2.150  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.314  -0.088   0.754  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.241  -1.798  -1.779  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.727   1.102   1.672  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.360   0.251   1.667  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.801   1.967  -0.275  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.723  -0.697  -0.425  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.584   1.301  -0.350  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.268   1.410  -2.474  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3    4
CONECT    4    5    6   10
CONECT    5   15
CONECT    6    7
CONECT    7    8   16   17
CONECT    8    9   10   18
CONECT    9   19
CONECT   10   11   20
CONECT   11   21
END
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SMILES for HMDB0029934 (D-1-Deoxy-erythro-hexo-2,3-diulose)

CC(=O)C1(O)OCC(O)C1O
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INCHI for HMDB0029934 (D-1-Deoxy-erythro-hexo-2,3-diulose)

InChI=1S/C6H10O5/c1-3(7)6(10)5(9)4(8)2-11-6/h4-5,8-10H,2H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H10O5
Average Molecular Weight162.1406
Monoisotopic Molecular Weight162.05282343
IUPAC Name1-(2,3,4-trihydroxyoxolan-2-yl)ethan-1-one
Traditional Name1-(2,3,4-trihydroxyoxolan-2-yl)ethanone
CAS Registry NumberNot Available
SMILES
CC(=O)C1(O)OCC(O)C1O
InChI Identifier
InChI=1S/C6H10O5/c1-3(7)6(10)5(9)4(8)2-11-6/h4-5,8-10H,2H2,1H3
InChI KeyDTUGXZBPWDHASD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPentoses
Alternative Parents
Substituents
  • Pentose monosaccharide
  • Tetrahydrofuran
  • Alpha-hydroxy ketone
  • Secondary alcohol
  • Ketone
  • Hemiacetal
  • 1,2-diol
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
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
Water Solubility964 g/LALOGPS
logP-1.4ALOGPS
logP-1.3ChemAxon
logS0.77ALOGPS
pKa (Strongest Acidic)9.36ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity33.89 m³·mol⁻¹ChemAxon
Polarizability14.52 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]+135.74731661259
DarkChem[M-H]-129.80931661259
DeepCCS[M+H]+136.71530932474
DeepCCS[M-H]-134.15430932474
DeepCCS[M-2H]-170.02530932474
DeepCCS[M+Na]+145.06130932474
AllCCS[M+H]+135.732859911
AllCCS[M+H-H2O]+131.432859911
AllCCS[M+NH4]+139.832859911
AllCCS[M+Na]+141.032859911
AllCCS[M-H]-128.132859911
AllCCS[M+Na-2H]-129.532859911
AllCCS[M+HCOO]-131.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
D-1-Deoxy-erythro-hexo-2,3-diuloseCC(=O)C1(O)OCC(O)C1O2717.2Standard polar33892256
D-1-Deoxy-erythro-hexo-2,3-diuloseCC(=O)C1(O)OCC(O)C1O1231.2Standard non polar33892256
D-1-Deoxy-erythro-hexo-2,3-diuloseCC(=O)C1(O)OCC(O)C1O1420.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
D-1-Deoxy-erythro-hexo-2,3-diulose,1TMS,isomer #1CC(=O)C1(O[Si](C)(C)C)OCC(O)C1O1452.6Semi standard non polar33892256
D-1-Deoxy-erythro-hexo-2,3-diulose,1TMS,isomer #2CC(=O)C1(O)OCC(O[Si](C)(C)C)C1O1449.4Semi standard non polar33892256
D-1-Deoxy-erythro-hexo-2,3-diulose,1TMS,isomer #3CC(=O)C1(O)OCC(O)C1O[Si](C)(C)C1441.6Semi standard non polar33892256
D-1-Deoxy-erythro-hexo-2,3-diulose,1TMS,isomer #4C=C(O[Si](C)(C)C)C1(O)OCC(O)C1O1423.2Semi standard non polar33892256
D-1-Deoxy-erythro-hexo-2,3-diulose,2TMS,isomer #1CC(=O)C1(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C1O1525.9Semi standard non polar33892256
D-1-Deoxy-erythro-hexo-2,3-diulose,2TMS,isomer #2CC(=O)C1(O[Si](C)(C)C)OCC(O)C1O[Si](C)(C)C1525.1Semi standard non polar33892256
D-1-Deoxy-erythro-hexo-2,3-diulose,2TMS,isomer #3C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)OCC(O)C1O1516.0Semi standard non polar33892256
D-1-Deoxy-erythro-hexo-2,3-diulose,2TMS,isomer #4CC(=O)C1(O)OCC(O[Si](C)(C)C)C1O[Si](C)(C)C1546.5Semi standard non polar33892256
D-1-Deoxy-erythro-hexo-2,3-diulose,2TMS,isomer #5C=C(O[Si](C)(C)C)C1(O)OCC(O[Si](C)(C)C)C1O1484.9Semi standard non polar33892256
D-1-Deoxy-erythro-hexo-2,3-diulose,2TMS,isomer #6C=C(O[Si](C)(C)C)C1(O)OCC(O)C1O[Si](C)(C)C1485.0Semi standard non polar33892256
D-1-Deoxy-erythro-hexo-2,3-diulose,3TMS,isomer #1CC(=O)C1(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C1O[Si](C)(C)C1584.7Semi standard non polar33892256
D-1-Deoxy-erythro-hexo-2,3-diulose,3TMS,isomer #2C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C1O1564.7Semi standard non polar33892256
D-1-Deoxy-erythro-hexo-2,3-diulose,3TMS,isomer #3C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)OCC(O)C1O[Si](C)(C)C1559.2Semi standard non polar33892256
D-1-Deoxy-erythro-hexo-2,3-diulose,3TMS,isomer #4C=C(O[Si](C)(C)C)C1(O)OCC(O[Si](C)(C)C)C1O[Si](C)(C)C1526.4Semi standard non polar33892256
D-1-Deoxy-erythro-hexo-2,3-diulose,4TMS,isomer #1C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C1O[Si](C)(C)C1577.6Semi standard non polar33892256
D-1-Deoxy-erythro-hexo-2,3-diulose,4TMS,isomer #1C=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)OCC(O[Si](C)(C)C)C1O[Si](C)(C)C1649.9Standard non polar33892256
D-1-Deoxy-erythro-hexo-2,3-diulose,1TBDMS,isomer #1CC(=O)C1(O[Si](C)(C)C(C)(C)C)OCC(O)C1O1698.6Semi standard non polar33892256
D-1-Deoxy-erythro-hexo-2,3-diulose,1TBDMS,isomer #2CC(=O)C1(O)OCC(O[Si](C)(C)C(C)(C)C)C1O1682.6Semi standard non polar33892256
D-1-Deoxy-erythro-hexo-2,3-diulose,1TBDMS,isomer #3CC(=O)C1(O)OCC(O)C1O[Si](C)(C)C(C)(C)C1683.3Semi standard non polar33892256
D-1-Deoxy-erythro-hexo-2,3-diulose,1TBDMS,isomer #4C=C(O[Si](C)(C)C(C)(C)C)C1(O)OCC(O)C1O1688.5Semi standard non polar33892256
D-1-Deoxy-erythro-hexo-2,3-diulose,2TBDMS,isomer #1CC(=O)C1(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C1O1987.9Semi standard non polar33892256
D-1-Deoxy-erythro-hexo-2,3-diulose,2TBDMS,isomer #2CC(=O)C1(O[Si](C)(C)C(C)(C)C)OCC(O)C1O[Si](C)(C)C(C)(C)C1979.6Semi standard non polar33892256
D-1-Deoxy-erythro-hexo-2,3-diulose,2TBDMS,isomer #3C=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)OCC(O)C1O1993.5Semi standard non polar33892256
D-1-Deoxy-erythro-hexo-2,3-diulose,2TBDMS,isomer #4CC(=O)C1(O)OCC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C1989.5Semi standard non polar33892256
D-1-Deoxy-erythro-hexo-2,3-diulose,2TBDMS,isomer #5C=C(O[Si](C)(C)C(C)(C)C)C1(O)OCC(O[Si](C)(C)C(C)(C)C)C1O1963.1Semi standard non polar33892256
D-1-Deoxy-erythro-hexo-2,3-diulose,2TBDMS,isomer #6C=C(O[Si](C)(C)C(C)(C)C)C1(O)OCC(O)C1O[Si](C)(C)C(C)(C)C1963.4Semi standard non polar33892256
D-1-Deoxy-erythro-hexo-2,3-diulose,3TBDMS,isomer #1CC(=O)C1(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C2272.5Semi standard non polar33892256
D-1-Deoxy-erythro-hexo-2,3-diulose,3TBDMS,isomer #2C=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C1O2231.5Semi standard non polar33892256
D-1-Deoxy-erythro-hexo-2,3-diulose,3TBDMS,isomer #3C=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)OCC(O)C1O[Si](C)(C)C(C)(C)C2231.1Semi standard non polar33892256
D-1-Deoxy-erythro-hexo-2,3-diulose,3TBDMS,isomer #4C=C(O[Si](C)(C)C(C)(C)C)C1(O)OCC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C2214.0Semi standard non polar33892256
D-1-Deoxy-erythro-hexo-2,3-diulose,4TBDMS,isomer #1C=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C2434.3Semi standard non polar33892256
D-1-Deoxy-erythro-hexo-2,3-diulose,4TBDMS,isomer #1C=C(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)OCC(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C2398.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - D-1-Deoxy-erythro-hexo-2,3-diulose GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-cb16a576c138654bfdae2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-1-Deoxy-erythro-hexo-2,3-diulose GC-MS (3 TMS) - 70eV, Positivesplash10-0006-9131000000-f84a181e7756cace2fa82017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-1-Deoxy-erythro-hexo-2,3-diulose 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 - D-1-Deoxy-erythro-hexo-2,3-diulose 10V, Positive-QTOFsplash10-03dj-1900000000-fe423e0953a6f64137712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-1-Deoxy-erythro-hexo-2,3-diulose 20V, Positive-QTOFsplash10-01ow-3900000000-5afa2590f2f74f3274772016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-1-Deoxy-erythro-hexo-2,3-diulose 40V, Positive-QTOFsplash10-052g-9100000000-2dd5540de2df74a1bf1b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-1-Deoxy-erythro-hexo-2,3-diulose 10V, Negative-QTOFsplash10-03di-1900000000-6d894d729d684173a69a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-1-Deoxy-erythro-hexo-2,3-diulose 20V, Negative-QTOFsplash10-03dl-1900000000-db0d2538b35afcbd20ff2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-1-Deoxy-erythro-hexo-2,3-diulose 40V, Negative-QTOFsplash10-0kml-9300000000-fb3c9eaa92022201b7ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-1-Deoxy-erythro-hexo-2,3-diulose 10V, Negative-QTOFsplash10-03di-1900000000-20d4c3800fb21adce4c02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-1-Deoxy-erythro-hexo-2,3-diulose 20V, Negative-QTOFsplash10-052o-9100000000-f1045f7d60db112c9e3b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-1-Deoxy-erythro-hexo-2,3-diulose 40V, Negative-QTOFsplash10-0006-9000000000-52c0c877b1869e4a9abb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-1-Deoxy-erythro-hexo-2,3-diulose 10V, Positive-QTOFsplash10-0j4m-2900000000-4f665279202e7b509f1e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-1-Deoxy-erythro-hexo-2,3-diulose 20V, Positive-QTOFsplash10-0006-9000000000-df5013f146482791c6dd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-1-Deoxy-erythro-hexo-2,3-diulose 40V, Positive-QTOFsplash10-0006-9000000000-3b1d98f627665d56c2832021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001200
KNApSAcK IDNot Available
Chemspider ID35013100
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131750927
PDB IDNot Available
ChEBI ID169148
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.. .