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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
Predicted Chromatographic Properties
Spectra
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.. .