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Showing metabocard for L-Erythrulose (HMDB0006293)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-05-22 21:58:23 UTC
Update Date2023-02-21 17:17:17 UTC
HMDB IDHMDB0006293
Secondary Accession Numbers
  • HMDB06293
Metabolite Identification
Common NameL-Erythrulose
DescriptionL-Erythrulose belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn. L-Erythrulose has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make L-erythrulose a potential biomarker for the consumption of these foods. L-Erythrulose is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on L-Erythrulose.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006293 (L-Erythrulose)

  Mrv0541 02231220372D          

  8  7  0  0  1  0            999 V2000
   17.1758   -4.9871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7468   -4.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8903   -2.9246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3193   -3.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1758   -4.1622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4613   -3.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8903   -3.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6047   -4.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for HMDB0006293 (L-Erythrulose)

HMDB0006293
     RDKit          3D
L-Erythrulose
 16 15  0  0  0  0  0  0  0  0999 V2000
    0.5357   -0.1117   -2.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559   -0.0473   -0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621   -0.8896   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923   -0.7581    1.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766    0.8250   -0.2248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1220    1.5490   -1.1946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613    0.0465    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9689   -0.7411    1.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247   -1.9740   -0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018   -0.6576   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809    0.0726    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475    1.5013    0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235    2.5103   -1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758    0.8273    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087   -0.5416   -0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642   -1.6109    1.5008 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
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
M  END
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3D SDF for HMDB0006293 (L-Erythrulose)

  Mrv0541 02231220372D          

  8  7  0  0  1  0            999 V2000
   17.1758   -4.9871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7468   -4.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8903   -2.9246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3193   -3.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1758   -4.1622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4613   -3.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8903   -3.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6047   -4.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006293

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m0/s1

> <INCHI_KEY>
UQPHVQVXLPRNCX-VKHMYHEASA-N

> <FORMULA>
C4H8O4

> <MOLECULAR_WEIGHT>
120.1039

> <EXACT_MASS>
120.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
10.94553123180285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-1,3,4-trihydroxybutan-2-one

> <ALOGPS_LOGP>
-1.97

> <JCHEM_LOGP>
-2.006362008

> <ALOGPS_LOGS>
0.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.997778870716175

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.324061017235788

> <JCHEM_PKA_STRONGEST_BASIC>
-3.007998424996587

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
25.636799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.15e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-erythrulose

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0006293 (L-Erythrulose)

HMDB0006293
     RDKit          3D
L-Erythrulose
 16 15  0  0  0  0  0  0  0  0999 V2000
    0.5357   -0.1117   -2.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559   -0.0473   -0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621   -0.8896   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923   -0.7581    1.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766    0.8250   -0.2248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1220    1.5490   -1.1946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613    0.0465    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9689   -0.7411    1.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247   -1.9740   -0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018   -0.6576   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809    0.0726    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475    1.5013    0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235    2.5103   -1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758    0.8273    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087   -0.5416   -0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642   -1.6109    1.5008 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
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  1
  6 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
M  END
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PDB for HMDB0006293 (L-Erythrulose)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      32.061  -9.309   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      29.394  -7.769   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      33.395  -5.459   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      36.063  -6.999   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      32.061  -7.769   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.728  -6.999   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      33.395  -6.999   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      34.729  -7.769   0.000  0.00  0.00           C+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    8                                                            
CONECT    5    1    6    7                                                  
CONECT    6    2    5                                                       
CONECT    7    3    5    8                                                  
CONECT    8    4    7                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0006293 (L-Erythrulose)

COMPND    HMDB0006293
HETATM    1  O1  UNL     1       0.536  -0.112  -2.183  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.556  -0.047  -0.955  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.562  -0.890  -0.284  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.592  -0.758   1.097  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.377   0.825  -0.225  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.122   1.549  -1.195  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.461   0.047   0.526  1.00  0.00           C  
HETATM    8  O4  UNL     1      -0.969  -0.741   1.538  1.00  0.00           O  
HETATM    9  H1  UNL     1       1.425  -1.974  -0.514  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.602  -0.658  -0.638  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.081   0.073   1.378  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.147   1.501   0.456  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.923   2.510  -1.140  1.00  0.00           H  
HETATM   14  H6  UNL     1      -2.176   0.827   0.900  1.00  0.00           H  
HETATM   15  H7  UNL     1      -2.009  -0.542  -0.263  1.00  0.00           H  
HETATM   16  H8  UNL     1      -1.464  -1.611   1.501  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    5
CONECT    3    4    9   10
CONECT    4   11
CONECT    5    6    7   12
CONECT    6   13
CONECT    7    8   14   15
CONECT    8   16
END
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SMILES for HMDB0006293 (L-Erythrulose)

OC[C@H](O)C(=O)CO
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INCHI for HMDB0006293 (L-Erythrulose)

InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
L-Glycero-tetruloseChEBI
(3S)-1,3,4-Trihydroxybutan-2-oneHMDB
ErythruloseMeSH, HMDB
Erythrulose, (R)-isomerMeSH, HMDB
Chemical FormulaC4H8O4
Average Molecular Weight120.1039
Monoisotopic Molecular Weight120.042258744
IUPAC Name(3S)-1,3,4-trihydroxybutan-2-one
Traditional NameL-erythrulose
CAS Registry Number533-50-6
SMILES
OC[C@H](O)C(=O)CO
InChI Identifier
InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m0/s1
InChI KeyUQPHVQVXLPRNCX-VKHMYHEASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentMonosaccharides
Alternative Parents
Substituents
  • Monosaccharide
  • Beta-hydroxy ketone
  • Acyloin
  • Alpha-hydroxy ketone
  • Secondary alcohol
  • Ketone
  • Polyol
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility300300 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
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 IDFDB023881
KNApSAcK IDNot Available
Chemspider ID4573719
KEGG Compound IDC02045
BioCyc IDERYTHRULOSE
BiGG ID38964
Wikipedia LinkErythrulose
METLIN IDNot Available
PubChem Compound5460032
PDB IDLER
ChEBI ID27913
Food Biomarker OntologyNot Available
VMH IDERYTH
MarkerDB IDNot Available
Good Scents IDrw1595171
References
Synthesis ReferenceMuller, H.; Montigel, C.; Reichstein, T. Pure l-erythrulose (1,2-ketotetrose). Helvetica Chimica Acta (1937), 20 1468-73.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simpson GL, Ortwerth BJ: The non-oxidative degradation of ascorbic acid at physiological conditions. Biochim Biophys Acta. 2000 Apr 15;1501(1):12-24. [PubMed:10727845 ]