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Showing metabocard for (R)-2-((S)-1,2-Dihydroxyethyl)-4,5-dihydroxyfuran-3(2H)-one (HMDB0248912)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:22:30 UTC
Update Date2021-09-26 22:59:27 UTC
HMDB IDHMDB0248912
Secondary Accession NumbersNone
Metabolite Identification
Common Name(R)-2-((S)-1,2-Dihydroxyethyl)-4,5-dihydroxyfuran-3(2H)-one
Description(R)-2-((S)-1,2-Dihydroxyethyl)-4,5-dihydroxyfuran-3(2H)-one belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Based on a literature review very few articles have been published on (R)-2-((S)-1,2-Dihydroxyethyl)-4,5-dihydroxyfuran-3(2H)-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). (r)-2-((s)-1,2-dihydroxyethyl)-4,5-dihydroxyfuran-3(2h)-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (R)-2-((S)-1,2-Dihydroxyethyl)-4,5-dihydroxyfuran-3(2H)-one 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 HMDB0248912 ((R)-2-((S)-1,2-Dihydroxyethyl)-4,5-dihydroxyfuran-3(2H)-one)


  Mrv1652309112105222D          

 12 12  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0248912 ((R)-2-((S)-1,2-Dihydroxyethyl)-4,5-dihydroxyfuran-3(2H)-one)

HMDB0248912
     RDKit          3D
(R)-2-((S)-1,2-Dihydroxyethyl)-4,5-dihydroxyfuran-3(2H)-one
 20 20  0  0  0  0  0  0  0  0999 V2000
    2.2194   -0.2937    1.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015    0.5204    0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6053    0.0302   -0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368    0.7549   -1.7737 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050   -0.2181   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388   -1.0726    0.7007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509   -0.9944    0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272   -1.7333    1.6017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044   -0.0226   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861    0.4599   -0.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8787    0.5159   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436    1.5296   -1.6467 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870   -1.2261    1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639    1.5083    0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    0.7666    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403   -1.0574   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4962    0.0652   -2.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022   -1.6195    2.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0791    0.0962    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925    1.9907   -1.9264 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11  5  2  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  8 18  1  0
 10 19  1  0
 12 20  1  0
M  END
Download

3D SDF for HMDB0248912 ((R)-2-((S)-1,2-Dihydroxyethyl)-4,5-dihydroxyfuran-3(2H)-one)


  Mrv1652309112105222D          

 12 12  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248912

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(O)C1=C(O)C(O)=C(O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,7-11H,1H2

> <INCHI_KEY>
LPYXWGMUVRGUOY-UHFFFAOYSA-N

> <FORMULA>
C6H8O6

> <MOLECULAR_WEIGHT>
176.124

> <EXACT_MASS>
176.032087978

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.279047110977437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(1,2-dihydroxyethyl)furan-2,3,4-triol

> <ALOGPS_LOGP>
-1.14

> <JCHEM_LOGP>
-1.1855972056666668

> <ALOGPS_LOGS>
-0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.769446928248298

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.755753355919472

> <JCHEM_PKA_STRONGEST_BASIC>
-2.770235117174949

> <JCHEM_POLAR_SURFACE_AREA>
114.29000000000002

> <JCHEM_REFRACTIVITY>
36.4233

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(1,2-dihydroxyethyl)furan-2,3,4-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0248912 ((R)-2-((S)-1,2-Dihydroxyethyl)-4,5-dihydroxyfuran-3(2H)-one)

HMDB0248912
     RDKit          3D
(R)-2-((S)-1,2-Dihydroxyethyl)-4,5-dihydroxyfuran-3(2H)-one
 20 20  0  0  0  0  0  0  0  0999 V2000
    2.2194   -0.2937    1.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015    0.5204    0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6053    0.0302   -0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368    0.7549   -1.7737 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050   -0.2181   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388   -1.0726    0.7007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509   -0.9944    0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272   -1.7333    1.6017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044   -0.0226   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861    0.4599   -0.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8787    0.5159   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436    1.5296   -1.6467 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870   -1.2261    1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639    1.5083    0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    0.7666    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403   -1.0574   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4962    0.0652   -2.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022   -1.6195    2.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0791    0.0962    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925    1.9907   -1.9264 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11  5  2  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  8 18  1  0
 10 19  1  0
 12 20  1  0
M  END
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PDB for HMDB0248912 ((R)-2-((S)-1,2-Dihydroxyethyl)-4,5-dihydroxyfuran-3(2H)-one)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.770   1.651   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.393   5.930   0.000  0.00  0.00           O+0
CONECT    1    2   12                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    3                                                       
CONECT    8    6                                                            
CONECT    9    5                                                            
CONECT   10    4                                                            
CONECT   11    2                                                            
CONECT   12    1                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0248912 ((R)-2-((S)-1,2-Dihydroxyethyl)-4,5-dihydroxyfuran-3(2H)-one)

COMPND    HMDB0248912
HETATM    1  O1  UNL     1       2.219  -0.294   1.632  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.401   0.520   0.550  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.605   0.030  -0.633  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.637   0.755  -1.774  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.205  -0.218  -0.162  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.239  -1.073   0.701  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.551  -0.994   0.795  1.00  0.00           C  
HETATM    8  O4  UNL     1      -2.427  -1.733   1.602  1.00  0.00           O  
HETATM    9  C5  UNL     1      -2.004  -0.023  -0.053  1.00  0.00           C  
HETATM   10  O5  UNL     1      -3.286   0.460  -0.326  1.00  0.00           O  
HETATM   11  C6  UNL     1      -0.879   0.516  -0.702  1.00  0.00           C  
HETATM   12  O6  UNL     1      -0.844   1.530  -1.647  1.00  0.00           O  
HETATM   13  H1  UNL     1       2.487  -1.226   1.497  1.00  0.00           H  
HETATM   14  H2  UNL     1       1.864   1.508   0.827  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.448   0.767   0.266  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.040  -1.057  -0.854  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.496   0.065  -2.527  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.402  -1.620   2.589  1.00  0.00           H  
HETATM   19  H7  UNL     1      -4.079   0.096   0.144  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.693   1.991  -1.926  1.00  0.00           H  
CONECT    1    2   13
CONECT    2    3   14   15
CONECT    3    4    5   16
CONECT    4   17
CONECT    5    6   11   11
CONECT    6    7
CONECT    7    8    9    9
CONECT    8   18
CONECT    9   10   11
CONECT   10   19
CONECT   11   12
CONECT   12   20
END
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SMILES for HMDB0248912 ((R)-2-((S)-1,2-Dihydroxyethyl)-4,5-dihydroxyfuran-3(2H)-one)

OCC(O)C1=C(O)C(O)=C(O)O1
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INCHI for HMDB0248912 ((R)-2-((S)-1,2-Dihydroxyethyl)-4,5-dihydroxyfuran-3(2H)-one)

InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,7-11H,1H2
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H8O6
Average Molecular Weight176.124
Monoisotopic Molecular Weight176.032087978
IUPAC Name5-(1,2-dihydroxyethyl)furan-2,3,4-triol
Traditional Name5-(1,2-dihydroxyethyl)furan-2,3,4-triol
CAS Registry NumberNot Available
SMILES
OCC(O)C1=C(O)C(O)=C(O)O1
InChI Identifier
InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,7-11H,1H2
InChI KeyLPYXWGMUVRGUOY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Furan
  • Secondary alcohol
  • 1,2-diol
  • Oxacycle
  • Polyol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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-1.1ALOGPS
logP-1.2ChemAxon
logS-0.37ALOGPS
pKa (Strongest Acidic)5.76ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area114.29 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity36.42 m³·mol⁻¹ChemAxon
Polarizability15.28 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]+136.63730932474
DeepCCS[M-H]-133.62330932474
DeepCCS[M-2H]-170.38930932474
DeepCCS[M+Na]+145.62530932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.9854 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.61 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid801.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid345.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid48.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid191.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid62.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid305.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid308.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)723.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid653.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid43.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid941.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid194.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid244.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate719.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA352.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water488.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(R)-2-((S)-1,2-Dihydroxyethyl)-4,5-dihydroxyfuran-3(2H)-oneOCC(O)C1=C(O)C(O)=C(O)O13298.1Standard polar33892256
(R)-2-((S)-1,2-Dihydroxyethyl)-4,5-dihydroxyfuran-3(2H)-oneOCC(O)C1=C(O)C(O)=C(O)O11841.9Standard non polar33892256
(R)-2-((S)-1,2-Dihydroxyethyl)-4,5-dihydroxyfuran-3(2H)-oneOCC(O)C1=C(O)C(O)=C(O)O11689.4Semi standard non polar33892256
Spectra
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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID48054920
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74427717
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 ]