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Showing metabocard for (2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde (HMDB0242712)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-07 06:42:39 UTC
Update Date2021-09-26 22:50:25 UTC
HMDB IDHMDB0242712
Secondary Accession NumbersNone
Metabolite Identification
Common Name(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde
Description(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde, also known as glucuronolactone, 6-(14)C-labeled or glucuronic acid, gamma-lactone, belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. Based on a literature review very few articles have been published on (2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r)-2-[(3r,4s)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde 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 HMDB0242712 ((2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde)


  Mrv1533004161514042D          

 12 12  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 O   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
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 O   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 O   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
    1.4652   -0.8227    0.0000 O   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
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
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3D MOL for HMDB0242712 ((2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde)

HMDB0250758
     RDKit          3D
Glucuronolactone
 20 20  0  0  0  0  0  0  0  0999 V2000
    2.2017    2.0927   -0.4504 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622    0.9535   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    0.0302    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088   -1.2204    0.6473 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3201   -0.0312   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420    1.2984   -0.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685    1.4133   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241    2.4572    0.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868    0.0231   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402   -0.5353   -1.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7526   -0.6727    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -2.0333    0.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.6685   -0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413    0.4775    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8218   -1.4731   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485   -0.5608   -1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -0.0882    0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -0.0917   -1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686   -0.3084    1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184   -2.3991    1.2234 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11  5  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
M  END
Download

3D SDF for HMDB0242712 ((2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde)


  Mrv1533004161514042D          

 12 12  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 O   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
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 O   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 O   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
    1.4652   -0.8227    0.0000 O   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
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242712

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(C=O)C1OC(=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H

> <INCHI_KEY>
UYUXSRADSPPKRZ-UHFFFAOYSA-N

> <FORMULA>
C6H8O6

> <MOLECULAR_WEIGHT>
176.124

> <EXACT_MASS>
176.032087978

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.614071247988102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxyacetaldehyde

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-2.5836149003333335

> <ALOGPS_LOGS>
0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.512731200365614

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.570926005972277

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7434001040519176

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
33.7208

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-glucuronic acid, γ-lactone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0242712 ((2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde)

HMDB0250758
     RDKit          3D
Glucuronolactone
 20 20  0  0  0  0  0  0  0  0999 V2000
    2.2017    2.0927   -0.4504 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622    0.9535   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    0.0302    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088   -1.2204    0.6473 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3201   -0.0312   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420    1.2984   -0.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685    1.4133   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241    2.4572    0.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868    0.0231   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402   -0.5353   -1.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7526   -0.6727    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -2.0333    0.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.6685   -0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413    0.4775    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8218   -1.4731   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485   -0.5608   -1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -0.0882    0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -0.0917   -1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686   -0.3084    1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184   -2.3991    1.2234 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11  5  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
M  END
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PDB for HMDB0242712 ((2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde)

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.274   5.930   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.306   1.175   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    5   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0242712 ((2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde)

COMPND    HMDB0250758
HETATM    1  O1  UNL     1       2.202   2.093  -0.450  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.562   0.954  -0.217  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.591   0.030   0.436  1.00  0.00           C  
HETATM    4  O2  UNL     1       2.109  -1.220   0.647  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.320  -0.031  -0.369  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.142   1.298  -0.537  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.469   1.413  -0.152  1.00  0.00           C  
HETATM    8  O4  UNL     1      -2.124   2.457   0.091  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.987   0.023  -0.079  1.00  0.00           C  
HETATM   10  O5  UNL     1      -2.140  -0.535  -1.353  1.00  0.00           O  
HETATM   11  C6  UNL     1      -0.753  -0.673   0.509  1.00  0.00           C  
HETATM   12  O6  UNL     1      -0.808  -2.033   0.377  1.00  0.00           O  
HETATM   13  H1  UNL     1       3.553   0.668  -0.490  1.00  0.00           H  
HETATM   14  H2  UNL     1       1.341   0.477   1.421  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.822  -1.473  -0.012  1.00  0.00           H  
HETATM   16  H4  UNL     1       0.449  -0.561  -1.316  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.859  -0.088   0.558  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.881  -0.092  -1.819  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.569  -0.308   1.533  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.218  -2.399   1.223  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    5   14
CONECT    4   15
CONECT    5    6   11   16
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   11   17
CONECT   10   18
CONECT   11   12   19
CONECT   12   20
END
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SMILES for HMDB0242712 ((2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde)

OC(C=O)C1OC(=O)C(O)C1O
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INCHI for HMDB0242712 ((2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde)

InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Glucuronic acid, gamma-lactoneHMDB
Glucuronolactone, 6-(14)C-labeledHMDB
GlucuronolactoneHMDB
Chemical FormulaC6H8O6
Average Molecular Weight176.124
Monoisotopic Molecular Weight176.032087978
IUPAC Name2-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxyacetaldehyde
Traditional NameD-glucuronic acid, γ-lactone
CAS Registry NumberNot Available
SMILES
OC(C=O)C1OC(=O)C(O)C1O
InChI Identifier
InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H
InChI KeyUYUXSRADSPPKRZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassGamma butyrolactones
Direct ParentGamma butyrolactones
Alternative Parents
Substituents
  • Gamma butyrolactone
  • Tetrahydrofuran
  • Alpha-hydroxyaldehyde
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Aldehyde
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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-1.5ALOGPS
logP-2.6ChemAxon
logS0.23ALOGPS
pKa (Strongest Acidic)11.57ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.06 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity33.72 m³·mol⁻¹ChemAxon
Polarizability14.61 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]+137.38130932474
DeepCCS[M-H]-134.91230932474
DeepCCS[M-2H]-170.80430932474
DeepCCS[M+Na]+145.51330932474
AllCCS[M+H]+139.332859911
AllCCS[M+H-H2O]+135.032859911
AllCCS[M+NH4]+143.232859911
AllCCS[M+Na]+144.432859911
AllCCS[M-H]-129.432859911
AllCCS[M+Na-2H]-130.332859911
AllCCS[M+HCOO]-131.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.1.87 minutes32390414
Predicted by Siyang on May 30, 202210.6005 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.11 minutes32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,1TMS,isomer #1C[Si](C)(C)OC(C=O)C1OC(=O)C(O)C1O1727.7Semi standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,1TMS,isomer #1C[Si](C)(C)OC(C=O)C1OC(=O)C(O)C1O1537.9Standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,1TMS,isomer #1C[Si](C)(C)OC(C=O)C1OC(=O)C(O)C1O2826.2Standard polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,1TMS,isomer #2C[Si](C)(C)OC1C(=O)OC(C(O)C=O)C1O1736.9Semi standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,1TMS,isomer #2C[Si](C)(C)OC1C(=O)OC(C(O)C=O)C1O1559.5Standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,1TMS,isomer #2C[Si](C)(C)OC1C(=O)OC(C(O)C=O)C1O2853.9Standard polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,1TMS,isomer #3C[Si](C)(C)OC1C(O)C(=O)OC1C(O)C=O1745.8Semi standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,1TMS,isomer #3C[Si](C)(C)OC1C(O)C(=O)OC1C(O)C=O1542.2Standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,1TMS,isomer #3C[Si](C)(C)OC1C(O)C(=O)OC1C(O)C=O2921.2Standard polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,1TMS,isomer #4C[Si](C)(C)OC=C(O)C1OC(=O)C(O)C1O1726.8Semi standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,1TMS,isomer #4C[Si](C)(C)OC=C(O)C1OC(=O)C(O)C1O1580.6Standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,1TMS,isomer #4C[Si](C)(C)OC=C(O)C1OC(=O)C(O)C1O3073.4Standard polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,2TMS,isomer #1C[Si](C)(C)OC(C=O)C1OC(=O)C(O[Si](C)(C)C)C1O1852.7Semi standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,2TMS,isomer #1C[Si](C)(C)OC(C=O)C1OC(=O)C(O[Si](C)(C)C)C1O1679.5Standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,2TMS,isomer #1C[Si](C)(C)OC(C=O)C1OC(=O)C(O[Si](C)(C)C)C1O2183.8Standard polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,2TMS,isomer #2C[Si](C)(C)OC(C=O)C1OC(=O)C(O)C1O[Si](C)(C)C1837.9Semi standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,2TMS,isomer #2C[Si](C)(C)OC(C=O)C1OC(=O)C(O)C1O[Si](C)(C)C1660.9Standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,2TMS,isomer #2C[Si](C)(C)OC(C=O)C1OC(=O)C(O)C1O[Si](C)(C)C2250.2Standard polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,2TMS,isomer #3C[Si](C)(C)OC=C(O[Si](C)(C)C)C1OC(=O)C(O)C1O1814.4Semi standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,2TMS,isomer #3C[Si](C)(C)OC=C(O[Si](C)(C)C)C1OC(=O)C(O)C1O1727.6Standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,2TMS,isomer #3C[Si](C)(C)OC=C(O[Si](C)(C)C)C1OC(=O)C(O)C1O2456.6Standard polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,2TMS,isomer #4C[Si](C)(C)OC1C(=O)OC(C(O)C=O)C1O[Si](C)(C)C1835.2Semi standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,2TMS,isomer #4C[Si](C)(C)OC1C(=O)OC(C(O)C=O)C1O[Si](C)(C)C1692.1Standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,2TMS,isomer #4C[Si](C)(C)OC1C(=O)OC(C(O)C=O)C1O[Si](C)(C)C2237.1Standard polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,2TMS,isomer #5C[Si](C)(C)OC=C(O)C1OC(=O)C(O[Si](C)(C)C)C1O1831.3Semi standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,2TMS,isomer #5C[Si](C)(C)OC=C(O)C1OC(=O)C(O[Si](C)(C)C)C1O1736.7Standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,2TMS,isomer #5C[Si](C)(C)OC=C(O)C1OC(=O)C(O[Si](C)(C)C)C1O2360.0Standard polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,2TMS,isomer #6C[Si](C)(C)OC=C(O)C1OC(=O)C(O)C1O[Si](C)(C)C1819.8Semi standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,2TMS,isomer #6C[Si](C)(C)OC=C(O)C1OC(=O)C(O)C1O[Si](C)(C)C1714.9Standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,2TMS,isomer #6C[Si](C)(C)OC=C(O)C1OC(=O)C(O)C1O[Si](C)(C)C2450.0Standard polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,3TMS,isomer #2C[Si](C)(C)OC=C(O[Si](C)(C)C)C1OC(=O)C(O[Si](C)(C)C)C1O1923.4Semi standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,3TMS,isomer #2C[Si](C)(C)OC=C(O[Si](C)(C)C)C1OC(=O)C(O[Si](C)(C)C)C1O1834.9Standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,3TMS,isomer #2C[Si](C)(C)OC=C(O[Si](C)(C)C)C1OC(=O)C(O[Si](C)(C)C)C1O2103.4Standard polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,3TMS,isomer #3C[Si](C)(C)OC=C(O[Si](C)(C)C)C1OC(=O)C(O)C1O[Si](C)(C)C1893.8Semi standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,3TMS,isomer #3C[Si](C)(C)OC=C(O[Si](C)(C)C)C1OC(=O)C(O)C1O[Si](C)(C)C1814.2Standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,3TMS,isomer #3C[Si](C)(C)OC=C(O[Si](C)(C)C)C1OC(=O)C(O)C1O[Si](C)(C)C2189.3Standard polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,3TMS,isomer #4C[Si](C)(C)OC=C(O)C1OC(=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C1906.1Semi standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,3TMS,isomer #4C[Si](C)(C)OC=C(O)C1OC(=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C1840.0Standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,3TMS,isomer #4C[Si](C)(C)OC=C(O)C1OC(=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2100.4Standard polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,4TMS,isomer #1C[Si](C)(C)OC=C(O[Si](C)(C)C)C1OC(=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C1947.9Semi standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,4TMS,isomer #1C[Si](C)(C)OC=C(O[Si](C)(C)C)C1OC(=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C1917.1Standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,4TMS,isomer #1C[Si](C)(C)OC=C(O[Si](C)(C)C)C1OC(=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C1934.9Standard polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C(O)C(=O)OC1C(O)C=O2008.0Semi standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C(O)C(=O)OC1C(O)C=O1781.1Standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C(O)C(=O)OC1C(O)C=O2894.4Standard polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(C=O)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1O2323.7Semi standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(C=O)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1O2140.0Standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(C=O)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1O2360.7Standard polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(O)C1O2284.9Semi standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(O)C1O2186.4Standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(O)C1O2542.5Standard polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C(=O)OC(C(O)C=O)C1O[Si](C)(C)C(C)(C)C2295.2Semi standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C(=O)OC(C(O)C=O)C1O[Si](C)(C)C(C)(C)C2151.5Standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C(=O)OC(C(O)C=O)C1O[Si](C)(C)C(C)(C)C2393.9Standard polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC=C(O)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1O2325.3Semi standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC=C(O)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1O2209.1Standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC=C(O)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1O2511.4Standard polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1O2593.2Semi standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1O2485.4Standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1O2418.5Standard polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(O)C1O[Si](C)(C)C(C)(C)C2564.2Semi standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(O)C1O[Si](C)(C)C(C)(C)C2463.6Standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(O)C1O[Si](C)(C)C(C)(C)C2477.5Standard polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C2820.9Semi standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C2723.3Standard non polar33892256
(2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C2390.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-9700000000-af54cf0e4abaf78399a02021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde GC-MS (TBDMS_2_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde GC-MS (TBDMS_3_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde GC-MS (TBDMS_3_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde 10V, Positive-QTOFsplash10-056u-0900000000-2cb8c5b1facbf17784ab2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde 20V, Positive-QTOFsplash10-002f-9600000000-a566c6a451de25fa35602021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde 40V, Positive-QTOFsplash10-052f-9000000000-13c7a3fa129b059cb1992021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde 10V, Negative-QTOFsplash10-056r-9700000000-437ed59d21d927645f102021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde 20V, Negative-QTOFsplash10-0006-9000000000-51fb184a5bdb20bd5fbd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R)-2-[(3R,4S)-3,4-Dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde 40V, Negative-QTOFsplash10-052f-9000000000-dcad2f80646a9ab8503e2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
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 ID190202
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound219402
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 ]