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Showing metabocard for (2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal (HMDB0242511)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-08-31 22:37:05 UTC
Update Date2021-09-26 22:48:58 UTC
HMDB IDHMDB0242511
Secondary Accession NumbersNone
Metabolite Identification
Common Name(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal
Description(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. Based on a literature review very few articles have been published on (2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r,3r,4s,5s)-2,3,4,5-tetrahydroxyhexanal is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal 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 HMDB0242511 ((2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal)


  Mrv1533004191518532D          

 11 10  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
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3D MOL for HMDB0242511 ((2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal)

HMDB0247052
     RDKit          3D
6-Deoxyglucose
 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.7611    0.6319   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4182    0.3363    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908   -0.5423    1.4297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4657   -0.2406   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489   -1.4497   -1.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611   -0.5914   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369   -1.2006   -1.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063    0.6156    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572    1.5279   -0.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931    0.1385    0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9335    0.5626    0.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9275    1.7131   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5885    0.3126    0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587    0.0860   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992    1.2763    0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059    0.0294    2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804    0.4839   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268   -1.9999   -0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934   -1.2622    0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122   -2.1298   -1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034    1.1647    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397    1.1174   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350   -0.5796    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
M  END
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3D SDF for HMDB0242511 ((2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal)


  Mrv1533004191518532D          

 11 10  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242511

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C(O)C(O)C(O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3

> <INCHI_KEY>
PNNNRSAQSRJVSB-UHFFFAOYSA-N

> <FORMULA>
C6H12O5

> <MOLECULAR_WEIGHT>
164.157

> <EXACT_MASS>
164.068473486

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.221128149675067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5-tetrahydroxyhexanal

> <ALOGPS_LOGP>
-2.02

> <JCHEM_LOGP>
-2.5214505963333327

> <ALOGPS_LOGS>
0.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.294570156223926

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.305727419271797

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0490444234470298

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
35.8019

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L(+)-rhamnose

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0242511 ((2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal)

HMDB0247052
     RDKit          3D
6-Deoxyglucose
 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.7611    0.6319   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4182    0.3363    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908   -0.5423    1.4297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4657   -0.2406   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489   -1.4497   -1.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611   -0.5914   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369   -1.2006   -1.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063    0.6156    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572    1.5279   -0.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931    0.1385    0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9335    0.5626    0.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9275    1.7131   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5885    0.3126    0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587    0.0860   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992    1.2763    0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059    0.0294    2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804    0.4839   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268   -1.9999   -0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934   -1.2622    0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122   -2.1298   -1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034    1.1647    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397    1.1174   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350   -0.5796    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
M  END
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PDB for HMDB0242511 ((2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal)

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.287   1.127   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0242511 ((2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal)

COMPND    HMDB0242511
HETATM    1  C1  UNL     1      -2.944   0.173   0.862  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.751   0.294  -0.065  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.916  -0.473  -1.211  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.467  -0.108   0.635  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.489  -1.451   1.003  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.677   0.171  -0.322  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.497  -0.618  -1.458  1.00  0.00           O  
HETATM    8  C5  UNL     1       2.012  -0.185   0.271  1.00  0.00           C  
HETATM    9  O4  UNL     1       2.278   0.565   1.425  1.00  0.00           O  
HETATM   10  C6  UNL     1       3.054   0.178  -0.731  1.00  0.00           C  
HETATM   11  O5  UNL     1       3.939   0.990  -0.501  1.00  0.00           O  
HETATM   12  H1  UNL     1      -2.978   1.093   1.485  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.912  -0.756   1.455  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.850   0.101   0.207  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.633   1.348  -0.388  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.167   0.092  -1.982  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.397   0.481   1.557  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.860  -2.042   0.315  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.706   1.249  -0.575  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.741  -0.123  -2.266  1.00  0.00           H  
HETATM   21  H10 UNL     1       2.105  -1.259   0.496  1.00  0.00           H  
HETATM   22  H11 UNL     1       3.284   0.549   1.511  1.00  0.00           H  
HETATM   23  H12 UNL     1       3.072  -0.270  -1.721  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   15
CONECT    3   16
CONECT    4    5    6   17
CONECT    5   18
CONECT    6    7    8   19
CONECT    7   20
CONECT    8    9   10   21
CONECT    9   22
CONECT   10   11   11   23
END
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SMILES for HMDB0242511 ((2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal)

CC(O)C(O)C(O)C(O)C=O
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INCHI for HMDB0242511 ((2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal)

InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H12O5
Average Molecular Weight164.157
Monoisotopic Molecular Weight164.068473486
IUPAC Name2,3,4,5-tetrahydroxyhexanal
Traditional NameL(+)-rhamnose
CAS Registry NumberNot Available
SMILES
CC(O)C(O)C(O)C(O)C=O
InChI Identifier
InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3
InChI KeyPNNNRSAQSRJVSB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentHexoses
Alternative Parents
Substituents
  • Hexose monosaccharide
  • Medium-chain aldehyde
  • Beta-hydroxy aldehyde
  • Alpha-hydroxyaldehyde
  • Secondary alcohol
  • Polyol
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Aldehyde
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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-2ALOGPS
logP-2.5ChemAxon
logS0.2ALOGPS
pKa (Strongest Acidic)12.31ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area97.99 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity35.8 m³·mol⁻¹ChemAxon
Polarizability15.22 ųChemAxon
Number of Rings0ChemAxon
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]+132.95730932474
DeepCCS[M-H]-129.70730932474
DeepCCS[M-2H]-166.80430932474
DeepCCS[M+Na]+142.15830932474
AllCCS[M+H]+139.132859911
AllCCS[M+H-H2O]+135.232859911
AllCCS[M+NH4]+142.732859911
AllCCS[M+Na]+143.732859911
AllCCS[M-H]-129.632859911
AllCCS[M+Na-2H]-131.432859911
AllCCS[M+HCOO]-133.532859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,2TMS,isomer #2CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)C=O1666.0Semi standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,2TMS,isomer #2CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)C=O1486.4Standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,2TMS,isomer #2CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)C=O2027.5Standard polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,2TMS,isomer #7CC(O)C(O[Si](C)(C)C)C(O)C(O)=CO[Si](C)(C)C1669.0Semi standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,2TMS,isomer #7CC(O)C(O[Si](C)(C)C)C(O)C(O)=CO[Si](C)(C)C1558.8Standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,2TMS,isomer #7CC(O)C(O[Si](C)(C)C)C(O)C(O)=CO[Si](C)(C)C2142.9Standard polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,2TMS,isomer #9CC(O)C(O)C(O[Si](C)(C)C)C(O)=CO[Si](C)(C)C1681.5Semi standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,2TMS,isomer #9CC(O)C(O)C(O[Si](C)(C)C)C(O)=CO[Si](C)(C)C1546.7Standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,2TMS,isomer #9CC(O)C(O)C(O[Si](C)(C)C)C(O)=CO[Si](C)(C)C2155.8Standard polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,3TMS,isomer #3CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)=CO[Si](C)(C)C1735.6Semi standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,3TMS,isomer #3CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)=CO[Si](C)(C)C1631.9Standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,3TMS,isomer #3CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)=CO[Si](C)(C)C1937.5Standard polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,3TMS,isomer #7CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C=O)O[Si](C)(C)C1702.8Semi standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,3TMS,isomer #7CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C=O)O[Si](C)(C)C1573.6Standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,3TMS,isomer #7CC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C=O)O[Si](C)(C)C1759.1Standard polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,4TMS,isomer #3CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C1780.7Semi standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,4TMS,isomer #3CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C1712.7Standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,4TMS,isomer #3CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C1838.6Standard polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,4TMS,isomer #4CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C1760.3Semi standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,4TMS,isomer #4CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C1692.6Standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,4TMS,isomer #4CC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C1844.8Standard polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,5TMS,isomer #1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C1782.2Semi standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,5TMS,isomer #1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C1765.7Standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,5TMS,isomer #1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C1717.2Standard polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,1TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)C=O1853.2Semi standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,1TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)C=O1581.5Standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,1TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)C=O2568.8Standard polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,1TBDMS,isomer #3CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C=O1821.5Semi standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,1TBDMS,isomer #3CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C=O1586.9Standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,1TBDMS,isomer #3CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C=O2491.1Standard polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,2TBDMS,isomer #3CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(C=O)O[Si](C)(C)C(C)(C)C2144.1Semi standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,2TBDMS,isomer #3CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(C=O)O[Si](C)(C)C(C)(C)C1908.9Standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,2TBDMS,isomer #3CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(C=O)O[Si](C)(C)C(C)(C)C2230.8Standard polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,2TBDMS,isomer #4CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)=CO[Si](C)(C)C(C)(C)C2156.6Semi standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,2TBDMS,isomer #4CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)=CO[Si](C)(C)C(C)(C)C2002.5Standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,2TBDMS,isomer #4CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)=CO[Si](C)(C)C(C)(C)C2347.2Standard polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,3TBDMS,isomer #10CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2348.1Semi standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,3TBDMS,isomer #10CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2186.3Standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,3TBDMS,isomer #10CC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2295.3Standard polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,3TBDMS,isomer #3CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)=CO[Si](C)(C)C(C)(C)C2390.4Semi standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,3TBDMS,isomer #3CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)=CO[Si](C)(C)C(C)(C)C2256.7Standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,3TBDMS,isomer #3CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)=CO[Si](C)(C)C(C)(C)C2282.3Standard polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,3TBDMS,isomer #4CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C=O)O[Si](C)(C)C(C)(C)C2373.5Semi standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,3TBDMS,isomer #4CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C=O)O[Si](C)(C)C(C)(C)C2156.0Standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,3TBDMS,isomer #4CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C=O)O[Si](C)(C)C(C)(C)C2156.7Standard polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,3TBDMS,isomer #5CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)=CO[Si](C)(C)C(C)(C)C2409.5Semi standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,3TBDMS,isomer #5CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)=CO[Si](C)(C)C(C)(C)C2252.2Standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,3TBDMS,isomer #5CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)=CO[Si](C)(C)C(C)(C)C2307.6Standard polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,3TBDMS,isomer #6CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2405.1Semi standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,3TBDMS,isomer #6CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2228.8Standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,3TBDMS,isomer #6CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2315.1Standard polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,3TBDMS,isomer #8CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)=CO[Si](C)(C)C(C)(C)C2380.3Semi standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,3TBDMS,isomer #8CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)=CO[Si](C)(C)C(C)(C)C2244.6Standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,3TBDMS,isomer #8CC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)=CO[Si](C)(C)C(C)(C)C2293.7Standard polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,3TBDMS,isomer #9CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2392.9Semi standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,3TBDMS,isomer #9CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2229.9Standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,3TBDMS,isomer #9CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2305.0Standard polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,4TBDMS,isomer #3CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2627.7Semi standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,4TBDMS,isomer #3CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2445.4Standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,4TBDMS,isomer #3CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2269.1Standard polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,4TBDMS,isomer #4CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2605.3Semi standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,4TBDMS,isomer #4CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2423.7Standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,4TBDMS,isomer #4CC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2274.5Standard polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,5TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2780.3Semi standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,5TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2659.5Standard non polar33892256
(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal,5TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2283.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-05n1-9300000000-e3078a5d2be38e101c0f2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal GC-MS (TMS_3_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal GC-MS (TMS_3_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal GC-MS (TMS_3_8) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal GC-MS (TMS_3_9) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal GC-MS (TMS_3_10) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal GC-MS (TMS_4_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal GC-MS (TMS_4_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-03k9-9000000000-28419e54fd35a60bc3632015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal 10V, Positive-QTOFsplash10-004j-3900000000-ab22e636d10a914c78a32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal 20V, Positive-QTOFsplash10-0adj-9000000000-36e7628c2aac514537fa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal 40V, Positive-QTOFsplash10-0007-9000000000-9abd2c624f800cff86ff2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal 10V, Negative-QTOFsplash10-0a4l-9300000000-7bfe5c2843e9a733f6342021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal 20V, Negative-QTOFsplash10-052f-9000000000-24c1b048a8e456e444952021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal 40V, Negative-QTOFsplash10-052f-9000000000-8365eed27e7cd4c380d92021-10-12Wishart 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 ID190747
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDeoxy sugar
METLIN IDNot Available
PubChem Compound220001
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 ]