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Showing metabocard for D-Arabino-hexos-2-ulose (HMDB0029932)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:33:38 UTC
Update Date2023-02-21 17:19:22 UTC
HMDB IDHMDB0029932
Secondary Accession Numbers
  • HMDB29932
Metabolite Identification
Common NameD-Arabino-hexos-2-ulose
DescriptionD-Arabino-hexos-2-ulose, also known as 2-ketoglucose or glucosone, 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 a small amount of articles have been published on D-Arabino-hexos-2-ulose.
Structure
Data?1676999962
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029932 (D-Arabino-hexos-2-ulose)


  Mrv0541 02081301462D          

 13 12  0  0  0  0            999 V2000
   -3.6297    1.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152    1.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008    1.4761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4863    1.8886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7718    1.4761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0574    1.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571    1.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716    1.8886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008    0.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4863    2.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718    0.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574    2.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571    0.6511    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  1  0  0  0
  5 11  1  1  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
M  END
Download

3D MOL for HMDB0029932 (D-Arabino-hexos-2-ulose)

HMDB0029932
     RDKit          3D
D-Arabino-hexos-2-ulose
 22 21  0  0  0  0  0  0  0  0999 V2000
    2.7573    1.6950   -0.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009    0.7388    0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894   -0.4959    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218   -1.3954    1.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382   -0.7137   -0.7211 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8325   -2.0748   -0.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354    0.1322   -0.8060 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2170    1.4885   -0.7842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124   -0.2440    0.2827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2377   -1.6357    0.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3476    0.4583    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2122    1.8247    0.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293    0.8812    1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238   -0.4953   -1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646   -2.5829   -0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4931   -0.0657   -1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702    1.7816    0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531   -0.0032    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -1.9412   -0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767    0.1565   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390    0.1992    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    2.2919    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  2 13  1  0
  5 14  1  6
  6 15  1  0
  7 16  1  6
  8 17  1  0
  9 18  1  1
 10 19  1  0
 11 20  1  0
 11 21  1  0
 12 22  1  0
M  END
Download

3D SDF for HMDB0029932 (D-Arabino-hexos-2-ulose)


  Mrv0541 02081301462D          

 13 12  0  0  0  0            999 V2000
   -3.6297    1.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152    1.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008    1.4761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4863    1.8886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7718    1.4761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0574    1.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571    1.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716    1.8886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008    0.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4863    2.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718    0.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574    2.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571    0.6511    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  1  0  0  0
  5 11  1  1  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029932

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-6,8,10-12H,2H2/t4-,5-,6-/m1/s1

> <INCHI_KEY>
DCNMIDLYWOTSGK-HSUXUTPPSA-N

> <FORMULA>
C6H10O6

> <MOLECULAR_WEIGHT>
178.14

> <EXACT_MASS>
178.047738052

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
15.401753068103385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanal

> <ALOGPS_LOGP>
-1.48

> <JCHEM_LOGP>
-2.36011317

> <ALOGPS_LOGS>
-0.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.461806316945236

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.615541900049196

> <JCHEM_PKA_STRONGEST_BASIC>
-2.97450964373797

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
36.7159

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-glucosone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029932 (D-Arabino-hexos-2-ulose)

HMDB0029932
     RDKit          3D
D-Arabino-hexos-2-ulose
 22 21  0  0  0  0  0  0  0  0999 V2000
    2.7573    1.6950   -0.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009    0.7388    0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894   -0.4959    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218   -1.3954    1.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382   -0.7137   -0.7211 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8325   -2.0748   -0.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354    0.1322   -0.8060 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2170    1.4885   -0.7842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124   -0.2440    0.2827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2377   -1.6357    0.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3476    0.4583    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2122    1.8247    0.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293    0.8812    1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238   -0.4953   -1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646   -2.5829   -0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4931   -0.0657   -1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702    1.7816    0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531   -0.0032    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -1.9412   -0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767    0.1565   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390    0.1992    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    2.2919    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  2 13  1  0
  5 14  1  6
  6 15  1  0
  7 16  1  6
  8 17  1  0
  9 18  1  1
 10 19  1  0
 11 20  1  0
 11 21  1  0
 12 22  1  0
M  END
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PDB for HMDB0029932 (D-Arabino-hexos-2-ulose)

HEADER    PROTEIN                                 08-FEB-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-FEB-13         0                                  
HETATM    1  O   UNK     0      -6.775   2.755   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.442   3.525   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.108   2.755   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.774   3.525   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.441   2.755   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.107   3.525   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.227   2.755   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0       2.560   3.525   0.000  0.00  0.00           H+0
HETATM    9  O   UNK     0      -4.108   1.215   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.774   5.065   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.441   1.215   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.107   5.065   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.227   1.215   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    7                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0029932 (D-Arabino-hexos-2-ulose)

COMPND    HMDB0029932
HETATM    1  O1  UNL     1       2.757   1.695  -0.040  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.701   0.739   0.768  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.989  -0.496   0.519  1.00  0.00           C  
HETATM    4  O2  UNL     1       2.022  -1.395   1.387  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.238  -0.714  -0.721  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.832  -2.075  -0.734  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.035   0.132  -0.806  1.00  0.00           C  
HETATM    8  O4  UNL     1       0.217   1.489  -0.784  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.012  -0.244   0.283  1.00  0.00           C  
HETATM   10  O5  UNL     1      -1.238  -1.636   0.283  1.00  0.00           O  
HETATM   11  C6  UNL     1      -2.348   0.458   0.067  1.00  0.00           C  
HETATM   12  O6  UNL     1      -2.212   1.825   0.057  1.00  0.00           O  
HETATM   13  H1  UNL     1       3.229   0.881   1.699  1.00  0.00           H  
HETATM   14  H2  UNL     1       1.824  -0.495  -1.629  1.00  0.00           H  
HETATM   15  H3  UNL     1       1.465  -2.583  -0.200  1.00  0.00           H  
HETATM   16  H4  UNL     1      -0.493  -0.066  -1.824  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.070   1.782   0.169  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.553  -0.003   1.253  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.696  -1.941  -0.522  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.777   0.156  -0.910  1.00  0.00           H  
HETATM   21  H9  UNL     1      -3.039   0.199   0.907  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.942   2.292   0.573  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4    5
CONECT    5    6    7   14
CONECT    6   15
CONECT    7    8    9   16
CONECT    8   17
CONECT    9   10   11   18
CONECT   10   19
CONECT   11   12   20   21
CONECT   12   22
END
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SMILES for HMDB0029932 (D-Arabino-hexos-2-ulose)

[H]C(=O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO
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INCHI for HMDB0029932 (D-Arabino-hexos-2-ulose)

InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-6,8,10-12H,2H2/t4-,5-,6-/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-KetoglucoseChEBI
Arabino-hexos-2-uloseHMDB
Arabino-hexosuloseHMDB
D-Arabino-2-hexosuloseHMDB
D-GlucosoneHMDB
GalactosoneHMDB
GlucosoneHMDB
Glucosone, D isomerHMDB
Chemical FormulaC6H10O6
Average Molecular Weight178.14
Monoisotopic Molecular Weight178.047738052
IUPAC Name(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanal
Traditional NameD-glucosone
CAS Registry Number26345-59-5
SMILES
[H]C(=O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChI Identifier
InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-6,8,10-12H,2H2/t4-,5-,6-/m1/s1
InChI KeyDCNMIDLYWOTSGK-HSUXUTPPSA-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
  • Acyloin
  • Beta-hydroxy aldehyde
  • Beta-hydroxy ketone
  • Alpha-ketoaldehyde
  • Alpha-hydroxy ketone
  • Secondary alcohol
  • Ketone
  • Polyol
  • Organic oxide
  • Primary alcohol
  • Hydrocarbon derivative
  • Aldehyde
  • Alcohol
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility172 g/LALOGPS
logP-1.5ALOGPS
logP-2.4ChemAxon
logS-0.02ALOGPS
pKa (Strongest Acidic)8.62ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area115.06 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity36.72 m³·mol⁻¹ChemAxon
Polarizability15.4 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
DarkChem[M+H]+139.5931661259
DarkChem[M-H]-133.42131661259
DeepCCS[M+H]+146.86130932474
DeepCCS[M-H]-144.46530932474
DeepCCS[M-2H]-177.41830932474
DeepCCS[M+Na]+152.77330932474
AllCCS[M+H]+140.432859911
AllCCS[M+H-H2O]+136.532859911
AllCCS[M+NH4]+143.932859911
AllCCS[M+Na]+145.032859911
AllCCS[M-H]-131.832859911
AllCCS[M+Na-2H]-133.332859911
AllCCS[M+HCOO]-134.932859911

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. Predicted by Afia on May 17, 2022.1.18 minutes32390414
Predicted by Siyang on May 30, 202210.0483 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.5 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid218.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid759.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid324.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid41.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid181.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid64.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid271.0 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 Acid256.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)505.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid611.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid45.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid887.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid190.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid217.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate609.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA285.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water340.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
D-Arabino-hexos-2-ulose[H]C(=O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO2533.9Standard polar33892256
D-Arabino-hexos-2-ulose[H]C(=O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO1578.3Standard non polar33892256
D-Arabino-hexos-2-ulose[H]C(=O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO1566.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
D-Arabino-hexos-2-ulose,1TMS,isomer #1C[Si](C)(C)O[C@H](C(=O)C=O)[C@H](O)[C@H](O)CO1632.1Semi standard non polar33892256
D-Arabino-hexos-2-ulose,1TMS,isomer #2C[Si](C)(C)O[C@@H]([C@H](O)C(=O)C=O)[C@H](O)CO1615.5Semi standard non polar33892256
D-Arabino-hexos-2-ulose,1TMS,isomer #3C[Si](C)(C)O[C@H](CO)[C@@H](O)[C@H](O)C(=O)C=O1634.9Semi standard non polar33892256
D-Arabino-hexos-2-ulose,1TMS,isomer #4C[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)C=O1646.5Semi standard non polar33892256
D-Arabino-hexos-2-ulose,1TMS,isomer #5C[Si](C)(C)OC(C=O)=C(O)[C@H](O)[C@H](O)CO1762.4Semi standard non polar33892256
D-Arabino-hexos-2-ulose,2TMS,isomer #1C[Si](C)(C)O[C@H](C(=O)C=O)[C@H](O[Si](C)(C)C)[C@H](O)CO1707.5Semi standard non polar33892256
D-Arabino-hexos-2-ulose,2TMS,isomer #10C[Si](C)(C)OC[C@@H](O)[C@@H](O)C(O)=C(C=O)O[Si](C)(C)C1794.8Semi standard non polar33892256
D-Arabino-hexos-2-ulose,2TMS,isomer #2C[Si](C)(C)O[C@H](C(=O)C=O)[C@H](O)[C@@H](CO)O[Si](C)(C)C1743.1Semi standard non polar33892256
D-Arabino-hexos-2-ulose,2TMS,isomer #3C[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)C(=O)C=O1732.2Semi standard non polar33892256
D-Arabino-hexos-2-ulose,2TMS,isomer #4C[Si](C)(C)OC(C=O)=C(O[Si](C)(C)C)[C@H](O)[C@H](O)CO1772.1Semi standard non polar33892256
D-Arabino-hexos-2-ulose,2TMS,isomer #5C[Si](C)(C)O[C@@H]([C@H](O)C(=O)C=O)[C@@H](CO)O[Si](C)(C)C1734.7Semi standard non polar33892256
D-Arabino-hexos-2-ulose,2TMS,isomer #6C[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)C(=O)C=O1737.5Semi standard non polar33892256
D-Arabino-hexos-2-ulose,2TMS,isomer #7C[Si](C)(C)OC(C=O)=C(O)[C@H](O[Si](C)(C)C)[C@H](O)CO1811.3Semi standard non polar33892256
D-Arabino-hexos-2-ulose,2TMS,isomer #8C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)C(=O)C=O1742.9Semi standard non polar33892256
D-Arabino-hexos-2-ulose,2TMS,isomer #9C[Si](C)(C)OC(C=O)=C(O)[C@H](O)[C@@H](CO)O[Si](C)(C)C1793.3Semi standard non polar33892256
D-Arabino-hexos-2-ulose,3TMS,isomer #1C[Si](C)(C)O[C@H](C(=O)C=O)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C1780.9Semi standard non polar33892256
D-Arabino-hexos-2-ulose,3TMS,isomer #10C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O)C(O)=C(C=O)O[Si](C)(C)C1891.1Semi standard non polar33892256
D-Arabino-hexos-2-ulose,3TMS,isomer #2C[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(=O)C=O1778.7Semi standard non polar33892256
D-Arabino-hexos-2-ulose,3TMS,isomer #3C[Si](C)(C)OC(C=O)=C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO1853.5Semi standard non polar33892256
D-Arabino-hexos-2-ulose,3TMS,isomer #4C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)C(=O)C=O1787.5Semi standard non polar33892256
D-Arabino-hexos-2-ulose,3TMS,isomer #5C[Si](C)(C)OC(C=O)=C(O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C1865.2Semi standard non polar33892256
D-Arabino-hexos-2-ulose,3TMS,isomer #6C[Si](C)(C)OC[C@@H](O)[C@@H](O)C(O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C1856.3Semi standard non polar33892256
D-Arabino-hexos-2-ulose,3TMS,isomer #7C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)C(=O)C=O1811.0Semi standard non polar33892256
D-Arabino-hexos-2-ulose,3TMS,isomer #8C[Si](C)(C)OC(C=O)=C(O)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C1904.9Semi standard non polar33892256
D-Arabino-hexos-2-ulose,3TMS,isomer #9C[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C)C(O)=C(C=O)O[Si](C)(C)C1909.5Semi standard non polar33892256
D-Arabino-hexos-2-ulose,4TMS,isomer #1C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C(=O)C=O1796.6Semi standard non polar33892256
D-Arabino-hexos-2-ulose,4TMS,isomer #2C[Si](C)(C)OC(C=O)=C(O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C1865.6Semi standard non polar33892256
D-Arabino-hexos-2-ulose,4TMS,isomer #3C[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C1879.7Semi standard non polar33892256
D-Arabino-hexos-2-ulose,4TMS,isomer #4C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O)C(O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C1876.2Semi standard non polar33892256
D-Arabino-hexos-2-ulose,4TMS,isomer #5C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O)=C(C=O)O[Si](C)(C)C1960.3Semi standard non polar33892256
D-Arabino-hexos-2-ulose,5TMS,isomer #1C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C1884.4Semi standard non polar33892256
D-Arabino-hexos-2-ulose,5TMS,isomer #1C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C=O)O[Si](C)(C)C1876.9Standard non polar33892256
D-Arabino-hexos-2-ulose,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H](C(=O)C=O)[C@H](O)[C@H](O)CO1882.4Semi standard non polar33892256
D-Arabino-hexos-2-ulose,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]([C@H](O)C(=O)C=O)[C@H](O)CO1873.7Semi standard non polar33892256
D-Arabino-hexos-2-ulose,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H](CO)[C@@H](O)[C@H](O)C(=O)C=O1898.7Semi standard non polar33892256
D-Arabino-hexos-2-ulose,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)C=O1903.5Semi standard non polar33892256
D-Arabino-hexos-2-ulose,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(C=O)=C(O)[C@H](O)[C@H](O)CO2004.6Semi standard non polar33892256
D-Arabino-hexos-2-ulose,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H](C(=O)C=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO2175.8Semi standard non polar33892256
D-Arabino-hexos-2-ulose,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O)C(O)=C(C=O)O[Si](C)(C)C(C)(C)C2265.8Semi standard non polar33892256
D-Arabino-hexos-2-ulose,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@H](C(=O)C=O)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C2216.5Semi standard non polar33892256
D-Arabino-hexos-2-ulose,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)C=O2201.9Semi standard non polar33892256
D-Arabino-hexos-2-ulose,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(C=O)=C(O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO2269.7Semi standard non polar33892256
D-Arabino-hexos-2-ulose,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H]([C@H](O)C(=O)C=O)[C@@H](CO)O[Si](C)(C)C(C)(C)C2191.1Semi standard non polar33892256
D-Arabino-hexos-2-ulose,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C(=O)C=O2193.3Semi standard non polar33892256
D-Arabino-hexos-2-ulose,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(C=O)=C(O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO2296.5Semi standard non polar33892256
D-Arabino-hexos-2-ulose,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)C(=O)C=O2192.7Semi standard non polar33892256
D-Arabino-hexos-2-ulose,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(C=O)=C(O)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C2279.1Semi standard non polar33892256
D-Arabino-hexos-2-ulose,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@H](C(=O)C=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C2457.8Semi standard non polar33892256
D-Arabino-hexos-2-ulose,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(O)=C(C=O)O[Si](C)(C)C(C)(C)C2576.8Semi standard non polar33892256
D-Arabino-hexos-2-ulose,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)C=O2459.1Semi standard non polar33892256
D-Arabino-hexos-2-ulose,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(C=O)=C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO2534.7Semi standard non polar33892256
D-Arabino-hexos-2-ulose,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)C=O2478.0Semi standard non polar33892256
D-Arabino-hexos-2-ulose,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(C=O)=C(O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C2558.3Semi standard non polar33892256
D-Arabino-hexos-2-ulose,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O)C(O[Si](C)(C)C(C)(C)C)=C(C=O)O[Si](C)(C)C(C)(C)C2540.8Semi standard non polar33892256
D-Arabino-hexos-2-ulose,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C(=O)C=O2454.3Semi standard non polar33892256
D-Arabino-hexos-2-ulose,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(C=O)=C(O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C2599.7Semi standard non polar33892256
D-Arabino-hexos-2-ulose,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(O)=C(C=O)O[Si](C)(C)C(C)(C)C2611.2Semi standard non polar33892256
D-Arabino-hexos-2-ulose,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)C=O2692.3Semi standard non polar33892256
D-Arabino-hexos-2-ulose,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(C=O)=C(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C2766.5Semi standard non polar33892256
D-Arabino-hexos-2-ulose,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C=O)O[Si](C)(C)C(C)(C)C2775.2Semi standard non polar33892256
D-Arabino-hexos-2-ulose,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(O[Si](C)(C)C(C)(C)C)=C(C=O)O[Si](C)(C)C(C)(C)C2789.2Semi standard non polar33892256
D-Arabino-hexos-2-ulose,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(O)=C(C=O)O[Si](C)(C)C(C)(C)C2871.2Semi standard non polar33892256
D-Arabino-hexos-2-ulose,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C=O)O[Si](C)(C)C(C)(C)C2970.9Semi standard non polar33892256
D-Arabino-hexos-2-ulose,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C=O)O[Si](C)(C)C(C)(C)C2721.0Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - D-Arabino-hexos-2-ulose GC-MS (Non-derivatized) - 70eV, Positivesplash10-08fu-9200000000-c7d2b73a4e0dbea20ff62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Arabino-hexos-2-ulose GC-MS (4 TMS) - 70eV, Positivesplash10-0a4i-9115400000-f6c438e1c278e2d936422017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Arabino-hexos-2-ulose GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Arabino-hexos-2-ulose 10V, Positive-QTOFsplash10-004i-3900000000-ffa5a5544d276e9d1dda2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Arabino-hexos-2-ulose 20V, Positive-QTOFsplash10-0a4i-9200000000-21d1943666bfb7e9db752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Arabino-hexos-2-ulose 40V, Positive-QTOFsplash10-0a4i-9000000000-c191e858633916429e342016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Arabino-hexos-2-ulose 10V, Negative-QTOFsplash10-002r-9600000000-05f8bfeca6ccac3848482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Arabino-hexos-2-ulose 20V, Negative-QTOFsplash10-053i-9100000000-d0e63ccc41e89e5c6b782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Arabino-hexos-2-ulose 40V, Negative-QTOFsplash10-0a4i-9000000000-6a23bf6d2b1af599ca732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Arabino-hexos-2-ulose 10V, Positive-QTOFsplash10-0uk9-4900000000-fec976bda3e5e4d054102021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Arabino-hexos-2-ulose 20V, Positive-QTOFsplash10-03k9-9100000000-0fd3464719d1c5f100882021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Arabino-hexos-2-ulose 40V, Positive-QTOFsplash10-03dl-9000000000-ba9850c4980f368f266b2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Arabino-hexos-2-ulose 10V, Negative-QTOFsplash10-0kea-5900000000-83c72069a507e787efd32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Arabino-hexos-2-ulose 20V, Negative-QTOFsplash10-0a4i-9000000000-f4a38a36f51c0b25f7e52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Arabino-hexos-2-ulose 40V, Negative-QTOFsplash10-0a4i-9000000000-7ff4bfa5b14db834461e2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001198
KNApSAcK IDNot Available
Chemspider ID140353
KEGG Compound IDNot Available
BioCyc IDCPD-13129
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound159630
PDB IDNot Available
ChEBI ID52417
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .