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Showing metabocard for 2,3-Diketo-L-gulonate (HMDB0006511)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-05-23 13:08:48 UTC
Update Date2021-09-14 15:45:00 UTC
HMDB IDHMDB0006511
Secondary Accession Numbers
  • HMDB06511
Metabolite Identification
Common Name2,3-Diketo-L-gulonate
Description2,3-Diketo-L-gulonate, also known as 2,3-diketo-L-gulonic acid, belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group. 2,3-Diketo-L-gulonate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 2,3-diketo-L-gulonate a potential biomarker for the consumption of these foods. 2,3-Diketo-L-gulonate is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on 2,3-Diketo-L-gulonate.
Structure
Data?1582752388
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006511 (2,3-Diketo-L-gulonate)


  Mrv0541 02231220412D          

 13 12  0  0  1  0            999 V2000
   11.2419   -7.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5275   -7.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8130   -7.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0985   -7.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3841   -7.0506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6695   -7.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9551   -7.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9564   -7.4632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2419   -6.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5275   -8.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8130   -6.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0985   -8.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3841   -6.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  9  1  2  0  0  0  0
 10  2  2  0  0  0  0
 11  3  2  0  0  0  0
 12  4  1  6  0  0  0
  5 13  1  6  0  0  0
M  END
Download

3D MOL for HMDB0006511 (2,3-Diketo-L-gulonate)

HMDB0006511
     RDKit          3D
2,3-Diketo-L-gulonate
 21 20  0  0  0  0  0  0  0  0999 V2000
    3.6258    1.5376    0.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845    0.5089   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549    0.0628   -1.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108   -0.1658   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941   -1.1775   -0.9295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0615    0.2925    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    1.3037    1.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236   -0.4050    0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975   -1.4997   -0.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3806    0.5139    0.4679 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3761    0.9695   -0.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525   -0.1946    0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258   -1.3025    0.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6446    0.6263   -2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734   -0.7535    1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200   -1.2115   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845    1.3958    1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383    0.5608   -1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4628    0.5605    0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123   -0.5250    1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224   -1.0973   -0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  3 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  1
 11 18  1  0
 12 19  1  0
 12 20  1  0
 13 21  1  0
M  END
Download

3D SDF for HMDB0006511 (2,3-Diketo-L-gulonate)


  Mrv0541 02231220412D          

 13 12  0  0  1  0            999 V2000
   11.2419   -7.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5275   -7.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8130   -7.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0985   -7.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3841   -7.0506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6695   -7.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9551   -7.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9564   -7.4632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2419   -6.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5275   -8.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8130   -6.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0985   -8.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3841   -6.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  9  1  2  0  0  0  0
 10  2  2  0  0  0  0
 11  3  2  0  0  0  0
 12  4  1  6  0  0  0
  5 13  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0006511

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/t2-,3?/m0/s1

> <INCHI_KEY>
GJQWCDSAOUMKSE-SCQFTWEKSA-N

> <FORMULA>
C6H8O7

> <MOLECULAR_WEIGHT>
192.1235

> <EXACT_MASS>
192.02700261

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
15.769445776906284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-4,5,6-trihydroxy-2,3-dioxohexanoic acid

> <ALOGPS_LOGP>
-1.77

> <JCHEM_LOGP>
-1.5706350913333333

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.608625314428354

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3785633515230975

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9800693774085065

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
37.038000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-4,5,6-trihydroxy-2,3-dioxohexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006511 (2,3-Diketo-L-gulonate)

HMDB0006511
     RDKit          3D
2,3-Diketo-L-gulonate
 21 20  0  0  0  0  0  0  0  0999 V2000
    3.6258    1.5376    0.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845    0.5089   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549    0.0628   -1.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108   -0.1658   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941   -1.1775   -0.9295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0615    0.2925    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    1.3037    1.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236   -0.4050    0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975   -1.4997   -0.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3806    0.5139    0.4679 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3761    0.9695   -0.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525   -0.1946    0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258   -1.3025    0.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6446    0.6263   -2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734   -0.7535    1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200   -1.2115   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845    1.3958    1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383    0.5608   -1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4628    0.5605    0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123   -0.5250    1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224   -1.0973   -0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  3 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  1
 11 18  1  0
 12 19  1  0
 12 20  1  0
 13 21  1  0
M  END
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PDB for HMDB0006511 (2,3-Diketo-L-gulonate)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      20.985 -13.161   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.651 -13.931   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.318 -13.161   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.984 -13.931   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.650 -13.161   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.316 -13.931   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.983 -13.161   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      22.319 -13.931   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      20.985 -11.621   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      19.651 -15.471   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      18.318 -11.621   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      16.984 -15.471   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      15.650 -11.621   0.000  0.00  0.00           O+0
CONECT    1    2    8    9                                                  
CONECT    2    1    3   10                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    1                                                            
CONECT    9    1                                                            
CONECT   10    2                                                            
CONECT   11    3                                                            
CONECT   12    4                                                            
CONECT   13    5                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0006511 (2,3-Diketo-L-gulonate)

COMPND    HMDB0006511
HETATM    1  O1  UNL     1       3.626   1.538   0.361  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.385   0.509  -0.343  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.355   0.063  -1.204  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.111  -0.166  -0.227  1.00  0.00           C  
HETATM    5  O3  UNL     1       1.894  -1.178  -0.930  1.00  0.00           O  
HETATM    6  C3  UNL     1       1.061   0.293   0.685  1.00  0.00           C  
HETATM    7  O4  UNL     1       1.294   1.304   1.380  1.00  0.00           O  
HETATM    8  C4  UNL     1      -0.224  -0.405   0.789  1.00  0.00           C  
HETATM    9  O5  UNL     1      -0.298  -1.500  -0.055  1.00  0.00           O  
HETATM   10  C5  UNL     1      -1.381   0.514   0.468  1.00  0.00           C  
HETATM   11  O6  UNL     1      -1.376   0.969  -0.824  1.00  0.00           O  
HETATM   12  C6  UNL     1      -2.652  -0.195   0.861  1.00  0.00           C  
HETATM   13  O7  UNL     1      -2.926  -1.302   0.097  1.00  0.00           O  
HETATM   14  H1  UNL     1       4.645   0.626  -2.006  1.00  0.00           H  
HETATM   15  H2  UNL     1      -0.373  -0.753   1.840  1.00  0.00           H  
HETATM   16  H3  UNL     1      -0.720  -1.211  -0.893  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.284   1.396   1.145  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.038   0.561  -1.417  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.463   0.561   0.876  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.512  -0.525   1.922  1.00  0.00           H  
HETATM   21  H8  UNL     1      -3.122  -1.097  -0.835  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   14
CONECT    4    5    5    6
CONECT    6    7    7    8
CONECT    8    9   10   15
CONECT    9   16
CONECT   10   11   12   17
CONECT   11   18
CONECT   12   13   19   20
CONECT   13   21
END
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SMILES for HMDB0006511 (2,3-Diketo-L-gulonate)

OC[C@H](O)C(O)C(=O)C(=O)C(O)=O
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INCHI for HMDB0006511 (2,3-Diketo-L-gulonate)

InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/t2-,3?/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2,3-Diketo-L-gulonic acidGenerator
(4R,5S)-4,5,6-Trihydroxy-2,3-dioxohexanoateHMDB
(4R,5S)-4,5,6-Trihydroxy-2,3-dioxohexanoic acidHMDB
2,3-diketo-L Gulonic acidHMDB
2,3-Diketogulonic acidHMDB
Diketogulonic acidHMDB
L-threo-2,3-Hexodiulosonic acidHMDB
L-threo-hexo-2,3-Diulosonic acidHMDB
Chemical FormulaC6H8O7
Average Molecular Weight192.1235
Monoisotopic Molecular Weight192.02700261
IUPAC Name(5S)-4,5,6-trihydroxy-2,3-dioxohexanoic acid
Traditional Name(5S)-4,5,6-trihydroxy-2,3-dioxohexanoic acid
CAS Registry Number3445-22-5
SMILES
OC[C@H](O)C(O)C(=O)C(=O)C(O)=O
InChI Identifier
InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/t2-,3?/m0/s1
InChI KeyGJQWCDSAOUMKSE-SCQFTWEKSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentSugar acids and derivatives
Alternative Parents
Substituents
  • Hexose monosaccharide
  • Medium-chain keto acid
  • Beta-keto acid
  • Sugar acid
  • Acyloin
  • Alpha-keto acid
  • Alpha-diketone
  • Beta-hydroxy ketone
  • Keto acid
  • Monosaccharide
  • Alpha-hydroxy ketone
  • Ketone
  • Secondary alcohol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Polyol
  • Hydrocarbon derivative
  • Carbonyl group
  • Alcohol
  • Organic oxide
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
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 Solubility59.9 g/LALOGPS
logP-1.8ALOGPS
logP-1.6ChemAxon
logS-0.51ALOGPS
pKa (Strongest Acidic)2.38ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area132.13 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity37.04 m³·mol⁻¹ChemAxon
Polarizability15.77 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]+142.88431661259
DarkChem[M-H]-139.11731661259
DeepCCS[M+H]+138.40130932474
DeepCCS[M-H]-136.00530932474
DeepCCS[M-2H]-171.14430932474
DeepCCS[M+Na]+146.10130932474
AllCCS[M+H]+141.132859911
AllCCS[M+H-H2O]+137.332859911
AllCCS[M+NH4]+144.632859911
AllCCS[M+Na]+145.632859911
AllCCS[M-H]-131.932859911
AllCCS[M+Na-2H]-133.032859911
AllCCS[M+HCOO]-134.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,3-Diketo-L-gulonateOC[C@H](O)C(O)C(=O)C(=O)C(O)=O2732.6Standard polar33892256
2,3-Diketo-L-gulonateOC[C@H](O)C(O)C(=O)C(=O)C(O)=O1766.0Standard non polar33892256
2,3-Diketo-L-gulonateOC[C@H](O)C(O)C(=O)C(=O)C(O)=O1539.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,3-Diketo-L-gulonate,1TMS,isomer #1C[Si](C)(C)OC[C@H](O)C(O)C(=O)C(=O)C(=O)O1661.7Semi standard non polar33892256
2,3-Diketo-L-gulonate,1TMS,isomer #2C[Si](C)(C)O[C@@H](CO)C(O)C(=O)C(=O)C(=O)O1688.2Semi standard non polar33892256
2,3-Diketo-L-gulonate,1TMS,isomer #3C[Si](C)(C)OC(C(=O)C(=O)C(=O)O)[C@@H](O)CO1634.3Semi standard non polar33892256
2,3-Diketo-L-gulonate,1TMS,isomer #4C[Si](C)(C)OC(=O)C(=O)C(=O)C(O)[C@@H](O)CO1618.9Semi standard non polar33892256
2,3-Diketo-L-gulonate,1TMS,isomer #5C[Si](C)(C)OC(C(=O)C(=O)O)=C(O)[C@@H](O)CO1681.9Semi standard non polar33892256
2,3-Diketo-L-gulonate,2TMS,isomer #1C[Si](C)(C)OC[C@H](O[Si](C)(C)C)C(O)C(=O)C(=O)C(=O)O1787.5Semi standard non polar33892256
2,3-Diketo-L-gulonate,2TMS,isomer #10C[Si](C)(C)OC(=O)C(=O)C(O[Si](C)(C)C)=C(O)[C@@H](O)CO1725.6Semi standard non polar33892256
2,3-Diketo-L-gulonate,2TMS,isomer #2C[Si](C)(C)OC[C@H](O)C(O[Si](C)(C)C)C(=O)C(=O)C(=O)O1781.9Semi standard non polar33892256
2,3-Diketo-L-gulonate,2TMS,isomer #3C[Si](C)(C)OC[C@H](O)C(O)C(=O)C(=O)C(=O)O[Si](C)(C)C1748.7Semi standard non polar33892256
2,3-Diketo-L-gulonate,2TMS,isomer #4C[Si](C)(C)OC[C@H](O)C(O)=C(O[Si](C)(C)C)C(=O)C(=O)O1744.6Semi standard non polar33892256
2,3-Diketo-L-gulonate,2TMS,isomer #5C[Si](C)(C)OC(C(=O)C(=O)C(=O)O)[C@H](CO)O[Si](C)(C)C1782.4Semi standard non polar33892256
2,3-Diketo-L-gulonate,2TMS,isomer #6C[Si](C)(C)OC(=O)C(=O)C(=O)C(O)[C@H](CO)O[Si](C)(C)C1764.8Semi standard non polar33892256
2,3-Diketo-L-gulonate,2TMS,isomer #7C[Si](C)(C)OC(C(=O)C(=O)O)=C(O)[C@H](CO)O[Si](C)(C)C1765.4Semi standard non polar33892256
2,3-Diketo-L-gulonate,2TMS,isomer #8C[Si](C)(C)OC(=O)C(=O)C(=O)C(O[Si](C)(C)C)[C@@H](O)CO1717.1Semi standard non polar33892256
2,3-Diketo-L-gulonate,2TMS,isomer #9C[Si](C)(C)OC(C(=O)C(=O)O)=C(O[Si](C)(C)C)[C@@H](O)CO1748.3Semi standard non polar33892256
2,3-Diketo-L-gulonate,3TMS,isomer #1C[Si](C)(C)OC[C@H](O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)C(=O)C(=O)O1847.1Semi standard non polar33892256
2,3-Diketo-L-gulonate,3TMS,isomer #10C[Si](C)(C)OC(=O)C(=O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](O)CO1816.3Semi standard non polar33892256
2,3-Diketo-L-gulonate,3TMS,isomer #2C[Si](C)(C)OC[C@H](O[Si](C)(C)C)C(O)C(=O)C(=O)C(=O)O[Si](C)(C)C1848.2Semi standard non polar33892256
2,3-Diketo-L-gulonate,3TMS,isomer #3C[Si](C)(C)OC[C@H](O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(=O)C(=O)O1830.1Semi standard non polar33892256
2,3-Diketo-L-gulonate,3TMS,isomer #4C[Si](C)(C)OC[C@H](O)C(O[Si](C)(C)C)C(=O)C(=O)C(=O)O[Si](C)(C)C1862.1Semi standard non polar33892256
2,3-Diketo-L-gulonate,3TMS,isomer #5C[Si](C)(C)OC[C@H](O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)C(=O)O1846.6Semi standard non polar33892256
2,3-Diketo-L-gulonate,3TMS,isomer #6C[Si](C)(C)OC[C@H](O)C(O)=C(O[Si](C)(C)C)C(=O)C(=O)O[Si](C)(C)C1809.3Semi standard non polar33892256
2,3-Diketo-L-gulonate,3TMS,isomer #7C[Si](C)(C)OC(=O)C(=O)C(=O)C(O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C1841.5Semi standard non polar33892256
2,3-Diketo-L-gulonate,3TMS,isomer #8C[Si](C)(C)OC(C(=O)C(=O)O)=C(O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C1862.2Semi standard non polar33892256
2,3-Diketo-L-gulonate,3TMS,isomer #9C[Si](C)(C)OC(=O)C(=O)C(O[Si](C)(C)C)=C(O)[C@H](CO)O[Si](C)(C)C1819.3Semi standard non polar33892256
2,3-Diketo-L-gulonate,4TMS,isomer #1C[Si](C)(C)OC[C@H](O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)C(=O)C(=O)O[Si](C)(C)C1894.4Semi standard non polar33892256
2,3-Diketo-L-gulonate,4TMS,isomer #2C[Si](C)(C)OC[C@H](O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)C(=O)O1916.6Semi standard non polar33892256
2,3-Diketo-L-gulonate,4TMS,isomer #3C[Si](C)(C)OC[C@H](O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(=O)C(=O)O[Si](C)(C)C1861.8Semi standard non polar33892256
2,3-Diketo-L-gulonate,4TMS,isomer #4C[Si](C)(C)OC[C@H](O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)C(=O)O[Si](C)(C)C1894.9Semi standard non polar33892256
2,3-Diketo-L-gulonate,4TMS,isomer #5C[Si](C)(C)OC(=O)C(=O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C1907.3Semi standard non polar33892256
2,3-Diketo-L-gulonate,5TMS,isomer #1C[Si](C)(C)OC[C@H](O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)C(=O)O[Si](C)(C)C1890.0Semi standard non polar33892256
2,3-Diketo-L-gulonate,5TMS,isomer #1C[Si](C)(C)OC[C@H](O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)C(=O)O[Si](C)(C)C1919.8Standard non polar33892256
2,3-Diketo-L-gulonate,5TMS,isomer #1C[Si](C)(C)OC[C@H](O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)C(=O)O[Si](C)(C)C1949.7Standard polar33892256
2,3-Diketo-L-gulonate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H](O)C(O)C(=O)C(=O)C(=O)O1937.9Semi standard non polar33892256
2,3-Diketo-L-gulonate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H](CO)C(O)C(=O)C(=O)C(=O)O1954.0Semi standard non polar33892256
2,3-Diketo-L-gulonate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(C(=O)C(=O)C(=O)O)[C@@H](O)CO1897.7Semi standard non polar33892256
2,3-Diketo-L-gulonate,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(=O)C(=O)C(O)[C@@H](O)CO1882.5Semi standard non polar33892256
2,3-Diketo-L-gulonate,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(C(=O)C(=O)O)=C(O)[C@@H](O)CO1958.9Semi standard non polar33892256
2,3-Diketo-L-gulonate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)C(O)C(=O)C(=O)C(=O)O2250.5Semi standard non polar33892256
2,3-Diketo-L-gulonate,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)C(=O)C(O[Si](C)(C)C(C)(C)C)=C(O)[C@@H](O)CO2214.2Semi standard non polar33892256
2,3-Diketo-L-gulonate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@H](O)C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)C(=O)O2258.1Semi standard non polar33892256
2,3-Diketo-L-gulonate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@H](O)C(O)C(=O)C(=O)C(=O)O[Si](C)(C)C(C)(C)C2207.6Semi standard non polar33892256
2,3-Diketo-L-gulonate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@H](O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)O2220.7Semi standard non polar33892256
2,3-Diketo-L-gulonate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(C(=O)C(=O)C(=O)O)[C@H](CO)O[Si](C)(C)C(C)(C)C2243.6Semi standard non polar33892256
2,3-Diketo-L-gulonate,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C(=O)C(=O)C(O)[C@H](CO)O[Si](C)(C)C(C)(C)C2220.5Semi standard non polar33892256
2,3-Diketo-L-gulonate,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(C(=O)C(=O)O)=C(O)[C@H](CO)O[Si](C)(C)C(C)(C)C2252.0Semi standard non polar33892256
2,3-Diketo-L-gulonate,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C(=O)C(=O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)CO2186.8Semi standard non polar33892256
2,3-Diketo-L-gulonate,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(C(=O)C(=O)O)=C(O[Si](C)(C)C(C)(C)C)[C@@H](O)CO2244.6Semi standard non polar33892256
2,3-Diketo-L-gulonate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)C(=O)O2517.1Semi standard non polar33892256
2,3-Diketo-L-gulonate,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)C(=O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@@H](O)CO2517.5Semi standard non polar33892256
2,3-Diketo-L-gulonate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)C(O)C(=O)C(=O)C(=O)O[Si](C)(C)C(C)(C)C2501.6Semi standard non polar33892256
2,3-Diketo-L-gulonate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)C(O)=C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)O2502.8Semi standard non polar33892256
2,3-Diketo-L-gulonate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@H](O)C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)C(=O)O[Si](C)(C)C(C)(C)C2532.4Semi standard non polar33892256
2,3-Diketo-L-gulonate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC[C@H](O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)O2545.3Semi standard non polar33892256
2,3-Diketo-L-gulonate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC[C@H](O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)O[Si](C)(C)C(C)(C)C2493.5Semi standard non polar33892256
2,3-Diketo-L-gulonate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C(=O)C(=O)C(O[Si](C)(C)C(C)(C)C)[C@H](CO)O[Si](C)(C)C(C)(C)C2499.1Semi standard non polar33892256
2,3-Diketo-L-gulonate,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(C(=O)C(=O)O)=C(O[Si](C)(C)C(C)(C)C)[C@H](CO)O[Si](C)(C)C(C)(C)C2550.1Semi standard non polar33892256
2,3-Diketo-L-gulonate,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)C(=O)C(O[Si](C)(C)C(C)(C)C)=C(O)[C@H](CO)O[Si](C)(C)C(C)(C)C2508.0Semi standard non polar33892256
2,3-Diketo-L-gulonate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)C(=O)O[Si](C)(C)C(C)(C)C2752.7Semi standard non polar33892256
2,3-Diketo-L-gulonate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@H](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(=O)C(=O)O2759.2Semi standard non polar33892256
2,3-Diketo-L-gulonate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)C(O)=C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)O[Si](C)(C)C(C)(C)C2727.1Semi standard non polar33892256
2,3-Diketo-L-gulonate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@H](O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)O[Si](C)(C)C(C)(C)C2762.1Semi standard non polar33892256
2,3-Diketo-L-gulonate,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(=O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@H](CO)O[Si](C)(C)C(C)(C)C2770.8Semi standard non polar33892256
2,3-Diketo-L-gulonate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H](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(=O)C(=O)O[Si](C)(C)C(C)(C)C2972.2Semi standard non polar33892256
2,3-Diketo-L-gulonate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H](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(=O)C(=O)O[Si](C)(C)C(C)(C)C2800.9Standard non polar33892256
2,3-Diketo-L-gulonate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H](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(=O)C(=O)O[Si](C)(C)C(C)(C)C2570.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Diketo-L-gulonate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0nn9-9200000000-1cbed9b2b56caa085c4a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Diketo-L-gulonate GC-MS (4 TMS) - 70eV, Positivesplash10-02or-7339800000-1615efb2d0feaa5735ea2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Diketo-L-gulonate 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 - 2,3-Diketo-L-gulonate 10V, Negative-QTOFsplash10-0g4l-9700000000-6d882e161ed0ab1a76562017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Diketo-L-gulonate 20V, Negative-QTOFsplash10-0a4r-9300000000-c5167767732d60eead4b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Diketo-L-gulonate 40V, Negative-QTOFsplash10-0a4i-9000000000-f6c0690482bc1a9402372017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Diketo-L-gulonate 10V, Negative-QTOFsplash10-005j-7900000000-095b22b39dbcc6d9fa052021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Diketo-L-gulonate 20V, Negative-QTOFsplash10-0pb9-9200000000-05380c64aede8d94e31b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Diketo-L-gulonate 40V, Negative-QTOFsplash10-0a4i-9000000000-84c78a8bd0634d2dfffc2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Diketo-L-gulonate 10V, Positive-QTOFsplash10-004l-1900000000-1d6c68c73855ddcddb542017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Diketo-L-gulonate 20V, Positive-QTOFsplash10-08mi-9500000000-c792fe4653b44e9ab3722017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Diketo-L-gulonate 40V, Positive-QTOFsplash10-0ab9-9000000000-16a4d7310299656e77442017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Diketo-L-gulonate 10V, Positive-QTOFsplash10-01c0-6900000000-f68a48e03dbb51e873732021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Diketo-L-gulonate 20V, Positive-QTOFsplash10-11ou-9500000000-f51f88025205022293152021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Diketo-L-gulonate 40V, Positive-QTOFsplash10-0btd-9000000000-b607173f6a4870d24b5f2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023950
KNApSAcK IDNot Available
Chemspider ID35015997
KEGG Compound IDC04575
BioCyc IDNot Available
BiGG ID45750
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53477844
PDB IDNot Available
ChEBI ID15622
Food Biomarker OntologyNot Available
VMH ID23DOGULN
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available