Hmdb loader

Showing metabocard for 2-Hydroxy-2-(2-oxopropyl)butanedioic acid (HMDB0059927)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-20 21:10:39 UTC
Update Date2023-02-21 17:29:37 UTC
HMDB IDHMDB0059927
Secondary Accession Numbers
  • HMDB59927
Metabolite Identification
Common Name2-Hydroxy-2-(2-oxopropyl)butanedioic acid
Description2-Hydroxy-2-(2-oxopropyl)butanedioic acid belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. 2-Hydroxy-2-(2-oxopropyl)butanedioic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1677000577
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059927 (2-Hydroxy-2-(2-oxopropyl)butanedioic acid)

?
  Mrv0541 03201314102D          

 13 12  0  0  0  0            999 V2000
   -1.4341    1.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216    0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341    0.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966    0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159    0.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986   -0.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304    0.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448    0.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304    1.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6284   -0.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159   -1.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6284   -2.0188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6091   -1.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0059927 (2-Hydroxy-2-(2-oxopropyl)butanedioic acid)

HMDB0059927
     RDKit          3D
2-Hydroxy-2-(2-oxopropyl)butanedioic acid
 23 22  0  0  0  0  0  0  0  0999 V2000
    2.1868   -1.4578    0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957   -0.9898   -0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053   -1.7661   -1.5870 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456    0.3489   -0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972    0.7194    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150    0.5651    1.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931    0.1220   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798   -1.3091   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665   -2.0964    0.3647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353   -1.8358   -0.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970    2.2093   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872    2.5597   -1.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608    3.0741    1.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7672   -2.3872    0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5425   -1.6994    1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801   -0.7054    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247    0.5992   -1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470    1.1161   -0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162    1.1154    1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935    0.5529   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998    0.5682    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875   -2.7205   -1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5717    3.4172    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
 10 22  1  0
 13 23  1  0
M  END
Download

3D SDF for HMDB0059927 (2-Hydroxy-2-(2-oxopropyl)butanedioic acid)

?
  Mrv0541 03201314102D          

 13 12  0  0  0  0            999 V2000
   -1.4341    1.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216    0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341    0.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966    0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159    0.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986   -0.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304    0.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448    0.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304    1.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6284   -0.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159   -1.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6284   -2.0188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6091   -1.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059927

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O6/c1-4(8)2-7(13,6(11)12)3-5(9)10/h13H,2-3H2,1H3,(H,9,10)(H,11,12)

> <INCHI_KEY>
FBBVDCTXVFGXRW-UHFFFAOYSA-N

> <FORMULA>
C7H10O6

> <MOLECULAR_WEIGHT>
190.1507

> <EXACT_MASS>
190.047738052

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
16.53042280832172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-2-(2-oxopropyl)butanedioic acid

> <ALOGPS_LOGP>
-1.18

> <JCHEM_LOGP>
-0.9930619293333333

> <ALOGPS_LOGS>
0.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.237541786749926

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3158959983416976

> <JCHEM_PKA_STRONGEST_BASIC>
-4.14841483295032

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
39.175

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-2-(2-oxopropyl)butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0059927 (2-Hydroxy-2-(2-oxopropyl)butanedioic acid)

HMDB0059927
     RDKit          3D
2-Hydroxy-2-(2-oxopropyl)butanedioic acid
 23 22  0  0  0  0  0  0  0  0999 V2000
    2.1868   -1.4578    0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957   -0.9898   -0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053   -1.7661   -1.5870 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456    0.3489   -0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972    0.7194    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150    0.5651    1.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931    0.1220   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798   -1.3091   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665   -2.0964    0.3647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353   -1.8358   -0.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970    2.2093   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872    2.5597   -1.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608    3.0741    1.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7672   -2.3872    0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5425   -1.6994    1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801   -0.7054    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247    0.5992   -1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470    1.1161   -0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162    1.1154    1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935    0.5529   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998    0.5682    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875   -2.7205   -1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5717    3.4172    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
 10 22  1  0
 13 23  1  0
M  END
Download

PDB for HMDB0059927 (2-Hydroxy-2-(2-oxopropyl)butanedioic acid)

HEADER    PROTEIN                                 20-MAR-13   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: ?                                                 
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-13         0                                  
HETATM    1  O   UNK     0      -2.677   2.900   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.907   1.566   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.677   0.233   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.367   1.566   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.403   0.233   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.931  -0.537   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.737   1.003   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.070   0.233   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.737   2.543   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.173  -1.101   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.403  -2.435   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.173  -3.768   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.137  -2.435   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7   10                                             
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
Download

3D PDB for HMDB0059927 (2-Hydroxy-2-(2-oxopropyl)butanedioic acid)

COMPND    HMDB0059927
HETATM    1  C1  UNL     1       2.187  -1.458   0.523  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.396  -0.990  -0.636  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.205  -1.766  -1.587  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.846   0.349  -0.680  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.297   0.719   0.196  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.015   0.565   1.557  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.593   0.122  -0.171  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.780  -1.309  -0.138  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.967  -2.096   0.365  1.00  0.00           O  
HETATM   10  O4  UNL     1      -2.935  -1.836  -0.699  1.00  0.00           O  
HETATM   11  C7  UNL     1      -0.497   2.209  -0.007  1.00  0.00           C  
HETATM   12  O5  UNL     1      -0.787   2.560  -1.175  1.00  0.00           O  
HETATM   13  O6  UNL     1      -0.361   3.074   1.038  1.00  0.00           O  
HETATM   14  H1  UNL     1       2.767  -2.387   0.263  1.00  0.00           H  
HETATM   15  H2  UNL     1       1.542  -1.699   1.391  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.980  -0.705   0.806  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.525   0.599  -1.742  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.647   1.116  -0.459  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.816   1.115   1.743  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.893   0.553  -1.174  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.400   0.568   0.508  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.988  -2.720  -1.176  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.572   3.417   1.254  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3    4
CONECT    4    5   17   18
CONECT    5    6    7   11
CONECT    6   19
CONECT    7    8   20   21
CONECT    8    9    9   10
CONECT   10   22
CONECT   11   12   12   13
CONECT   13   23
END
Download

SMILES for HMDB0059927 (2-Hydroxy-2-(2-oxopropyl)butanedioic acid)

CC(=O)CC(O)(CC(O)=O)C(O)=O
Download

INCHI for HMDB0059927 (2-Hydroxy-2-(2-oxopropyl)butanedioic acid)

InChI=1S/C7H10O6/c1-4(8)2-7(13,6(11)12)3-5(9)10/h13H,2-3H2,1H3,(H,9,10)(H,11,12)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Hydroxy-2-(2-oxopropyl)butanedioateGenerator
Chemical FormulaC7H10O6
Average Molecular Weight190.1507
Monoisotopic Molecular Weight190.047738052
IUPAC Name2-hydroxy-2-(2-oxopropyl)butanedioic acid
Traditional Name2-hydroxy-2-(2-oxopropyl)butanedioic acid
CAS Registry NumberNot Available
SMILES
CC(=O)CC(O)(CC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C7H10O6/c1-4(8)2-7(13,6(11)12)3-5(9)10/h13H,2-3H2,1H3,(H,9,10)(H,11,12)
InChI KeyFBBVDCTXVFGXRW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassMedium-chain keto acids and derivatives
Direct ParentMedium-chain keto acids and derivatives
Alternative Parents
Substituents
  • Medium-chain keto acid
  • Gamma-keto acid
  • Branched fatty acid
  • Hydroxy fatty acid
  • Alpha-hydroxy acid
  • Beta-hydroxy ketone
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Hydroxy acid
  • Tertiary alcohol
  • Ketone
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organooxygen compound
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
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 Solubility201 g/LALOGPS
logP-1.2ALOGPS
logP-0.99ChemAxon
logS0.02ALOGPS
pKa (Strongest Acidic)3.32ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area111.9 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity39.18 m³·mol⁻¹ChemAxon
Polarizability16.53 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]+143.08331661259
DarkChem[M-H]-139.24431661259
DeepCCS[M+H]+134.45330932474
DeepCCS[M-H]-130.65530932474
DeepCCS[M-2H]-168.32430932474
DeepCCS[M+Na]+143.86330932474
AllCCS[M+H]+141.532859911
AllCCS[M+H-H2O]+137.732859911
AllCCS[M+NH4]+145.032859911
AllCCS[M+Na]+146.032859911
AllCCS[M-H]-135.032859911
AllCCS[M+Na-2H]-136.332859911
AllCCS[M+HCOO]-137.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Hydroxy-2-(2-oxopropyl)butanedioic acidCC(=O)CC(O)(CC(O)=O)C(O)=O2847.5Standard polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acidCC(=O)CC(O)(CC(O)=O)C(O)=O1188.1Standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acidCC(=O)CC(O)(CC(O)=O)C(O)=O1647.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,1TMS,isomer #1CC(=O)CC(CC(=O)O)(O[Si](C)(C)C)C(=O)O1596.8Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,1TMS,isomer #2CC(=O)CC(O)(CC(=O)O[Si](C)(C)C)C(=O)O1569.5Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,1TMS,isomer #3CC(=O)CC(O)(CC(=O)O)C(=O)O[Si](C)(C)C1539.0Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,1TMS,isomer #4CC(=CC(O)(CC(=O)O)C(=O)O)O[Si](C)(C)C1688.9Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,1TMS,isomer #5C=C(CC(O)(CC(=O)O)C(=O)O)O[Si](C)(C)C1697.0Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,2TMS,isomer #1CC(=O)CC(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O1656.9Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,2TMS,isomer #2CC(=O)CC(CC(=O)O)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1641.0Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,2TMS,isomer #3CC(=CC(CC(=O)O)(O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C1785.1Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,2TMS,isomer #4C=C(CC(CC(=O)O)(O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C1736.6Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,2TMS,isomer #5CC(=O)CC(O)(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1627.9Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,2TMS,isomer #6CC(=CC(O)(CC(=O)O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C1749.0Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,2TMS,isomer #7C=C(CC(O)(CC(=O)O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C1714.8Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,2TMS,isomer #8CC(=CC(O)(CC(=O)O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1719.1Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,2TMS,isomer #9C=C(CC(O)(CC(=O)O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1706.6Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,3TMS,isomer #1CC(=O)CC(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1720.3Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,3TMS,isomer #2CC(=CC(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C1788.8Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,3TMS,isomer #3C=C(CC(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C1744.8Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,3TMS,isomer #4CC(=CC(CC(=O)O)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1789.2Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,3TMS,isomer #5C=C(CC(CC(=O)O)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1756.6Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,3TMS,isomer #6CC(=CC(O)(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1750.4Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,3TMS,isomer #7C=C(CC(O)(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1714.9Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,4TMS,isomer #1CC(=CC(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1818.7Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,4TMS,isomer #1CC(=CC(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1793.5Standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,4TMS,isomer #1CC(=CC(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1821.4Standard polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,4TMS,isomer #2C=C(CC(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1781.0Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,4TMS,isomer #2C=C(CC(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1818.5Standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,4TMS,isomer #2C=C(CC(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1844.4Standard polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,1TBDMS,isomer #1CC(=O)CC(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C(=O)O1826.2Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,1TBDMS,isomer #2CC(=O)CC(O)(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O1837.2Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,1TBDMS,isomer #3CC(=O)CC(O)(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C1806.3Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,1TBDMS,isomer #4CC(=CC(O)(CC(=O)O)C(=O)O)O[Si](C)(C)C(C)(C)C1949.5Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,1TBDMS,isomer #5C=C(CC(O)(CC(=O)O)C(=O)O)O[Si](C)(C)C(C)(C)C1946.9Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,2TBDMS,isomer #1CC(=O)CC(CC(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)O2118.3Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,2TBDMS,isomer #2CC(=O)CC(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2092.5Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,2TBDMS,isomer #3CC(=CC(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C2209.1Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,2TBDMS,isomer #4C=C(CC(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C2164.6Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,2TBDMS,isomer #5CC(=O)CC(O)(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2110.0Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,2TBDMS,isomer #6CC(=CC(O)(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C2213.3Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,2TBDMS,isomer #7C=C(CC(O)(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C2176.5Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,2TBDMS,isomer #8CC(=CC(O)(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2202.5Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,2TBDMS,isomer #9C=C(CC(O)(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2188.0Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,3TBDMS,isomer #1CC(=O)CC(CC(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2372.3Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,3TBDMS,isomer #2CC(=CC(CC(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C2464.4Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,3TBDMS,isomer #3C=C(CC(CC(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C2416.7Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,3TBDMS,isomer #4CC(=CC(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2457.1Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,3TBDMS,isomer #5C=C(CC(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2404.4Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,3TBDMS,isomer #6CC(=CC(O)(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2457.0Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,3TBDMS,isomer #7C=C(CC(O)(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2397.4Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,4TBDMS,isomer #1CC(=CC(CC(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2669.1Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,4TBDMS,isomer #1CC(=CC(CC(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2530.9Standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,4TBDMS,isomer #1CC(=CC(CC(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2321.2Standard polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,4TBDMS,isomer #2C=C(CC(CC(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2611.6Semi standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,4TBDMS,isomer #2C=C(CC(CC(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2540.5Standard non polar33892256
2-Hydroxy-2-(2-oxopropyl)butanedioic acid,4TBDMS,isomer #2C=C(CC(CC(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2363.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-2-(2-oxopropyl)butanedioic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-46c21dfef1335c39df462017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-2-(2-oxopropyl)butanedioic acid GC-MS (3 TMS) - 70eV, Positivesplash10-00rf-9235000000-c5e8ad5731e8bd895f192017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-2-(2-oxopropyl)butanedioic acid 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-Hydroxy-2-(2-oxopropyl)butanedioic acid 10V, Positive-QTOFsplash10-05fr-0900000000-500f4b461b7d23c395582017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-2-(2-oxopropyl)butanedioic acid 20V, Positive-QTOFsplash10-0a4i-9400000000-2605b21718cc418f55d32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-2-(2-oxopropyl)butanedioic acid 40V, Positive-QTOFsplash10-052r-9300000000-1f879f6e3edffe98a3c32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-2-(2-oxopropyl)butanedioic acid 10V, Negative-QTOFsplash10-002s-2900000000-5720833c965c7fd332b22017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-2-(2-oxopropyl)butanedioic acid 20V, Negative-QTOFsplash10-0a71-8900000000-8722822e254a4bf002da2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-2-(2-oxopropyl)butanedioic acid 40V, Negative-QTOFsplash10-0a4i-9100000000-71dbb1671b10fe9348102017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-2-(2-oxopropyl)butanedioic acid 10V, Positive-QTOFsplash10-0a6r-5900000000-ad54fb3ac56141f107b72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-2-(2-oxopropyl)butanedioic acid 20V, Positive-QTOFsplash10-0006-9200000000-92ae3a62248b5e8c59ff2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-2-(2-oxopropyl)butanedioic acid 40V, Positive-QTOFsplash10-0006-9000000000-2c3e9d417c6142f590352021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-2-(2-oxopropyl)butanedioic acid 10V, Negative-QTOFsplash10-002k-8900000000-9e0058704daad72315e42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-2-(2-oxopropyl)butanedioic acid 20V, Negative-QTOFsplash10-002k-9700000000-afff2a21140f8ac221672021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-2-(2-oxopropyl)butanedioic acid 40V, Negative-QTOFsplash10-0a4l-9000000000-64d6e77c1da1cf47211a2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61987
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 ReferencesNot Available