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Showing metabocard for oxalosuccinate (HMDB0304444)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 09:49:28 UTC
Update Date2021-09-24 09:49:28 UTC
HMDB IDHMDB0304444
Secondary Accession NumbersNone
Metabolite Identification
Common Nameoxalosuccinate
DescriptionOxalosuccinic acid, also known as oxalosuccinate or 1-oxopropane-1,2,3-tricarboxylate, belongs to tricarboxylic acids and derivatives class of compounds. Those are carboxylic acids containing exactly three carboxyl groups. Oxalosuccinic acid is slightly soluble (in water) and a moderately acidic compound (based on its pKa). Oxalosuccinic acid can be found in a number of food items such as japanese chestnut, poppy, wax apple, and hyssop, which makes oxalosuccinic acid a potential biomarker for the consumption of these food products. Oxalosuccinic acid exists in all living species, ranging from bacteria to humans. Oxalosuccinic acid/oxalosuccinate is an unstable 6-carbon intermediate in the tricarboxylic acid cycle. It's an alpha-keto compound, formed during the oxidative decarboxylation of isocitrate to alpha-ketoglutarate, which is catalyzed by the enzyme isocitrate dehydrogenase. Oxalosuccinate never leaves the active site of the enzyme, however; it's unstable and immediately undergoes decarboxylation to produce the 5-carbon compound, alpha-ketoglutarate .
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304444 (oxalosuccinate)


  Mrv0541 02231219512D          

 13 12  0  0  0  0            999 V2000
   22.7418  -10.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4563  -12.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3143   -9.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4563   -9.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7418  -11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5997  -11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8853   -9.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1708  -10.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1708  -11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4563   -9.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4563  -11.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5997  -10.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8853   -9.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0304444 (oxalosuccinate)

HMDB0304444
     RDKit          3D
oxalosuccinate
 19 18  0  0  0  0  0  0  0  0999 V2000
   -2.6941    0.0208   -1.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244   -0.6389   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3389   -1.3482    0.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876   -0.7989    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178   -0.0384   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189    1.4099   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7006    2.0960    0.5293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665    2.0232   -0.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -0.4215    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -1.2723    1.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774    0.1578    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6983    1.0027   -0.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8529   -0.2015    0.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608   -2.3011    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468   -0.5785    1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275   -1.8959    0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089   -0.3113   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701    2.7902   -0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269    0.3057    1.3370 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  8 18  1  0
 13 19  1  0
M  END
Download

3D SDF for HMDB0304444 (oxalosuccinate)


  Mrv0541 02231219512D          

 13 12  0  0  0  0            999 V2000
   22.7418  -10.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4563  -12.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3143   -9.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4563   -9.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7418  -11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5997  -11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8853   -9.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1708  -10.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1708  -11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4563   -9.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4563  -11.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5997  -10.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8853   -9.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304444

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)

> <INCHI_KEY>
UFSCUAXLTRFIDC-UHFFFAOYSA-N

> <FORMULA>
C6H6O7

> <MOLECULAR_WEIGHT>
190.1076

> <EXACT_MASS>
190.011352546

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
14.948859457050037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-oxopropane-1,2,3-tricarboxylic acid

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-0.37458442233333333

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.4363481700589906

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.377884943609863

> <JCHEM_PKA_STRONGEST_BASIC>
-9.959494974326967

> <JCHEM_POLAR_SURFACE_AREA>
128.96999999999997

> <JCHEM_REFRACTIVITY>
35.1747

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxalosuccinate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304444 (oxalosuccinate)

HMDB0304444
     RDKit          3D
oxalosuccinate
 19 18  0  0  0  0  0  0  0  0999 V2000
   -2.6941    0.0208   -1.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244   -0.6389   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3389   -1.3482    0.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876   -0.7989    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178   -0.0384   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189    1.4099   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7006    2.0960    0.5293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665    2.0232   -0.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -0.4215    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -1.2723    1.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774    0.1578    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6983    1.0027   -0.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8529   -0.2015    0.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608   -2.3011    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468   -0.5785    1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275   -1.8959    0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089   -0.3113   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701    2.7902   -0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269    0.3057    1.3370 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  8 18  1  0
 13 19  1  0
M  END
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PDB for HMDB0304444 (oxalosuccinate)

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  O   UNK     0      42.451 -19.358   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      43.785 -23.208   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      49.120 -18.588   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      43.785 -17.048   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      42.451 -20.898   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      47.786 -20.898   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      46.453 -17.048   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      45.119 -19.358   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      45.119 -20.898   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      43.785 -18.588   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      43.785 -21.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      47.786 -19.358   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      46.453 -18.588   0.000  0.00  0.00           C+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   10                                                            
CONECT    5   11                                                            
CONECT    6   12                                                            
CONECT    7   13                                                            
CONECT    8    9   10   13                                                  
CONECT    9    8   11                                                       
CONECT   10    1    4    8                                                  
CONECT   11    2    5    9                                                  
CONECT   12    3    6   13                                                  
CONECT   13    7    8   12                                                  
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0304444 (oxalosuccinate)

COMPND    HMDB0304444
HETATM    1  O1  UNL     1      -2.694   0.021  -1.150  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.324  -0.639  -0.171  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.339  -1.348   0.525  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.988  -0.799   0.382  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.118  -0.038  -0.243  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.119   1.410  -0.146  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.701   2.096   0.529  1.00  0.00           O  
HETATM    8  O4  UNL     1      -1.166   2.023  -0.744  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.424  -0.422   0.408  1.00  0.00           C  
HETATM   10  O5  UNL     1       1.429  -1.272   1.330  1.00  0.00           O  
HETATM   11  C6  UNL     1       2.677   0.158   0.009  1.00  0.00           C  
HETATM   12  O6  UNL     1       2.698   1.003  -0.904  1.00  0.00           O  
HETATM   13  O7  UNL     1       3.853  -0.202   0.613  1.00  0.00           O  
HETATM   14  H1  UNL     1      -3.461  -2.301   0.204  1.00  0.00           H  
HETATM   15  H2  UNL     1      -0.947  -0.578   1.490  1.00  0.00           H  
HETATM   16  H3  UNL     1      -0.728  -1.896   0.261  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.209  -0.311  -1.342  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.670   2.790  -0.329  1.00  0.00           H  
HETATM   19  H6  UNL     1       4.327   0.306   1.337  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   14
CONECT    4    5   15   16
CONECT    5    6    9   17
CONECT    6    7    7    8
CONECT    8   18
CONECT    9   10   10   11
CONECT   11   12   12   13
CONECT   13   19
END
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SMILES for HMDB0304444 (oxalosuccinate)

OC(=O)CC(C(O)=O)C(=O)C(O)=O
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INCHI for HMDB0304444 (oxalosuccinate)

InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Oxopropane-1,2,3-tricarboxylateChEBI
OxalbernsteinsaeureChEBI
OxalosuccinateChEBI
1-Oxopropane-1,2,3-tricarboxylic acidGenerator
Oxalosuccinic acidKEGG
Chemical FormulaC6H6O7
Average Molecular Weight190.1076
Monoisotopic Molecular Weight190.011352546
IUPAC Name1-oxopropane-1,2,3-tricarboxylic acid
Traditional Nameoxalosuccinate
CAS Registry NumberNot Available
SMILES
OC(=O)CC(C(O)=O)C(=O)C(O)=O
InChI Identifier
InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)
InChI KeyUFSCUAXLTRFIDC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTricarboxylic acids and derivatives
Direct ParentTricarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
  • Gamma-keto acid
  • Beta-keto acid
  • Alpha-keto acid
  • Beta-hydroxy ketone
  • Keto acid
  • 1,3-dicarbonyl compound
  • Alpha-hydroxy ketone
  • Ketone
  • Carboxylic acid
  • Organic oxide
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.55ALOGPS
logP-0.37ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)2.38ChemAxon
pKa (Strongest Basic)-10ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area128.97 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity35.17 m³·mol⁻¹ChemAxon
Polarizability14.95 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
AllCCS[M+H]+140.36732859911
AllCCS[M+H-H2O]+136.5832859911
AllCCS[M+Na]+144.90232859911
AllCCS[M+NH4]+143.88832859911
AllCCS[M-H]-131.64332859911
AllCCS[M+Na-2H]-132.73832859911
AllCCS[M+HCOO]-134.00632859911
DeepCCS[M+H]+135.80830932474
DeepCCS[M-H]-131.9830932474
DeepCCS[M-2H]-169.55630932474
DeepCCS[M+Na]+145.09530932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.0006 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.24 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid838.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid334.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid52.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid189.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid78.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid266.7 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 Acid275.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)671.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid619.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid76.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid899.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid215.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid230.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate777.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA265.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water473.0 seconds40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
oxalosuccinate,4TMS,isomer #1C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1873.5Semi standard non polar33892256
oxalosuccinate,4TMS,isomer #1C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1836.4Standard non polar33892256
oxalosuccinate,4TMS,isomer #1C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1912.0Standard polar33892256
oxalosuccinate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2680.9Semi standard non polar33892256
oxalosuccinate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2600.1Standard non polar33892256
oxalosuccinate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2475.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - oxalosuccinate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0005-6900000000-05e6953cf97abc6dd6742016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - oxalosuccinate GC-MS (3 TMS) - 70eV, Positivesplash10-00rf-9137000000-9567484c80debff89c0e2017-10-06Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - oxalosuccinate 10V, Positive-QTOFsplash10-00dj-1900000000-ed9f625da4af156fd85a2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - oxalosuccinate 20V, Positive-QTOFsplash10-006t-8900000000-b245ec6d4dca3949083d2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - oxalosuccinate 40V, Positive-QTOFsplash10-006t-9300000000-00b8a65afa1e83c61b5a2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - oxalosuccinate 10V, Negative-QTOFsplash10-000b-0900000000-a6734cca6590d164a5542015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - oxalosuccinate 20V, Negative-QTOFsplash10-0002-3900000000-c30d22d22f12460fcc5c2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - oxalosuccinate 40V, Negative-QTOFsplash10-00dj-9300000000-a3b40df9f3852aa0e3c82015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - oxalosuccinate 10V, Positive-QTOFsplash10-0fi0-0900000000-de098f1139c0f6fbd19d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - oxalosuccinate 20V, Positive-QTOFsplash10-0092-9800000000-03bc5902024a449a2d182021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - oxalosuccinate 40V, Positive-QTOFsplash10-00di-9000000000-ef352a8e83bf22a4b1242021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - oxalosuccinate 10V, Negative-QTOFsplash10-0f6t-3900000000-654a5517d3a1a65425e32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - oxalosuccinate 20V, Negative-QTOFsplash10-0f6t-7900000000-7b0190686602c20ebac62021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - oxalosuccinate 40V, Negative-QTOFsplash10-0fk9-9500000000-e5f05497c77c1ef44cf02021-10-21Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart 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 IDFDB031076
KNApSAcK IDNot Available
Chemspider ID947
KEGG Compound IDC05379
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkOxalosuccinic_acid
METLIN IDNot Available
PubChem Compound972
PDB IDNot Available
ChEBI ID7815
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