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Showing metabocard for 3-Oxalomalic acid (HMDB0245962)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:00:23 UTC
Update Date2021-09-26 22:54:43 UTC
HMDB IDHMDB0245962
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Oxalomalic acid
Description3-Oxalomalic acid, also known as 3-oxalomalate, belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. 3-Oxalomalic acid 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 3-Oxalomalic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-oxalomalic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Oxalomalic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245962 (3-Oxalomalic acid)


  Mrv0541 09041212452D          

 14 13  0  0  0  0            999 V2000
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  2  0  0  0  0
M  END
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3D MOL for HMDB0245962 (3-Oxalomalic acid)

HMDB0245962
     RDKit          3D
3-Oxalomalic acid
 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.9571    0.9583    0.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128   -0.1826    0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7808   -0.9935   -0.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3526   -0.7071    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   -1.8709   -0.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1584    0.0730    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032    1.3291   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046    1.5581   -0.9981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464    2.3437   -0.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571   -0.8059    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310   -1.3438   -0.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842    0.0287    0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176    0.6041    1.8107 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3071    0.1658   -0.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6926   -2.0090   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751    0.3505    1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847    3.0391    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040   -1.6569    1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288   -0.6556   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2249   -0.2251   -0.0897 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  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  3 15  1  0
  6 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 14 20  1  0
M  END
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3D SDF for HMDB0245962 (3-Oxalomalic acid)


  Mrv0541 09041212452D          

 14 13  0  0  0  0            999 V2000
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245962

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O8/c7-2(5(11)12)1(4(9)10)3(8)6(13)14/h1-2,7H,(H,9,10)(H,11,12)(H,13,14)

> <INCHI_KEY>
YILAUJBAPQXZGM-UHFFFAOYSA-N

> <FORMULA>
C6H6O8

> <MOLECULAR_WEIGHT>
206.107

> <EXACT_MASS>
206.006267168

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
15.655332380628586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
-1.089742883

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.1989779825734344

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.12139048547697

> <JCHEM_PKA_STRONGEST_BASIC>
-4.100307893445094

> <JCHEM_POLAR_SURFACE_AREA>
149.2

> <JCHEM_REFRACTIVITY>
36.5129

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxalomalic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245962 (3-Oxalomalic acid)

HMDB0245962
     RDKit          3D
3-Oxalomalic acid
 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.9571    0.9583    0.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128   -0.1826    0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7808   -0.9935   -0.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3526   -0.7071    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   -1.8709   -0.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1584    0.0730    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032    1.3291   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046    1.5581   -0.9981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464    2.3437   -0.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571   -0.8059    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310   -1.3438   -0.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842    0.0287    0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176    0.6041    1.8107 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3071    0.1658   -0.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6926   -2.0090   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751    0.3505    1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847    3.0391    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040   -1.6569    1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288   -0.6556   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2249   -0.2251   -0.0897 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  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  3 15  1  0
  6 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 14 20  1  0
M  END
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PDB for HMDB0245962 (3-Oxalomalic acid)

HEADER    PROTEIN                                 04-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    7                                                  
CONECT    3    1    6    8                                                  
CONECT    4    1    9   10                                                  
CONECT    5    2   11   12                                                  
CONECT    6    3   13   14                                                  
CONECT    7    2                                                            
CONECT    8    3                                                            
CONECT    9    4                                                            
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12    5                                                            
CONECT   13    6                                                            
CONECT   14    6                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0245962 (3-Oxalomalic acid)

COMPND    HMDB0245962
HETATM    1  O1  UNL     1      -2.957   0.958   0.780  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.713  -0.183   0.336  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.781  -0.993  -0.014  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.353  -0.707   0.164  1.00  0.00           C  
HETATM    5  O3  UNL     1      -1.195  -1.871  -0.289  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.158   0.073   0.502  1.00  0.00           C  
HETATM    7  C4  UNL     1      -0.003   1.329  -0.250  1.00  0.00           C  
HETATM    8  O4  UNL     1       1.005   1.558  -0.998  1.00  0.00           O  
HETATM    9  O5  UNL     1      -0.946   2.344  -0.191  1.00  0.00           O  
HETATM   10  C5  UNL     1       1.057  -0.806   0.430  1.00  0.00           C  
HETATM   11  O6  UNL     1       1.231  -1.344  -0.853  1.00  0.00           O  
HETATM   12  C6  UNL     1       2.284   0.029   0.692  1.00  0.00           C  
HETATM   13  O7  UNL     1       2.318   0.604   1.811  1.00  0.00           O  
HETATM   14  O8  UNL     1       3.307   0.166  -0.215  1.00  0.00           O  
HETATM   15  H1  UNL     1      -3.693  -2.009  -0.098  1.00  0.00           H  
HETATM   16  H2  UNL     1      -0.275   0.351   1.592  1.00  0.00           H  
HETATM   17  H3  UNL     1      -0.985   3.039   0.517  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.004  -1.657   1.120  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.629  -0.656  -1.420  1.00  0.00           H  
HETATM   20  H6  UNL     1       4.225  -0.225  -0.090  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   15
CONECT    4    5    5    6
CONECT    6    7   10   16
CONECT    7    8    8    9
CONECT    9   17
CONECT   10   11   12   18
CONECT   11   19
CONECT   12   13   13   14
CONECT   14   20
END
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SMILES for HMDB0245962 (3-Oxalomalic acid)

OC(C(C(O)=O)C(=O)C(O)=O)C(O)=O
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INCHI for HMDB0245962 (3-Oxalomalic acid)

InChI=1S/C6H6O8/c7-2(5(11)12)1(4(9)10)3(8)6(13)14/h1-2,7H,(H,9,10)(H,11,12)(H,13,14)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Hydroxy-3-oxo-1,2,3-propanetricarboxylic acidChEBI
1-Hydroxy-3-oxo-1,2,3-propanetricarboxylateGenerator
3-OxalomalateGenerator
OxalomalateHMDB
Oxalomalic acidHMDB
Chemical FormulaC6H6O8
Average Molecular Weight206.107
Monoisotopic Molecular Weight206.006267168
IUPAC Name1-hydroxy-3-oxopropane-1,2,3-tricarboxylic acid
Traditional Nameoxalomalic acid
CAS Registry NumberNot Available
SMILES
OC(C(C(O)=O)C(=O)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C6H6O8/c7-2(5(11)12)1(4(9)10)3(8)6(13)14/h1-2,7H,(H,9,10)(H,11,12)(H,13,14)
InChI KeyYILAUJBAPQXZGM-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-hydroxy acid
  • Beta-keto acid
  • 1,3-dicarbonyl compound
  • Alpha-hydroxy acid
  • Alpha-keto acid
  • Beta-hydroxy ketone
  • Keto acid
  • Hydroxy acid
  • Alpha-hydroxy ketone
  • Ketone
  • Secondary alcohol
  • Carboxylic acid
  • Carbonyl group
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot 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-0.24ALOGPS
logP-1.1ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)2.12ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area149.2 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity36.51 m³·mol⁻¹ChemAxon
Polarizability15.66 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+134.97130932474
DeepCCS[M-H]-132.57630932474
DeepCCS[M-2H]-167.71730932474
DeepCCS[M+Na]+143.10930932474
AllCCS[M+H]+143.332859911
AllCCS[M+H-H2O]+139.632859911
AllCCS[M+NH4]+146.832859911
AllCCS[M+Na]+147.832859911
AllCCS[M-H]-133.032859911
AllCCS[M+Na-2H]-133.832859911
AllCCS[M+HCOO]-134.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Oxalomalic acidOC(C(C(O)=O)C(=O)C(O)=O)C(O)=O2816.5Standard polar33892256
3-Oxalomalic acidOC(C(C(O)=O)C(=O)C(O)=O)C(O)=O1417.9Standard non polar33892256
3-Oxalomalic acidOC(C(C(O)=O)C(=O)C(O)=O)C(O)=O1588.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Oxalomalic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1923.2Semi standard non polar33892256
3-Oxalomalic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1966.3Standard non polar33892256
3-Oxalomalic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C2026.2Standard polar33892256
3-Oxalomalic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)=C(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)C2930.0Semi standard non polar33892256
3-Oxalomalic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)=C(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)C2877.6Standard non polar33892256
3-Oxalomalic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)=C(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)C2649.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3-Oxalomalic acid GC-MS (Non-derivatized)splash10-001i-4930000000-d4e4d0dadc725db2b3142014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Oxalomalic acid GC-MS (1 MEOX; 4 TMS)splash10-008l-5932100000-0feb0af4e6d044476cde2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Oxalomalic acid GC-MS (1 MEOX; 4 TMS)splash10-001u-4922100000-690284cc715b40569fce2014-06-16HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Oxalomalic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9600000000-aa38ced81a5708fbf1ef2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Oxalomalic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Oxalomalic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Oxalomalic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Oxalomalic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Oxalomalic acid GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Oxalomalic acid GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Oxalomalic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Oxalomalic acid GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Oxalomalic acid GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Oxalomalic acid GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Oxalomalic acid GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Oxalomalic acid GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Oxalomalic acid GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Oxalomalic acid GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Oxalomalic acid GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Oxalomalic acid GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Oxalomalic acid GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Oxalomalic acid GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Oxalomalic acid GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Oxalomalic acid GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Oxalomalic acid GC-MS (TMS_3_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxalomalic acid 10V, Positive-QTOFsplash10-01ox-0900000000-c5f19081328e309ea9492021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxalomalic acid 20V, Positive-QTOFsplash10-00or-9600000000-34556621b8a6ec4105a82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxalomalic acid 40V, Positive-QTOFsplash10-00kr-9200000000-f79c823f1e705ac233de2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxalomalic acid 10V, Negative-QTOFsplash10-03yi-2900000000-17337e15cd0cfcb99f662021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxalomalic acid 20V, Negative-QTOFsplash10-001r-9800000000-19540a19517d043ca9ea2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Oxalomalic acid 40V, Negative-QTOFsplash10-000l-9100000000-3886e12c3f1e80f68bb82021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID388694
KEGG Compound IDC01990
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound439620
PDB IDNot Available
ChEBI ID30926
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]