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Showing metabocard for Malonic acid (HMDB0000691)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (3) Show 3 proteinsXML
enzymes (3) Show 3 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-05-30 20:55:53 UTC
HMDB IDHMDB0000691
Secondary Accession Numbers
  • HMDB00691
Metabolite Identification
Common NameMalonic acid
DescriptionMalonic acid, also known as malonate or H2MALO, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Malonic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Malonic acid exists in all living species, ranging from bacteria to humans. Within humans, malonic acid participates in a number of enzymatic reactions. In particular, malonic acid and acetic acid can be converted into acetoacetic acid; which is mediated by the enzyme fatty acid synthase. Beta ketoacyl synthase domain. In addition, malonic acid and coenzyme A can be biosynthesized from malonyl-CoA through its interaction with the enzyme fatty acid synthase. malonyl/acetyl transferase domain. An Malonic acid in which the two carboxy groups are separated by a single methylene group. In humans, malonic acid is involved in fatty acid biosynthesis. Outside of the human body, Malonic acid has been detected, but not quantified in, several different foods, such as red beetroots, corns, scarlet beans, common beets, and cow milks. This could make malonic acid a potential biomarker for the consumption of these foods. Malonic acid, with regard to humans, has been found to be associated with several diseases such as eosinophilic esophagitis, combined malonic and methylmalonic aciduria, and early preeclampsia; malonic acid has also been linked to the inborn metabolic disorder malonyl-coa decarboxylase deficiency.
Structure
Data?1676999704
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000691 (Malonic acid)


  Mrv1652309042000052D          

  7  6  0  0  0  0            999 V2000
    2.0479    0.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    1.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103    0.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    1.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  2  0  0  0  0
M  END
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3D MOL for HMDB0000691 (Malonic acid)

HMDB0000691
     RDKit          3D
Malonic acid
 11 10  0  0  0  0  0  0  0  0999 V2000
    0.7434    1.6322    0.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764    0.4389    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    0.1386   -0.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037   -0.6719   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864   -0.2021    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2023   -1.0621    0.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448    1.1045    0.4329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976   -0.3940   -0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1304   -1.1073   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3870   -1.4391    0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212    1.5622   -0.0365 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  2  0
  5  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  7 11  1  0
M  END
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3D SDF for HMDB0000691 (Malonic acid)


  Mrv1652309042000052D          

  7  6  0  0  0  0            999 V2000
    2.0479    0.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    1.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103    0.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    1.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000691

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)

> <INCHI_KEY>
OFOBLEOULBTSOW-UHFFFAOYSA-N

> <FORMULA>
C3H4O4

> <MOLECULAR_WEIGHT>
104.0615

> <EXACT_MASS>
104.010958616

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
8.127328970673815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propanedioic acid

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
-0.3311172683333333

> <ALOGPS_LOGS>
0.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.919487044057661

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4284239631132736

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
18.9878

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
malonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0000691 (Malonic acid)

HMDB0000691
     RDKit          3D
Malonic acid
 11 10  0  0  0  0  0  0  0  0999 V2000
    0.7434    1.6322    0.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764    0.4389    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    0.1386   -0.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037   -0.6719   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864   -0.2021    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2023   -1.0621    0.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448    1.1045    0.4329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976   -0.3940   -0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1304   -1.1073   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3870   -1.4391    0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212    1.5622   -0.0365 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  2  0
  5  7  1  0
  3  8  1  0
  4  9  1  0
  4 10  1  0
  7 11  1  0
M  END
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PDB for HMDB0000691 (Malonic acid)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  O   UNK     0       3.823   0.179   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.489   0.949   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.489   2.489   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.155   0.179   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.179   0.949   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.513   0.179   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.179   2.489   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0000691 (Malonic acid)

COMPND    HMDB0000691
HETATM    1  O1  UNL     1       0.743   1.632   0.278  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.076   0.439   0.039  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.416   0.139  -0.150  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.104  -0.672  -0.052  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.286  -0.202   0.172  1.00  0.00           C  
HETATM    6  O3  UNL     1      -2.202  -1.062   0.118  1.00  0.00           O  
HETATM    7  O4  UNL     1      -1.645   1.104   0.433  1.00  0.00           O  
HETATM    8  H1  UNL     1       2.698  -0.394  -0.982  1.00  0.00           H  
HETATM    9  H2  UNL     1       0.130  -1.107  -1.077  1.00  0.00           H  
HETATM   10  H3  UNL     1       0.387  -1.439   0.727  1.00  0.00           H  
HETATM   11  H4  UNL     1      -2.421   1.562  -0.037  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3    8
CONECT    4    5    9   10
CONECT    5    6    6    7
CONECT    7   11
END
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SMILES for HMDB0000691 (Malonic acid)

OC(=O)CC(O)=O
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INCHI for HMDB0000691 (Malonic acid)

InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
H2MaloChEBI
HOOC-CH2-COOHChEBI
Propanedioic acidChEBI
PropanedioateGenerator
MalonateGenerator
alpha,Omega-dicarboxylic acidHMDB
Carboxyacetic acidHMDB
DicarboxylateHMDB
Dicarboxylic acidHMDB
DicarboxymethaneHMDB
Kyselina malonovaHMDB
Malonate dicarboxylic acidHMDB
Metahnedicarboxylic acidHMDB
Methanedicarbonic acidHMDB
Methanedicarboxylic acidHMDB
Propanedioic acid dithallium saltHMDB
Propanediolic acidHMDB
Thallium malonateHMDB
Malonic acid, 2-(14)C-labeledHMDB
Malonic acid, monocalcium saltHMDB
Malonic acid, 1,3-(14)C2-labeledHMDB
Malonic acid, diammonium saltHMDB
Malonic acid, disodium saltHMDB
Malonic acid, dithallium saltHMDB
Malonic acid, dipotassium saltHMDB
Malonic acid, disodium salt, 1-(14)C-labeledHMDB
Malonic acid, monosodium saltHMDB
Malonic acid, potassium saltHMDB
Malonic acid, sodium saltHMDB
Thallous malonateHMDB
Dithallium malonateHMDB
Monosodium malonateHMDB
Malonic acidGenerator
Chemical FormulaC3H4O4
Average Molecular Weight104.0615
Monoisotopic Molecular Weight104.010958616
IUPAC Namepropanedioic acid
Traditional Namemalonic acid
CAS Registry Number141-82-2
SMILES
OC(=O)CC(O)=O
InChI Identifier
InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
InChI KeyOFOBLEOULBTSOW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct ParentDicarboxylic acids and derivatives
Alternative Parents
Substituents
  • 1,3-dicarbonyl compound
  • Dicarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point135 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility763 mg/mLNot Available
LogP-0.81HANSCH,C ET AL. (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility197 g/LALOGPS
logP-0.6ALOGPS
logP-0.33ChemAxon
logS0.28ALOGPS
pKa (Strongest Acidic)2.43ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity18.99 m³·mol⁻¹ChemAxon
Polarizability8.13 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]+120.29831661259
DarkChem[M-H]-111.89831661259
AllCCS[M+H]+126.18332859911
AllCCS[M-H]-120.88232859911
DeepCCS[M+H]+127.47130932474
DeepCCS[M-H]-124.70930932474
DeepCCS[M-2H]-161.03830932474
DeepCCS[M+Na]+135.89430932474
AllCCS[M+H]+126.232859911
AllCCS[M+H-H2O]+121.932859911
AllCCS[M+NH4]+130.232859911
AllCCS[M+Na]+131.432859911
AllCCS[M-H]-120.932859911
AllCCS[M+Na-2H]-124.732859911
AllCCS[M+HCOO]-128.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Malonic acidOC(=O)CC(O)=O1710.9Standard polar33892256
Malonic acidOC(=O)CC(O)=O885.9Standard non polar33892256
Malonic acidOC(=O)CC(O)=O1100.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Malonic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)CC(=O)O1103.7Semi standard non polar33892256
Malonic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CC(=O)O[Si](C)(C)C1214.7Semi standard non polar33892256
Malonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(=O)O1369.0Semi standard non polar33892256
Malonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(=O)O[Si](C)(C)C(C)(C)C1643.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Malonic acid GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS)splash10-0002-1900000000-a1463432c138c328557d2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Malonic acid GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-0002-0900000000-5e58241137fee0ccc64a2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Malonic acid GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS)splash10-006t-9700000000-54976b3ce8f36ce0676d2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Malonic acid GC-MS (2 TMS)splash10-001i-4930000000-e7dbed4919870db8dabf2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Malonic acid GC-MS (3 TMS)splash10-05gl-1943000000-456e387fdf365bf0f8ee2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Malonic acid EI-B (Non-derivatized)splash10-0006-9000000000-6c56a402111059603ba42017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Malonic acid EI-B (Non-derivatized)splash10-0006-9000000000-f239df8fdd12e9a744452017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Malonic acid EI-B (Non-derivatized)splash10-0006-9000000000-6865e83f0df5c98316192017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Malonic acid EI-B (Non-derivatized)splash10-0002-0900000000-a768f0aae86e17a3a6ba2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Malonic acid GC-EI-TOF (Non-derivatized)splash10-0002-1900000000-a1463432c138c328557d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Malonic acid GC-EI-TOF (Non-derivatized)splash10-0002-0900000000-5e58241137fee0ccc64a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Malonic acid GC-EI-TOF (Non-derivatized)splash10-006t-9700000000-54976b3ce8f36ce0676d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Malonic acid GC-MS (Non-derivatized)splash10-05gl-1943000000-456e387fdf365bf0f8ee2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Malonic acid GC-MS (Non-derivatized)splash10-001i-4930000000-e7dbed4919870db8dabf2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Malonic acid GC-EI-TOF (Non-derivatized)splash10-0002-0900000000-a45cfb1e2683f8ad8c5c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Malonic acid GC-EI-TOF (Non-derivatized)splash10-0002-0911000000-8b0d7393c5dc4462a7562017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malonic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0zfu-9300000000-cbc239877c485e6dff652016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malonic acid GC-MS (2 TMS) - 70eV, Positivesplash10-00di-9410000000-c30e36ba8e95ef1c83be2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malonic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malonic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malonic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Malonic acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-01ox-9000000000-dd4efef191376724d0f12015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Malonic acid Quattro_QQQ 10V, Negative-QTOF (Annotated)splash10-0a4i-9100000000-c7a1704f8a38ca2d245a2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Malonic acid Quattro_QQQ 25V, Negative-QTOF (Annotated)splash10-0a4l-9100000000-9fa84f43f2e19b56035c2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Malonic acid Quattro_QQQ 40V, Negative-QTOF (Annotated)splash10-052f-9100000000-8a21753b343cf5dabdcb2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Malonic acid EI-B (Unknown) , Positive-QTOFsplash10-0006-9000000000-6c56a402111059603ba42012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Malonic acid EI-B (HITACHI RMU-7M) , Positive-QTOFsplash10-0006-9000000000-f239df8fdd12e9a744452012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Malonic acid LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative-QTOFsplash10-0udi-3900000000-e0a4c7e792cfd0e60cc32012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Malonic acid LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative-QTOFsplash10-0a4i-9000000000-4c03aa889e6a98ab532f2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Malonic acid LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative-QTOFsplash10-0a4l-9000000000-b3d14c986f292bdcf4772012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Malonic acid LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative-QTOFsplash10-0006-9000000000-8e1041322f9acda4088a2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Malonic acid LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative-QTOFsplash10-0006-9000000000-af4dccf21d68110099a12012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Malonic acid LC-ESI-QQ , negative-QTOFsplash10-0udi-3900000000-e0a4c7e792cfd0e60cc32017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Malonic acid LC-ESI-QQ , negative-QTOFsplash10-0a4i-9000000000-4c03aa889e6a98ab532f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Malonic acid LC-ESI-QQ , negative-QTOFsplash10-0a4l-9000000000-b3d14c986f292bdcf4772017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Malonic acid LC-ESI-QQ , negative-QTOFsplash10-0006-9000000000-8e1041322f9acda4088a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Malonic acid LC-ESI-QQ , negative-QTOFsplash10-0006-9000000000-af4dccf21d68110099a12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Malonic acid , negative-QTOFsplash10-0006-3900000000-2126168f67ddb43e544d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Malonic acid , positive-QTOFsplash10-000i-9000000000-e9d5906655e37a471b892017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Malonic acid 20V, Negative-QTOFsplash10-0a4i-9000000000-c742107695804ea678f12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Malonic acid 40V, Negative-QTOFsplash10-0006-9000000000-cb15cb8d630a4fbd07502021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malonic acid 10V, Positive-QTOFsplash10-0a4r-7900000000-795ca313c7daaf448ede2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malonic acid 20V, Positive-QTOFsplash10-0bti-9400000000-a6390568ef61fe1a284e2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malonic acid 40V, Positive-QTOFsplash10-01ox-9100000000-cc17364c6d52c2c208f32016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malonic acid 10V, Negative-QTOFsplash10-0zfr-6900000000-b1169abf90c9693f8e302016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malonic acid 20V, Negative-QTOFsplash10-0a4i-9300000000-cec6a47ea3eb4a95a9572016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Malonic acid 40V, Negative-QTOFsplash10-0a4i-9000000000-cffa3dea7855764ea8542016-09-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Experimental 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, experimental)2021-10-10Wishart LabView Spectrum
Experimental 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)2021-10-10Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm (predicted from logP)
Biospecimen Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Feces
  • Saliva
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified15.0+/- 0.58 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified14.2 uMAdolescent (13-18 years old)FemaleNormal details
BloodDetected and Quantified4.98 +/- 0.31 uMAdult (>18 years old)BothNormal details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
BloodDetected and Quantified<0.89 uMAdult (>18 years old)Not SpecifiedNormal details
BloodDetected and Quantified12.3-15.6 uMAdult (>18 years old)Both
Normal		 details
BloodDetected and Quantified13.5 +/- 1.2 uMAdult (>18 years old)BothNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified4.5 uMAdolescent (13-18 years old)FemaleNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)FemaleNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)FemaleNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected and Quantified0.865 +/- 0.291 uMAdult (>18 years old)Male
Normal
    • Sugimoto et al. (...
 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
    • Zerihun T. Dame, ...
 details
SalivaDetected and Quantified0.369 +/- 0.217 uMAdult (>18 years old)Female
Normal
    • Sugimoto et al. (...
 details
SalivaDetected and Quantified0.396 +/- 0.159 uMAdult (>18 years old)Female
Normal
    • Sugimoto et al. (...
 details
SalivaDetected and Quantified0.504 +/- 0.177 uMAdult (>18 years old)Female
Normal
    • Sugimoto et al. (...
 details
UrineDetected and Quantified13.366 +/- 10.276 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal
    • Analysis of 30 no...
 details
UrineDetected and Quantified2.9 (2.0-3.5) umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.8-1.5 umol/mmol creatinineAdult (>18 years old)FemaleNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified0.92 +/- 0.07 umol/mmol creatinineNewborn (0-30 days old)Both
Normal
    • Analysis of 40 NI...
 details
UrineDetected and Quantified0.8-1.1 umol/mmol creatinineAdult (>18 years old)MaleNormal details
UrineDetected and Quantified15.041 +/- 13.798 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal
    • Analysis of 30 no...
 details
UrineDetected and Quantified0.6 umol/mmol creatinineAdult (>18 years old)BothNormal details
UrineDetected and Quantified2.3 (1.2-3.1) umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified13.7 (7.1) uMAdult (>18 years old)FemaleDown syndrome pregnancy details
BloodDetected and Quantified15.8 (9.7) uMAdult (>18 years old)FemalePregnancy details
BloodDetected and Quantified105.7 +/- 95.8 uMAdult (>18 years old)BothHeart Transplant details
BloodDetected and Quantified14.8 +/- 7.5 uMAdult (>18 years old)Female
Pregnancy with fetuses with trisomy 18		 details
BloodDetected and Quantified15.0 +/- 8.5 uMAdult (>18 years old)FemalePregnancy details
BloodDetected and Quantified40 uMAdolescent (13-18 years old)FemaleMalonyl-Coa decarboxylase deficiency details
BloodDetected and Quantified16.8 (6.7) uMAdult (>18 years old)FemaleEarly preeclampsia details
BloodDetected and Quantified18.9 (9.8) uMAdult (>18 years old)FemalePregnancy details
BloodDetected and Quantified11.84 (2.88) uMAdult (>18 years old)FemalePregnancy with fetus having congenital heart defect details
BloodDetected and Quantified11.11 (3) uMAdult (>18 years old)FemalePregnancy details
BloodDetected and Quantified2.1-5.5 uMAdult (>18 years old)BothCombined malonic and methylmalonic aciduria details
Cerebrospinal Fluid (CSF)Detected and Quantified180 uMAdolescent (13-18 years old)FemaleMalonyl-Coa decarboxylase deficiency details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)FemaleMyalgic encephalomyelitis/chronic fatigue syndrome details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
UrineDetected and Quantified2.900-17.900 umol/mmol creatinineAdult (>18 years old)BothCombined malonic and methylmalonic aciduria details
UrineDetected and Quantified54.96 +/- 113.059 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Eosinophilic esophagitis
    • Analysis of 30 no...
 details
UrineDetected and Quantified690 umol/mmol creatinineInfant (0-1 year old)MaleMalonyl-Coa decarboxylase deficiency details
UrineDetected and Quantified21-890 umol/mmol creatinineChildren (1-13 years old)MaleMalonyl-CoA decarboxylase deficiency details
UrineDetected and Quantified2170.752-5438.186 umol/mmol creatinineInfant (0-1 year old)MaleMalonyl-Coa decarboxylase deficiency details
UrineDetected and Quantified58.315 +/- 82.251 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Eosinophilic esophagitis
    • Analysis of 30 no...
 details
UrineDetected and Quantified23.34 +/- 19.038 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Gastroesophageal reflux disease
    • Analysis of 30 no...
 details
Associated Disorders and Diseases
Disease References
Early preeclampsia
  1. Bahado-Singh RO, Akolekar R, Mandal R, Dong E, Xia J, Kruger M, Wishart DS, Nicolaides K: Metabolomics and first-trimester prediction of early-onset preeclampsia. J Matern Fetal Neonatal Med. 2012 Oct;25(10):1840-7. doi: 10.3109/14767058.2012.680254. Epub 2012 Apr 28. [PubMed:22494326 ]
Pregnancy
  1. Bahado-Singh RO, Akolekar R, Mandal R, Dong E, Xia J, Kruger M, Wishart DS, Nicolaides K: Metabolomics and first-trimester prediction of early-onset preeclampsia. J Matern Fetal Neonatal Med. 2012 Oct;25(10):1840-7. doi: 10.3109/14767058.2012.680254. Epub 2012 Apr 28. [PubMed:22494326 ]
  2. Bahado-Singh RO, Akolekar R, Mandal R, Dong E, Xia J, Kruger M, Wishart DS, Nicolaides K: Metabolomic analysis for first-trimester Down syndrome prediction. Am J Obstet Gynecol. 2013 May;208(5):371.e1-8. doi: 10.1016/j.ajog.2012.12.035. Epub 2013 Jan 8. [PubMed:23313728 ]
  3. Bahado-Singh RO, Akolekar R, Chelliah A, Mandal R, Dong E, Kruger M, Wishart DS, Nicolaides K: Metabolomic analysis for first-trimester trisomy 18 detection. Am J Obstet Gynecol. 2013 Jul;209(1):65.e1-9. doi: 10.1016/j.ajog.2013.03.028. Epub 2013 Mar 25. [PubMed:23535240 ]
  4. Bahado-Singh RO, Ertl R, Mandal R, Bjorndahl TC, Syngelaki A, Han B, Dong E, Liu PB, Alpay-Savasan Z, Wishart DS, Nicolaides KH: Metabolomic prediction of fetal congenital heart defect in the first trimester. Am J Obstet Gynecol. 2014 Sep;211(3):240.e1-240.e14. doi: 10.1016/j.ajog.2014.03.056. Epub 2014 Apr 1. [PubMed:24704061 ]
Malonyl-Coa decarboxylase deficiency
  1. Polinati PP, Valanne L, Tyni T: Malonyl-CoA decarboxylase deficiency: long-term follow-up of a patient new clinical features and novel mutations. Brain Dev. 2015 Jan;37(1):107-13. doi: 10.1016/j.braindev.2014.02.001. Epub 2014 Mar 7. [PubMed:24613099 ]
  2. Haan EA, Scholem RD, Croll HB, Brown GK: Malonyl coenzyme A decarboxylase deficiency. Clinical and biochemical findings in a second child with a more severe enzyme defect. Eur J Pediatr. 1986 Apr;144(6):567-70. [PubMed:3709568 ]
  3. Yano S, Sweetman L, Thorburn DR, Mofidi S, Williams JC: A new case of malonyl coenzyme A decarboxylase deficiency presenting with cardiomyopathy. Eur J Pediatr. 1997 May;156(5):382-3. [PubMed:9177981 ]
  4. Matalon R, Michaels K, Kaul R, Whitman V, Rodriguez-Novo J, Goodman S, Thorburn D: Malonic aciduria and cardiomyopathy. J Inherit Metab Dis. 1993;16(3):571-3. [PubMed:7609455 ]
  5. G.Frauendienst-Egger, Friedrich K. Trefz (2017). MetaGene: Metabolic & Genetic Information Center (MIC: http://www.metagene.de). METAGENE consortium.
Colorectal cancer
  1. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
  2. Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
  3. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Eosinophilic esophagitis
  1. Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work). NA.
Combined malonic and methylmalonic aciduria
  1. Sloan JL, Johnston JJ, Manoli I, Chandler RJ, Krause C, Carrillo-Carrasco N, Chandrasekaran SD, Sysol JR, O'Brien K, Hauser NS, Sapp JC, Dorward HM, Huizing M, Barshop BA, Berry SA, James PM, Champaigne NL, de Lonlay P, Valayannopoulos V, Geschwind MD, Gavrilov DK, Nyhan WL, Biesecker LG, Venditti CP: Exome sequencing identifies ACSF3 as a cause of combined malonic and methylmalonic aciduria. Nat Genet. 2011 Aug 14;43(9):883-6. doi: 10.1038/ng.908. [PubMed:21841779 ]
Associated OMIM IDs
  • 248360 (Malonyl-Coa decarboxylase deficiency)
  • 114500 (Colorectal cancer)
  • 610247 (Eosinophilic esophagitis)
  • 614265 (Combined malonic and methylmalonic aciduria)
DrugBank IDDB02175
Phenol Explorer Compound IDNot Available
FooDB IDFDB008117
KNApSAcK IDC00001193
Chemspider ID844
KEGG Compound IDC04025
BioCyc IDMALONATE
BiGG IDNot Available
Wikipedia LinkMalonic_acid
METLIN ID3237
PubChem Compound867
PDB IDNot Available
ChEBI ID30794
Food Biomarker OntologyNot Available
VMH IDHC00319
MarkerDB IDMDB00000220
Good Scents IDNot Available
References
Synthesis ReferenceBehr, Arno; Botulinski, Andreas; Carduck, Franz Josef; Schneider, Michael. Process for preparation of malonic acid. Ger. Offen. (1992), 4 pp.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Ohdoi C, Nyhan WL, Kuhara T: Chemical diagnosis of Lesch-Nyhan syndrome using gas chromatography-mass spectrometry detection. J Chromatogr B Analyt Technol Biomed Life Sci. 2003 Jul 15;792(1):123-30. [PubMed:12829005 ]
  2. Yano S, Sweetman L, Thorburn DR, Mofidi S, Williams JC: A new case of malonyl coenzyme A decarboxylase deficiency presenting with cardiomyopathy. Eur J Pediatr. 1997 May;156(5):382-3. [PubMed:9177981 ]
  3. Belgorodsky B, Fadeev L, Ittah V, Benyamini H, Zelner S, Huppert D, Kotlyar AB, Gozin M: Formation and characterization of stable human serum albumin-tris-malonic acid [C60]fullerene complex. Bioconjug Chem. 2005 Sep-Oct;16(5):1058-62. [PubMed:16173780 ]
  4. Buyukgebiz B, Jakobs C, Scholte HR, Huijmans JG, Kleijer WJ: Fatal neonatal malonic aciduria. J Inherit Metab Dis. 1998 Feb;21(1):76-7. [PubMed:9501274 ]
  5. Haan EA, Scholem RD, Croll HB, Brown GK: Malonyl coenzyme A decarboxylase deficiency. Clinical and biochemical findings in a second child with a more severe enzyme defect. Eur J Pediatr. 1986 Apr;144(6):567-70. [PubMed:3709568 ]
  6. Pollitt RJ, Fowler B, Sardharwalla IB, Edwards MA, Gray RG: Increased excretion of propan-1,3-diol and 3-hydroxypropionic acid apparently caused by abnormal bacterial metabolism in the gut. Clin Chim Acta. 1987 Nov 16;169(2-3):151-7. [PubMed:3427776 ]
  7. Honda A, Yamashita K, Ikegami T, Hara T, Miyazaki T, Hirayama T, Numazawa M, Matsuzaki Y: Highly sensitive quantification of serum malonate, a possible marker for de novo lipogenesis, by LC-ESI-MS/MS. J Lipid Res. 2009 Oct;50(10):2124-30. doi: 10.1194/jlr.D800054-JLR200. Epub 2009 Apr 29. [PubMed:19403942 ]

Enzymes

Enzyme Details
1. 4-aminobutyrate aminotransferase, mitochondrial
General function:
Involved in 4-aminobutyrate transaminase activity
Specific function:
Catalyzes the conversion of gamma-aminobutyrate and L-beta-aminoisobutyrate to succinate semialdehyde and methylmalonate semialdehyde, respectively. Can also convert delta-aminovalerate and beta-alanine.
Gene Name:
ABAT
Uniprot ID:
P80404
Molecular weight:
56438.405
Enzyme Details
2. UDP-glucuronosyltransferase 1-1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Reactions
Malonic acid → 6-[(2-carboxyacetyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
Malonic acid → 2-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)propanedioic aciddetails
Enzyme Details
3. Proto-oncogene tyrosine-protein kinase Src
General function:
Involved in protein kinase activity
Specific function:
ATP + a [protein]-L-tyrosine = ADP + a [protein]-L-tyrosine phosphate
Gene Name:
SRC
Uniprot ID:
P12931
Molecular weight:
59834.3
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]