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Showing metabocard for 2-Oxovaleric acid (HMDB0001865)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-02-23 10:36:27 UTC
Update Date2023-02-21 17:15:52 UTC
HMDB IDHMDB0001865
Secondary Accession Numbers
  • HMDB01865
Metabolite Identification
Common Name2-Oxovaleric acid
Description2-Oxovaleric acid, also known as 2-oxovalerate or a-ketovalerate, belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms. 2-Oxovaleric acid has been detected, but not quantified in, several different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), domestic pigs (Sus scrofa domestica), and herbs and spices. This could make 2-oxovaleric acid a potential biomarker for the consumption of these foods. 2-Oxovaleric acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 2-Oxovaleric acid.
Structure
Data?1676999752
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001865 (2-Oxovaleric acid)


  Mrv0541 02231219142D          

  8  7  0  0  0  0            999 V2000
   17.9009   -4.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3298   -4.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6154   -2.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4720   -4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1866   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7576   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9009   -4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6154   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for HMDB0001865 (2-Oxovaleric acid)

HMDB0001865
     RDKit          3D
2-Oxovaleric acid
 16 15  0  0  0  0  0  0  0  0999 V2000
    2.5309   -0.3463    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475    0.0895   -0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301   -0.2673    0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690    0.2114   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498    0.8089   -1.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    0.0133    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561   -0.5871    1.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6516    0.4393   -0.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    0.0476    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3607    0.0148   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260   -1.4467    0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048   -0.3677   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849    1.1955   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134    0.2008    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011   -1.3599    0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8531    1.3536   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  8 16  1  0
M  END
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3D SDF for HMDB0001865 (2-Oxovaleric acid)


  Mrv0541 02231219142D          

  8  7  0  0  0  0            999 V2000
   17.9009   -4.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3298   -4.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6154   -2.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4720   -4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1866   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7576   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9009   -4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6154   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001865

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)

> <INCHI_KEY>
KDVFRMMRZOCFLS-UHFFFAOYSA-N

> <FORMULA>
C5H8O3

> <MOLECULAR_WEIGHT>
116.1152

> <EXACT_MASS>
116.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.19453268029834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxopentanoic acid

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
1.210978465333333

> <ALOGPS_LOGS>
-0.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3807740318508506

> <JCHEM_PKA_STRONGEST_BASIC>
-9.65651050049784

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
27.217599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0001865 (2-Oxovaleric acid)

HMDB0001865
     RDKit          3D
2-Oxovaleric acid
 16 15  0  0  0  0  0  0  0  0999 V2000
    2.5309   -0.3463    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475    0.0895   -0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301   -0.2673    0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690    0.2114   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498    0.8089   -1.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    0.0133    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561   -0.5871    1.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6516    0.4393   -0.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    0.0476    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3607    0.0148   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260   -1.4467    0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048   -0.3677   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849    1.1955   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134    0.2008    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011   -1.3599    0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8531    1.3536   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  8 16  1  0
M  END
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PDB for HMDB0001865 (2-Oxovaleric acid)

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      33.415  -9.291   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      36.082  -7.752   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      34.749  -5.441   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      30.748  -7.752   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      32.082  -6.981   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.414  -6.981   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      33.415  -7.752   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      34.749  -6.981   0.000  0.00  0.00           C+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    8                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4                                                            
CONECT    7    1    5    8                                                  
CONECT    8    2    3    7                                                  
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0001865 (2-Oxovaleric acid)

COMPND    HMDB0001865
HETATM    1  C1  UNL     1       2.531  -0.346   0.271  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.248   0.089  -0.370  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.030  -0.267   0.413  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.169   0.211  -0.314  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.050   0.809  -1.407  1.00  0.00           O  
HETATM    6  C5  UNL     1      -2.522   0.013   0.197  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.656  -0.587   1.297  1.00  0.00           O  
HETATM    8  O3  UNL     1      -3.652   0.439  -0.443  1.00  0.00           O  
HETATM    9  H1  UNL     1       2.705   0.048   1.271  1.00  0.00           H  
HETATM   10  H2  UNL     1       3.361   0.015  -0.397  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.626  -1.447   0.289  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.205  -0.368  -1.376  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.285   1.196  -0.466  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.013   0.201   1.416  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.101  -1.360   0.554  1.00  0.00           H  
HETATM   16  H8  UNL     1      -3.853   1.354  -0.781  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5    5    6
CONECT    6    7    7    8
CONECT    8   16
END
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SMILES for HMDB0001865 (2-Oxovaleric acid)

CCCC(=O)C(O)=O
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INCHI for HMDB0001865 (2-Oxovaleric acid)

InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Ketopentanoic acidChEBI
2-OxovalerateChEBI
alpha-Ketovaleric acidChEBI
2-OxopentanoateKegg
2-KetopentanoateGenerator
a-KetovalerateGenerator
a-Ketovaleric acidGenerator
alpha-KetovalerateGenerator
Α-ketovalerateGenerator
Α-ketovaleric acidGenerator
2-Oxopentanoic acidGenerator
.alpha.-keto-N-valeric acidHMDB
2-keto Valeric acidHMDB
2-keto-N-Valeric acidHMDB
2-Ketovaleric acidHMDB
2-oxo-N-Valeric acidHMDB
2-oxo-PentanoateHMDB
2-oxo-Pentanoic acidHMDB
2-oxo-Valeric acidHMDB
a-keto-Valeric acidHMDB
a-oxo-N-Valeric acidHMDB
a-OxopentanoateHMDB
a-Oxopentanoic acidHMDB
a-Oxovaleric acidHMDB
alpha-keto-Valeric acidHMDB
alpha-oxo-N-Valeric acidHMDB
alpha-OxopentanoateHMDB
alpha-Oxopentanoic acidHMDB
alpha-Oxovaleric acidHMDB
2-Ketopentanoic acid, sodium saltMeSH, HMDB
2-KetovalerateMeSH, HMDB
2-Oxovaleric acidChEBI
2-Keto valerateGenerator, HMDB
Chemical FormulaC5H8O3
Average Molecular Weight116.1152
Monoisotopic Molecular Weight116.047344122
IUPAC Name2-oxopentanoic acid
Traditional Nameα-oxopentanoic acid
CAS Registry Number1821-02-9
SMILES
CCCC(=O)C(O)=O
InChI Identifier
InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)
InChI KeyKDVFRMMRZOCFLS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassShort-chain keto acids and derivatives
Direct ParentShort-chain keto acids and derivatives
Alternative Parents
Substituents
  • Branched fatty acid
  • Methyl-branched fatty acid
  • Short-chain keto acid
  • Alpha-keto acid
  • Fatty acyl
  • Alpha-hydroxy ketone
  • Ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point6.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP0.35Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility32.7 g/LALOGPS
logP0.48ALOGPS
logP1.21ChemAxon
logS-0.55ALOGPS
pKa (Strongest Acidic)3.38ChemAxon
pKa (Strongest Basic)-9.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity27.22 m³·mol⁻¹ChemAxon
Polarizability11.19 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]+124.42231661259
DarkChem[M-H]-119.69931661259
AllCCS[M+H]+128.41732859911
AllCCS[M-H]-125.21732859911
DeepCCS[M+H]+126.62930932474
DeepCCS[M-H]-123.82730932474
DeepCCS[M-2H]-160.14330932474
DeepCCS[M+Na]+134.78330932474
AllCCS[M+H]+128.432859911
AllCCS[M+H-H2O]+124.132859911
AllCCS[M+NH4]+132.432859911
AllCCS[M+Na]+133.632859911
AllCCS[M-H]-125.232859911
AllCCS[M+Na-2H]-128.432859911
AllCCS[M+HCOO]-131.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.5 minutes32390414
Predicted by Siyang on May 30, 202210.9156 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.4 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid57.7 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1411.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid376.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid120.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid245.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid111.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid368.5 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 Acid441.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)112.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid819.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid312.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1041.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid245.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid325.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate508.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA278.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water133.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Oxovaleric acidCCCC(=O)C(O)=O1780.4Standard polar33892256
2-Oxovaleric acidCCCC(=O)C(O)=O1339.7Standard non polar33892256
2-Oxovaleric acidCCCC(=O)C(O)=O945.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Oxovaleric acid,1TMS,isomer #1CCCC(=O)C(=O)O[Si](C)(C)C1093.9Semi standard non polar33892256
2-Oxovaleric acid,1TMS,isomer #2CCC=C(O[Si](C)(C)C)C(=O)O1195.9Semi standard non polar33892256
2-Oxovaleric acid,2TMS,isomer #1CCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1293.8Semi standard non polar33892256
2-Oxovaleric acid,2TMS,isomer #1CCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1209.9Standard non polar33892256
2-Oxovaleric acid,2TMS,isomer #1CCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1253.8Standard polar33892256
2-Oxovaleric acid,1TBDMS,isomer #1CCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C1311.0Semi standard non polar33892256
2-Oxovaleric acid,1TBDMS,isomer #2CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O1433.2Semi standard non polar33892256
2-Oxovaleric acid,2TBDMS,isomer #1CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1694.1Semi standard non polar33892256
2-Oxovaleric acid,2TBDMS,isomer #1CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1609.4Standard non polar33892256
2-Oxovaleric acid,2TBDMS,isomer #1CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1589.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Oxovaleric acid GC-MS (1 MEOX; 1 TMS)splash10-000i-9300000000-96a7ebfdbd404be365172014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Oxovaleric acid GC-MS (1 MEOX; 1 TMS)splash10-000i-9810000000-cc08c7d71aba07e3e65d2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Oxovaleric acid GC-MS (Non-derivatized)splash10-000i-9300000000-96a7ebfdbd404be365172017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Oxovaleric acid GC-MS (Non-derivatized)splash10-000i-9810000000-cc08c7d71aba07e3e65d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Oxovaleric acid GC-EI-TOF (Non-derivatized)splash10-0f79-5920000000-f8deef57fbffab1b3d2b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Oxovaleric acid GC-EI-TOF (Non-derivatized)splash10-000i-9300000000-94bb5035832a9e9d4c6f2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Oxovaleric acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0096-9000000000-c76e9cdf847d8c82b9a12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Oxovaleric acid GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9200000000-d0413680f3a4b68185de2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Oxovaleric acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Oxovaleric acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Oxovaleric acid LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative-QTOFsplash10-014i-0900000000-7c7943d1e8d06f13ee5c2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Oxovaleric acid LC-ESI-QTOF , negative-QTOFsplash10-014i-0900000000-7c7943d1e8d06f13ee5c2017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxovaleric acid 10V, Positive-QTOFsplash10-01ba-9400000000-4f8f69aa2a633140f4602017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxovaleric acid 20V, Positive-QTOFsplash10-007p-9100000000-97de63a0bf69f3b4c92a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxovaleric acid 40V, Positive-QTOFsplash10-0006-9000000000-caa12f5aa38fccf4e80b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxovaleric acid 10V, Negative-QTOFsplash10-014i-6900000000-8e2f6f86655f562806de2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxovaleric acid 20V, Negative-QTOFsplash10-01ba-9200000000-87060e9d05b7a467cd682017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxovaleric acid 40V, Negative-QTOFsplash10-0006-9000000000-4f1165fe6fa8ada623a12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxovaleric acid 10V, Positive-QTOFsplash10-006x-9000000000-5d9ee9dd00b39a9fbf082021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxovaleric acid 20V, Positive-QTOFsplash10-0006-9000000000-6616ded1418d6de0a7d62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxovaleric acid 40V, Positive-QTOFsplash10-0006-9000000000-dd6f23591b3e1df181172021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxovaleric acid 10V, Negative-QTOFsplash10-014i-1900000000-c7997cbb01c80cfa3e432021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxovaleric acid 20V, Negative-QTOFsplash10-014i-9000000000-36ceafbef1e0545851852021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxovaleric acid 40V, Negative-QTOFsplash10-0006-9000000000-02c6d2915b5749846b622021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart 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 LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified12.9 +/- 2.0 uMAdult (>18 years old)BothNormal
    • Geigy Scientific ...
    • West Cadwell, N.J...
    • Basel, Switzerlan...
 details
UrineDetected and Quantified0.45 +/- 0.02 umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal details
UrineDetected and Quantified0-300 umol/mmol creatinineNewborn (0-30 days old)Both
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003366
KNApSAcK IDC00055637
Chemspider ID67142
KEGG Compound IDC06255
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74563
PDB IDNot Available
ChEBI ID33033
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceLieberman, Irving; Barker, H. A. b-Keto acid formation and decomposition by preparations of Clostridium kluyveri. Journal of Bacteriology (1954), 68 329-33.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Lee SH, Kim SO, Chung BC: Gas chromatographic-mass spectrometric determination of urinary oxoacids using O-(2,3,4,5,6-pentafluorobenzyl)oxime-trimethylsilyl ester derivatization and cation-exchange chromatography. J Chromatogr B Biomed Sci Appl. 1998 Nov 20;719(1-2):1-7. [PubMed:9869358 ]
  2. Fu X, Kimura M, Iga M, Yamaguchi S: Gas chromatographic-mass spectrometric screening for organic acidemias using dried urine filter paper: determination of alpha-ketoacids. J Chromatogr B Biomed Sci Appl. 2001 Jul 5;758(1):87-94. [PubMed:11482739 ]
  3. Wang ZJ, Zaitsu K, Ohkura Y: High-performance liquid chromatographic determination of alpha-keto acids in human serum and urine using 1,2-diamino-4,5-methylenedioxybenzene as a precolumn fluorescence derivatization reagent. J Chromatogr. 1988 Sep 9;430(2):223-31. [PubMed:3235498 ]