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Showing metabocard for L-2-Amino-3-oxobutanoic acid (HMDB0006454)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-05-23 09:48:15 UTC
Update Date2023-02-21 17:17:18 UTC
HMDB IDHMDB0006454
Secondary Accession Numbers
  • HMDB06454
Metabolite Identification
Common NameL-2-Amino-3-oxobutanoic acid
DescriptionL-2-Amino-3-oxobutanoic acid, also known as L-2-amino-acetoacetate or 2-amino-3-ketobutyrIC ACID, belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. L-2-Amino-3-oxobutanoic acid exists in all living species, ranging from bacteria to plants to humans. In humans, L-2-amino-3-oxobutanoic acid is involved in the metabolic disorder called the dimethylglycine dehydrogenase deficiency pathway. L-2-Amino-3-oxobutanoic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make L-2-amino-3-oxobutanoic acid a potential biomarker for the consumption of these foods. L-2-Amino-3-oxobutanoic 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 L-2-Amino-3-oxobutanoic acid.
Structure
Data?1676999838
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006454 (L-2-Amino-3-oxobutanoic acid)


  Mrv0541 02231217162D          

  8  7  0  0  1  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
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3D MOL for HMDB0006454 (L-2-Amino-3-oxobutanoic acid)

HMDB0006454
     RDKit          3D
L-2-Amino-3-oxobutanoic acid
 15 14  0  0  0  0  0  0  0  0999 V2000
    1.7374    0.6824   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926   -0.4599   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -1.3330   -1.2031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880   -0.5793    0.4942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1132   -1.7954    0.1790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115    0.5612    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987    0.3384    0.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428    1.8786    0.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876    1.5123   -0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640    0.3978   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    1.0281    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0526   -0.5968    1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227   -2.5761    0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305   -1.6648   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    2.6065    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  1
  5 13  1  0
  5 14  1  0
  8 15  1  0
M  END
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3D SDF for HMDB0006454 (L-2-Amino-3-oxobutanoic acid)


  Mrv0541 02231217162D          

  8  7  0  0  1  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006454

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m0/s1

> <INCHI_KEY>
SAUCHDKDCUROAO-VKHMYHEASA-N

> <FORMULA>
C4H7NO3

> <MOLECULAR_WEIGHT>
117.1033

> <EXACT_MASS>
117.042593095

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
10.47020466024506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-oxobutanoic acid

> <ALOGPS_LOGP>
-2.63

> <JCHEM_LOGP>
-3.0602758377471853

> <ALOGPS_LOGS>
0.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.179862736987843

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8723113404422236

> <JCHEM_PKA_STRONGEST_BASIC>
7.249120732565084

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
25.5346

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-ketobutyric acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0006454 (L-2-Amino-3-oxobutanoic acid)

HMDB0006454
     RDKit          3D
L-2-Amino-3-oxobutanoic acid
 15 14  0  0  0  0  0  0  0  0999 V2000
    1.7374    0.6824   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926   -0.4599   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -1.3330   -1.2031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880   -0.5793    0.4942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1132   -1.7954    0.1790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115    0.5612    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987    0.3384    0.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428    1.8786    0.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876    1.5123   -0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640    0.3978   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    1.0281    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0526   -0.5968    1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227   -2.5761    0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305   -1.6648   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    2.6065    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  1
  5 13  1  0
  5 14  1  0
  8 15  1  0
M  END
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PDB for HMDB0006454 (L-2-Amino-3-oxobutanoic 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  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000   2.667   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.850   1.334   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.310  -1.334   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
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0006454 (L-2-Amino-3-oxobutanoic acid)

COMPND    HMDB0006454
HETATM    1  C1  UNL     1       1.737   0.682  -0.304  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.793  -0.460  -0.384  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.996  -1.333  -1.203  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.388  -0.579   0.494  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.113  -1.795   0.179  1.00  0.00           N  
HETATM    6  C4  UNL     1      -1.311   0.561   0.378  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.499   0.338   0.049  1.00  0.00           O  
HETATM    8  O3  UNL     1      -0.943   1.879   0.612  1.00  0.00           O  
HETATM    9  H1  UNL     1       1.388   1.512  -0.936  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.764   0.398  -0.647  1.00  0.00           H  
HETATM   11  H3  UNL     1       1.871   1.028   0.757  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.053  -0.597   1.576  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.423  -2.576   0.199  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.531  -1.665  -0.772  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.289   2.607   0.001  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3    4
CONECT    4    5    6   12
CONECT    5   13   14
CONECT    6    7    7    8
CONECT    8   15
END
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SMILES for HMDB0006454 (L-2-Amino-3-oxobutanoic acid)

CC(=O)[C@H](N)C(O)=O
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INCHI for HMDB0006454 (L-2-Amino-3-oxobutanoic acid)

InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(S)-2-Amino-3-oxobutanoic acidChEBI
2-AMINO-3-ketobutyrIC ACIDChEBI
L-2-Amino-3-oxobutanoateChEBI
L-2-Amino-acetoacetateChEBI
(S)-2-Amino-3-oxobutanoateGenerator
2-AMINO-3-ketobutyrateGenerator
L-2-Amino-acetoacetic acidGenerator
(2S)-2-amino-3-OxobutanoateHMDB
(2S)-2-amino-3-Oxobutanoic acidHMDB
2-amino-3-OxobutanoateHMDB
2-amino-3-Oxobutanoic acidHMDB
L-2-amino Acetic acidHMDB
Chemical FormulaC4H7NO3
Average Molecular Weight117.1033
Monoisotopic Molecular Weight117.042593095
IUPAC Name(2S)-2-amino-3-oxobutanoic acid
Traditional Name2-amino-3-ketobutyric acid
CAS Registry NumberNot Available
SMILES
CC(=O)[C@H](N)C(O)=O
InChI Identifier
InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m0/s1
InChI KeySAUCHDKDCUROAO-VKHMYHEASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-alpha-amino acids
Alternative Parents
Substituents
  • L-alpha-amino acid
  • Beta-keto acid
  • Short-chain keto acid
  • Beta-hydroxy ketone
  • Keto acid
  • 1,3-dicarbonyl compound
  • Alpha-aminoketone
  • Amino acid
  • Ketone
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Primary aliphatic amine
  • Primary amine
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility206 g/LALOGPS
logP-2.6ALOGPS
logP-3.1ChemAxon
logS0.25ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)7.25ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity25.53 m³·mol⁻¹ChemAxon
Polarizability10.47 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]+125.75231661259
DarkChem[M-H]-119.07931661259
DeepCCS[M+H]+120.39730932474
DeepCCS[M-H]-116.70330932474
DeepCCS[M-2H]-153.98630932474
DeepCCS[M+Na]+129.0730932474
AllCCS[M+H]+128.832859911
AllCCS[M+H-H2O]+124.632859911
AllCCS[M+NH4]+132.832859911
AllCCS[M+Na]+133.932859911
AllCCS[M-H]-120.832859911
AllCCS[M+Na-2H]-124.032859911
AllCCS[M+HCOO]-127.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
L-2-Amino-3-oxobutanoic acidCC(=O)[C@H](N)C(O)=O2019.0Standard polar33892256
L-2-Amino-3-oxobutanoic acidCC(=O)[C@H](N)C(O)=O986.0Standard non polar33892256
L-2-Amino-3-oxobutanoic acidCC(=O)[C@H](N)C(O)=O1512.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
L-2-Amino-3-oxobutanoic acid,1TMS,isomer #1CC(=O)[C@H](N)C(=O)O[Si](C)(C)C1165.7Semi standard non polar33892256
L-2-Amino-3-oxobutanoic acid,1TMS,isomer #2CC(O[Si](C)(C)C)=C(N)C(=O)O1338.5Semi standard non polar33892256
L-2-Amino-3-oxobutanoic acid,1TMS,isomer #3C=C(O[Si](C)(C)C)[C@H](N)C(=O)O1256.4Semi standard non polar33892256
L-2-Amino-3-oxobutanoic acid,1TMS,isomer #4CC(=O)[C@H](N[Si](C)(C)C)C(=O)O1240.6Semi standard non polar33892256
L-2-Amino-3-oxobutanoic acid,2TMS,isomer #1CC(O[Si](C)(C)C)=C(N)C(=O)O[Si](C)(C)C1417.0Semi standard non polar33892256
L-2-Amino-3-oxobutanoic acid,2TMS,isomer #1CC(O[Si](C)(C)C)=C(N)C(=O)O[Si](C)(C)C1362.1Standard non polar33892256
L-2-Amino-3-oxobutanoic acid,2TMS,isomer #1CC(O[Si](C)(C)C)=C(N)C(=O)O[Si](C)(C)C1977.8Standard polar33892256
L-2-Amino-3-oxobutanoic acid,2TMS,isomer #2C=C(O[Si](C)(C)C)[C@H](N)C(=O)O[Si](C)(C)C1276.3Semi standard non polar33892256
L-2-Amino-3-oxobutanoic acid,2TMS,isomer #2C=C(O[Si](C)(C)C)[C@H](N)C(=O)O[Si](C)(C)C1324.9Standard non polar33892256
L-2-Amino-3-oxobutanoic acid,2TMS,isomer #2C=C(O[Si](C)(C)C)[C@H](N)C(=O)O[Si](C)(C)C1888.6Standard polar33892256
L-2-Amino-3-oxobutanoic acid,2TMS,isomer #3CC(=O)[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1291.5Semi standard non polar33892256
L-2-Amino-3-oxobutanoic acid,2TMS,isomer #3CC(=O)[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1268.0Standard non polar33892256
L-2-Amino-3-oxobutanoic acid,2TMS,isomer #3CC(=O)[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1572.4Standard polar33892256
L-2-Amino-3-oxobutanoic acid,2TMS,isomer #4CC(O[Si](C)(C)C)=C(N[Si](C)(C)C)C(=O)O1437.1Semi standard non polar33892256
L-2-Amino-3-oxobutanoic acid,2TMS,isomer #4CC(O[Si](C)(C)C)=C(N[Si](C)(C)C)C(=O)O1440.5Standard non polar33892256
L-2-Amino-3-oxobutanoic acid,2TMS,isomer #4CC(O[Si](C)(C)C)=C(N[Si](C)(C)C)C(=O)O1865.8Standard polar33892256
L-2-Amino-3-oxobutanoic acid,2TMS,isomer #5C=C(O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)O1373.6Semi standard non polar33892256
L-2-Amino-3-oxobutanoic acid,2TMS,isomer #5C=C(O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)O1357.4Standard non polar33892256
L-2-Amino-3-oxobutanoic acid,2TMS,isomer #5C=C(O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)O1745.0Standard polar33892256
L-2-Amino-3-oxobutanoic acid,2TMS,isomer #6CC(=O)[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1407.2Semi standard non polar33892256
L-2-Amino-3-oxobutanoic acid,2TMS,isomer #6CC(=O)[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1279.7Standard non polar33892256
L-2-Amino-3-oxobutanoic acid,2TMS,isomer #6CC(=O)[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1629.7Standard polar33892256
L-2-Amino-3-oxobutanoic acid,3TMS,isomer #1CC(O[Si](C)(C)C)=C(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1505.5Semi standard non polar33892256
L-2-Amino-3-oxobutanoic acid,3TMS,isomer #1CC(O[Si](C)(C)C)=C(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1491.6Standard non polar33892256
L-2-Amino-3-oxobutanoic acid,3TMS,isomer #1CC(O[Si](C)(C)C)=C(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1652.5Standard polar33892256
L-2-Amino-3-oxobutanoic acid,3TMS,isomer #2C=C(O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1423.7Semi standard non polar33892256
L-2-Amino-3-oxobutanoic acid,3TMS,isomer #2C=C(O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1422.2Standard non polar33892256
L-2-Amino-3-oxobutanoic acid,3TMS,isomer #2C=C(O[Si](C)(C)C)[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1518.2Standard polar33892256
L-2-Amino-3-oxobutanoic acid,3TMS,isomer #3CC(=O)[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1457.4Semi standard non polar33892256
L-2-Amino-3-oxobutanoic acid,3TMS,isomer #3CC(=O)[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1383.6Standard non polar33892256
L-2-Amino-3-oxobutanoic acid,3TMS,isomer #3CC(=O)[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1471.0Standard polar33892256
L-2-Amino-3-oxobutanoic acid,3TMS,isomer #4CC(O[Si](C)(C)C)=C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1604.8Semi standard non polar33892256
L-2-Amino-3-oxobutanoic acid,3TMS,isomer #4CC(O[Si](C)(C)C)=C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1518.7Standard non polar33892256
L-2-Amino-3-oxobutanoic acid,3TMS,isomer #4CC(O[Si](C)(C)C)=C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1590.3Standard polar33892256
L-2-Amino-3-oxobutanoic acid,3TMS,isomer #5C=C(O[Si](C)(C)C)[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1525.2Semi standard non polar33892256
L-2-Amino-3-oxobutanoic acid,3TMS,isomer #5C=C(O[Si](C)(C)C)[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1486.0Standard non polar33892256
L-2-Amino-3-oxobutanoic acid,3TMS,isomer #5C=C(O[Si](C)(C)C)[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1620.9Standard polar33892256
L-2-Amino-3-oxobutanoic acid,4TMS,isomer #1CC(O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1633.2Semi standard non polar33892256
L-2-Amino-3-oxobutanoic acid,4TMS,isomer #1CC(O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1570.0Standard non polar33892256
L-2-Amino-3-oxobutanoic acid,4TMS,isomer #1CC(O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1501.7Standard polar33892256
L-2-Amino-3-oxobutanoic acid,4TMS,isomer #2C=C(O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1588.6Semi standard non polar33892256
L-2-Amino-3-oxobutanoic acid,4TMS,isomer #2C=C(O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1560.5Standard non polar33892256
L-2-Amino-3-oxobutanoic acid,4TMS,isomer #2C=C(O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1486.9Standard polar33892256
L-2-Amino-3-oxobutanoic acid,1TBDMS,isomer #1CC(=O)[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C1391.0Semi standard non polar33892256
L-2-Amino-3-oxobutanoic acid,1TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)=C(N)C(=O)O1577.2Semi standard non polar33892256
L-2-Amino-3-oxobutanoic acid,1TBDMS,isomer #3C=C(O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)O1458.4Semi standard non polar33892256
L-2-Amino-3-oxobutanoic acid,1TBDMS,isomer #4CC(=O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O1468.5Semi standard non polar33892256
L-2-Amino-3-oxobutanoic acid,2TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)=C(N)C(=O)O[Si](C)(C)C(C)(C)C1814.9Semi standard non polar33892256
L-2-Amino-3-oxobutanoic acid,2TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)=C(N)C(=O)O[Si](C)(C)C(C)(C)C1772.6Standard non polar33892256
L-2-Amino-3-oxobutanoic acid,2TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)=C(N)C(=O)O[Si](C)(C)C(C)(C)C2173.8Standard polar33892256
L-2-Amino-3-oxobutanoic acid,2TBDMS,isomer #2C=C(O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C1713.8Semi standard non polar33892256
L-2-Amino-3-oxobutanoic acid,2TBDMS,isomer #2C=C(O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C1739.7Standard non polar33892256
L-2-Amino-3-oxobutanoic acid,2TBDMS,isomer #2C=C(O[Si](C)(C)C(C)(C)C)[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C2062.6Standard polar33892256
L-2-Amino-3-oxobutanoic acid,2TBDMS,isomer #3CC(=O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1725.2Semi standard non polar33892256
L-2-Amino-3-oxobutanoic acid,2TBDMS,isomer #3CC(=O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1691.8Standard non polar33892256
L-2-Amino-3-oxobutanoic acid,2TBDMS,isomer #3CC(=O)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1808.5Standard polar33892256
L-2-Amino-3-oxobutanoic acid,2TBDMS,isomer #4CC(O[Si](C)(C)C(C)(C)C)=C(N[Si](C)(C)C(C)(C)C)C(=O)O1943.5Semi standard non polar33892256
L-2-Amino-3-oxobutanoic acid,2TBDMS,isomer #4CC(O[Si](C)(C)C(C)(C)C)=C(N[Si](C)(C)C(C)(C)C)C(=O)O1820.5Standard non polar33892256
L-2-Amino-3-oxobutanoic acid,2TBDMS,isomer #4CC(O[Si](C)(C)C(C)(C)C)=C(N[Si](C)(C)C(C)(C)C)C(=O)O2027.8Standard polar33892256
L-2-Amino-3-oxobutanoic acid,2TBDMS,isomer #5C=C(O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O1782.4Semi standard non polar33892256
L-2-Amino-3-oxobutanoic acid,2TBDMS,isomer #5C=C(O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O1732.4Standard non polar33892256
L-2-Amino-3-oxobutanoic acid,2TBDMS,isomer #5C=C(O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O1946.0Standard polar33892256
L-2-Amino-3-oxobutanoic acid,2TBDMS,isomer #6CC(=O)[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1851.8Semi standard non polar33892256
L-2-Amino-3-oxobutanoic acid,2TBDMS,isomer #6CC(=O)[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1720.7Standard non polar33892256
L-2-Amino-3-oxobutanoic acid,2TBDMS,isomer #6CC(=O)[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1818.9Standard polar33892256
L-2-Amino-3-oxobutanoic acid,3TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)=C(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2127.1Semi standard non polar33892256
L-2-Amino-3-oxobutanoic acid,3TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)=C(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2051.2Standard non polar33892256
L-2-Amino-3-oxobutanoic acid,3TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)=C(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2031.9Standard polar33892256
L-2-Amino-3-oxobutanoic acid,3TBDMS,isomer #2C=C(O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2033.9Semi standard non polar33892256
L-2-Amino-3-oxobutanoic acid,3TBDMS,isomer #2C=C(O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2002.0Standard non polar33892256
L-2-Amino-3-oxobutanoic acid,3TBDMS,isomer #2C=C(O[Si](C)(C)C(C)(C)C)[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1941.8Standard polar33892256
L-2-Amino-3-oxobutanoic acid,3TBDMS,isomer #3CC(=O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2075.7Semi standard non polar33892256
L-2-Amino-3-oxobutanoic acid,3TBDMS,isomer #3CC(=O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2034.0Standard non polar33892256
L-2-Amino-3-oxobutanoic acid,3TBDMS,isomer #3CC(=O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1878.3Standard polar33892256
L-2-Amino-3-oxobutanoic acid,3TBDMS,isomer #4CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2245.4Semi standard non polar33892256
L-2-Amino-3-oxobutanoic acid,3TBDMS,isomer #4CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2110.9Standard non polar33892256
L-2-Amino-3-oxobutanoic acid,3TBDMS,isomer #4CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1962.9Standard polar33892256
L-2-Amino-3-oxobutanoic acid,3TBDMS,isomer #5C=C(O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2149.1Semi standard non polar33892256
L-2-Amino-3-oxobutanoic acid,3TBDMS,isomer #5C=C(O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2075.7Standard non polar33892256
L-2-Amino-3-oxobutanoic acid,3TBDMS,isomer #5C=C(O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1968.6Standard polar33892256
L-2-Amino-3-oxobutanoic acid,4TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2413.2Semi standard non polar33892256
L-2-Amino-3-oxobutanoic acid,4TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2327.3Standard non polar33892256
L-2-Amino-3-oxobutanoic acid,4TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2021.3Standard polar33892256
L-2-Amino-3-oxobutanoic acid,4TBDMS,isomer #2C=C(O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2406.9Semi standard non polar33892256
L-2-Amino-3-oxobutanoic acid,4TBDMS,isomer #2C=C(O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2311.3Standard non polar33892256
L-2-Amino-3-oxobutanoic acid,4TBDMS,isomer #2C=C(O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2015.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - L-2-Amino-3-oxobutanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9000000000-22150e9e4fa3d34332032016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-2-Amino-3-oxobutanoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-006y-9300000000-b1976cb0fd0e419923c42017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-2-Amino-3-oxobutanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-3-oxobutanoic acid 10V, Positive-QTOFsplash10-0gi0-5900000000-1565f4db4a91c43d66972015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-3-oxobutanoic acid 20V, Positive-QTOFsplash10-0fk9-9200000000-1dcade0f25d1eaa7da382015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-3-oxobutanoic acid 40V, Positive-QTOFsplash10-0pb9-9100000000-ef438e90f9a367453dd62015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-3-oxobutanoic acid 10V, Negative-QTOFsplash10-014i-9800000000-e0bdda855b20afe7598c2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-3-oxobutanoic acid 20V, Negative-QTOFsplash10-00di-9200000000-95fb6afa14c1b9b751e72015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-3-oxobutanoic acid 40V, Negative-QTOFsplash10-00di-9000000000-210f3affcabb1713c4e32015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-3-oxobutanoic acid 10V, Positive-QTOFsplash10-00di-9000000000-b0afa4195d3cbff82f872021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-3-oxobutanoic acid 20V, Positive-QTOFsplash10-00di-9000000000-c542fb4af78140fc2eaa2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-3-oxobutanoic acid 40V, Positive-QTOFsplash10-0006-9000000000-5136afe8f7ab28631fe42021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-3-oxobutanoic acid 10V, Negative-QTOFsplash10-01b9-4900000000-cbd7caa68b545994551b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-3-oxobutanoic acid 20V, Negative-QTOFsplash10-00dj-9200000000-45cde5b7b6c52af1dee22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-3-oxobutanoic acid 40V, Negative-QTOFsplash10-0006-9000000000-1e9dea60f3fc6a6303f72021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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
  • Mitochondria
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB03915
Phenol Explorer Compound IDNot Available
FooDB IDFDB023915
KNApSAcK IDNot Available
Chemspider ID389046
KEGG Compound IDC03508
BioCyc IDAMINO-OXOBUT
BiGG ID41986
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440033
PDB IDAKB
ChEBI ID40673
Food Biomarker OntologyNot Available
VMH ID2AOBUT
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. 5-aminolevulinate synthase, nonspecific, mitochondrial
General function:
Involved in 5-aminolevulinate synthase activity
Specific function:
Not Available
Gene Name:
ALAS1
Uniprot ID:
P13196
Molecular weight:
70580.325
Enzyme Details
2. 2-amino-3-ketobutyrate coenzyme A ligase, mitochondrial
General function:
Involved in glycine C-acetyltransferase activity
Specific function:
Not Available
Gene Name:
GCAT
Uniprot ID:
O75600
Molecular weight:
47973.79
Reactions
Acetyl-CoA + Glycine → Coenzyme A + L-2-Amino-3-oxobutanoic aciddetails
Acetyl-CoA + Glycine → Coenzyme A + L-2-Amino-3-oxobutanoic aciddetails