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Showing metabocard for 5-Amino-2-oxopentanoic acid (HMDB0006272)

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enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2007-05-22 20:51:34 UTC
Update Date2023-02-21 17:17:16 UTC
HMDB IDHMDB0006272
Secondary Accession Numbers
  • HMDB06272
Metabolite Identification
Common Name5-Amino-2-oxopentanoic acid
Description5-Amino-2-oxopentanoic acid, also known as 2-oxo-5-amino-pentanoate or alpha-keto-delta-aminopentanoate, 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. 5-Amino-2-oxopentanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 5-Amino-2-oxopentanoic acid exists in all living organisms, ranging from bacteria to humans. 5-amino-2-oxopentanoic acid can be biosynthesized from D-ornithine through the action of the enzyme D-amino-acid oxidase. The 2-oxo-5-amino derivative of valeric acid. In humans, 5-amino-2-oxopentanoic acid is involved in d-arginine and d-ornithine metabolism.
Structure
Data?1676999836
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006272 (5-Amino-2-oxopentanoic acid)


  Mrv0541 02231220352D          

  9  8  0  0  0  0            999 V2000
   18.3849   -4.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8138   -4.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0994   -2.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5271   -4.1527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9560   -4.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6705   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2416   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3849   -4.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0994   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for HMDB0006272 (5-Amino-2-oxopentanoic acid)

HMDB0006272
     RDKit          3D
5-Amino-2-oxopentanoic acid
 18 17  0  0  0  0  0  0  0  0999 V2000
   -3.0608    0.1754   -0.0289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6633    0.1139    0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8962   -0.7280   -0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329   -0.8432   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895    0.4290   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7607    1.5360   -0.4270 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702    0.3803    0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959   -0.6971    0.6059 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    1.5419    0.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3813   -0.7366   -0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794    0.8599   -0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795   -0.2982    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254    1.1653    0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406   -1.7534   -0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -0.3006   -1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819   -1.3207    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772   -1.5035   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6763    1.9796    1.2037 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  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  7  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
  4 16  1  0
  4 17  1  0
  9 18  1  0
M  END
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3D SDF for HMDB0006272 (5-Amino-2-oxopentanoic acid)


  Mrv0541 02231220352D          

  9  8  0  0  0  0            999 V2000
   18.3849   -4.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8138   -4.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0994   -2.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5271   -4.1527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9560   -4.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6705   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2416   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3849   -4.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0994   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006272

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9)

> <INCHI_KEY>
BWHGMFYTDQEALD-UHFFFAOYSA-N

> <FORMULA>
C5H9NO3

> <MOLECULAR_WEIGHT>
131.1299

> <EXACT_MASS>
131.058243159

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.590688695983491

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-2-oxopentanoic acid

> <ALOGPS_LOGP>
-2.46

> <JCHEM_LOGP>
-2.595682911607415

> <ALOGPS_LOGS>
-0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.74990300336155

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1122390128026995

> <JCHEM_PKA_STRONGEST_BASIC>
9.793079801179742

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
30.803799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino-2-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006272 (5-Amino-2-oxopentanoic acid)

HMDB0006272
     RDKit          3D
5-Amino-2-oxopentanoic acid
 18 17  0  0  0  0  0  0  0  0999 V2000
   -3.0608    0.1754   -0.0289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6633    0.1139    0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8962   -0.7280   -0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329   -0.8432   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895    0.4290   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7607    1.5360   -0.4270 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702    0.3803    0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959   -0.6971    0.6059 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    1.5419    0.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3813   -0.7366   -0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794    0.8599   -0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795   -0.2982    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254    1.1653    0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406   -1.7534   -0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -0.3006   -1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819   -1.3207    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772   -1.5035   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6763    1.9796    1.2037 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  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  7  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
  4 16  1  0
  4 17  1  0
  9 18  1  0
M  END
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PDB for HMDB0006272 (5-Amino-2-oxopentanoic 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      34.318  -9.292   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      36.986  -7.752   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      35.652  -5.442   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      28.984  -7.752   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      31.651  -7.752   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      32.985  -6.982   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.318  -6.982   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      34.318  -7.752   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      35.652  -6.982   0.000  0.00  0.00           C+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4    7                                                            
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    4    5                                                       
CONECT    8    1    6    9                                                  
CONECT    9    2    3    8                                                  
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0006272 (5-Amino-2-oxopentanoic acid)

COMPND    HMDB0006272
HETATM    1  N1  UNL     1      -3.061   0.175  -0.029  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.663   0.114   0.412  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.896  -0.728  -0.543  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.533  -0.843  -0.157  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.289   0.429  -0.115  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.761   1.536  -0.427  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.670   0.380   0.299  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.196  -0.697   0.606  1.00  0.00           O  
HETATM    9  O3  UNL     1       3.398   1.542   0.348  1.00  0.00           O  
HETATM   10  H1  UNL     1      -3.381  -0.737  -0.421  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.079   0.860  -0.826  1.00  0.00           H  
HETATM   12  H3  UNL     1      -1.580  -0.298   1.438  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.325   1.165   0.422  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.341  -1.753  -0.594  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.956  -0.301  -1.571  1.00  0.00           H  
HETATM   16  H7  UNL     1       0.682  -1.321   0.843  1.00  0.00           H  
HETATM   17  H8  UNL     1       1.077  -1.503  -0.890  1.00  0.00           H  
HETATM   18  H9  UNL     1       3.676   1.980   1.204  1.00  0.00           H  
CONECT    1    2   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5   16   17
CONECT    5    6    6    7
CONECT    7    8    8    9
CONECT    9   18
END
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SMILES for HMDB0006272 (5-Amino-2-oxopentanoic acid)

NCCCC(=O)C(O)=O
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INCHI for HMDB0006272 (5-Amino-2-oxopentanoic acid)

InChI=1S/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-oxo-5-Amino-pentanoateChEBI
2-oxo-5-AminopentanoateChEBI
2-oxo-5-AminovalerateChEBI
5-Amino-2-oxopentanoateChEBI
5-Amino-2-oxovaleric acidChEBI
alpha-Keto-delta-aminopentanoateChEBI
2-oxo-5-Amino-pentanoic acidGenerator
2-oxo-5-Aminopentanoic acidGenerator
2-oxo-5-Aminovaleric acidGenerator
5-Amino-2-oxovalerateGenerator
a-Keto-delta-aminopentanoateGenerator
a-Keto-delta-aminopentanoic acidGenerator
alpha-Keto-delta-aminopentanoic acidGenerator
Α-keto-δ-aminopentanoateGenerator
Α-keto-δ-aminopentanoic acidGenerator
a-Keto-δ-aminopentanoateHMDB
a-Keto-δ-aminopentanoic acidHMDB
Chemical FormulaC5H9NO3
Average Molecular Weight131.1299
Monoisotopic Molecular Weight131.058243159
IUPAC Name5-amino-2-oxopentanoic acid
Traditional Name5-amino-2-oxopentanoic acid
CAS Registry NumberNot Available
SMILES
NCCCC(=O)C(O)=O
InChI Identifier
InChI=1S/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9)
InChI KeyBWHGMFYTDQEALD-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
  • Short-chain keto acid
  • Alpha-keto acid
  • Gamma-aminoketone
  • Alpha-hydroxy ketone
  • Amino acid or derivatives
  • Amino acid
  • Ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organooxygen compound
  • Primary amine
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological roleIndustrial 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 Solubility56.1 g/LALOGPS
logP-2.5ALOGPS
logP-2.6ChemAxon
logS-0.37ALOGPS
pKa (Strongest Acidic)3.11ChemAxon
pKa (Strongest Basic)9.79ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity30.8 m³·mol⁻¹ChemAxon
Polarizability12.59 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]+128.19231661259
DarkChem[M-H]-124.29131661259
DeepCCS[M+H]+129.58630932474
DeepCCS[M-H]-126.78430932474
DeepCCS[M-2H]-163.11530932474
DeepCCS[M+Na]+137.8330932474
AllCCS[M+H]+130.232859911
AllCCS[M+H-H2O]+126.132859911
AllCCS[M+NH4]+134.132859911
AllCCS[M+Na]+135.232859911
AllCCS[M-H]-125.732859911
AllCCS[M+Na-2H]-128.332859911
AllCCS[M+HCOO]-131.332859911

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, 2022.1.34 minutes32390414
Predicted by Siyang on May 30, 20228.4831 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.72 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid317.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid468.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid292.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid59.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid181.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid53.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid247.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid227.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)792.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid556.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid36.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid623.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid182.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid193.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate749.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA502.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water325.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Amino-2-oxopentanoic acidNCCCC(=O)C(O)=O2057.9Standard polar33892256
5-Amino-2-oxopentanoic acidNCCCC(=O)C(O)=O1796.3Standard non polar33892256
5-Amino-2-oxopentanoic acidNCCCC(=O)C(O)=O1253.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Amino-2-oxopentanoic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C(=O)CCCN1324.8Semi standard non polar33892256
5-Amino-2-oxopentanoic acid,1TMS,isomer #2C[Si](C)(C)OC(=CCCN)C(=O)O1430.0Semi standard non polar33892256
5-Amino-2-oxopentanoic acid,1TMS,isomer #3C[Si](C)(C)NCCCC(=O)C(=O)O1451.8Semi standard non polar33892256
5-Amino-2-oxopentanoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(=CCCN)O[Si](C)(C)C1479.6Semi standard non polar33892256
5-Amino-2-oxopentanoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(=CCCN)O[Si](C)(C)C1483.8Standard non polar33892256
5-Amino-2-oxopentanoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(=CCCN)O[Si](C)(C)C2015.7Standard polar33892256
5-Amino-2-oxopentanoic acid,2TMS,isomer #2C[Si](C)(C)NCCCC(=O)C(=O)O[Si](C)(C)C1502.3Semi standard non polar33892256
5-Amino-2-oxopentanoic acid,2TMS,isomer #2C[Si](C)(C)NCCCC(=O)C(=O)O[Si](C)(C)C1562.2Standard non polar33892256
5-Amino-2-oxopentanoic acid,2TMS,isomer #2C[Si](C)(C)NCCCC(=O)C(=O)O[Si](C)(C)C1692.5Standard polar33892256
5-Amino-2-oxopentanoic acid,2TMS,isomer #3C[Si](C)(C)NCCC=C(O[Si](C)(C)C)C(=O)O1619.3Semi standard non polar33892256
5-Amino-2-oxopentanoic acid,2TMS,isomer #3C[Si](C)(C)NCCC=C(O[Si](C)(C)C)C(=O)O1679.7Standard non polar33892256
5-Amino-2-oxopentanoic acid,2TMS,isomer #3C[Si](C)(C)NCCC=C(O[Si](C)(C)C)C(=O)O1891.6Standard polar33892256
5-Amino-2-oxopentanoic acid,2TMS,isomer #4C[Si](C)(C)N(CCCC(=O)C(=O)O)[Si](C)(C)C1692.9Semi standard non polar33892256
5-Amino-2-oxopentanoic acid,2TMS,isomer #4C[Si](C)(C)N(CCCC(=O)C(=O)O)[Si](C)(C)C1610.3Standard non polar33892256
5-Amino-2-oxopentanoic acid,2TMS,isomer #4C[Si](C)(C)N(CCCC(=O)C(=O)O)[Si](C)(C)C1993.2Standard polar33892256
5-Amino-2-oxopentanoic acid,3TMS,isomer #1C[Si](C)(C)NCCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1630.9Semi standard non polar33892256
5-Amino-2-oxopentanoic acid,3TMS,isomer #1C[Si](C)(C)NCCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1658.8Standard non polar33892256
5-Amino-2-oxopentanoic acid,3TMS,isomer #1C[Si](C)(C)NCCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1646.2Standard polar33892256
5-Amino-2-oxopentanoic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C(=O)CCCN([Si](C)(C)C)[Si](C)(C)C1737.4Semi standard non polar33892256
5-Amino-2-oxopentanoic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C(=O)CCCN([Si](C)(C)C)[Si](C)(C)C1657.3Standard non polar33892256
5-Amino-2-oxopentanoic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C(=O)CCCN([Si](C)(C)C)[Si](C)(C)C1673.6Standard polar33892256
5-Amino-2-oxopentanoic acid,3TMS,isomer #3C[Si](C)(C)OC(=CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O1813.5Semi standard non polar33892256
5-Amino-2-oxopentanoic acid,3TMS,isomer #3C[Si](C)(C)OC(=CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O1779.6Standard non polar33892256
5-Amino-2-oxopentanoic acid,3TMS,isomer #3C[Si](C)(C)OC(=CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O1842.6Standard polar33892256
5-Amino-2-oxopentanoic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C(=CCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1786.2Semi standard non polar33892256
5-Amino-2-oxopentanoic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C(=CCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1750.2Standard non polar33892256
5-Amino-2-oxopentanoic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C(=CCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1623.7Standard polar33892256
5-Amino-2-oxopentanoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=O)CCCN1565.4Semi standard non polar33892256
5-Amino-2-oxopentanoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=CCCN)C(=O)O1674.3Semi standard non polar33892256
5-Amino-2-oxopentanoic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCCC(=O)C(=O)O1720.0Semi standard non polar33892256
5-Amino-2-oxopentanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=CCCN)O[Si](C)(C)C(C)(C)C1953.2Semi standard non polar33892256
5-Amino-2-oxopentanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=CCCN)O[Si](C)(C)C(C)(C)C1848.4Standard non polar33892256
5-Amino-2-oxopentanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=CCCN)O[Si](C)(C)C(C)(C)C2119.9Standard polar33892256
5-Amino-2-oxopentanoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C1979.2Semi standard non polar33892256
5-Amino-2-oxopentanoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C1931.7Standard non polar33892256
5-Amino-2-oxopentanoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C1940.5Standard polar33892256
5-Amino-2-oxopentanoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O2074.9Semi standard non polar33892256
5-Amino-2-oxopentanoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O2023.5Standard non polar33892256
5-Amino-2-oxopentanoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O2066.6Standard polar33892256
5-Amino-2-oxopentanoic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CCCC(=O)C(=O)O)[Si](C)(C)C(C)(C)C2142.2Semi standard non polar33892256
5-Amino-2-oxopentanoic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CCCC(=O)C(=O)O)[Si](C)(C)C(C)(C)C2015.9Standard non polar33892256
5-Amino-2-oxopentanoic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CCCC(=O)C(=O)O)[Si](C)(C)C(C)(C)C2092.5Standard polar33892256
5-Amino-2-oxopentanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2274.0Semi standard non polar33892256
5-Amino-2-oxopentanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2155.3Standard non polar33892256
5-Amino-2-oxopentanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2045.0Standard polar33892256
5-Amino-2-oxopentanoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2378.5Semi standard non polar33892256
5-Amino-2-oxopentanoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2253.2Standard non polar33892256
5-Amino-2-oxopentanoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2055.3Standard polar33892256
5-Amino-2-oxopentanoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2447.1Semi standard non polar33892256
5-Amino-2-oxopentanoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2309.0Standard non polar33892256
5-Amino-2-oxopentanoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2151.2Standard polar33892256
5-Amino-2-oxopentanoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2640.8Semi standard non polar33892256
5-Amino-2-oxopentanoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2420.8Standard non polar33892256
5-Amino-2-oxopentanoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(=CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2110.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Amino-2-oxopentanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-4f2ab9a8ceda96ab2b3d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Amino-2-oxopentanoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-0fk9-9600000000-ff46e8c1649cc828f7b02017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Amino-2-oxopentanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Amino-2-oxopentanoic 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 - 5-Amino-2-oxopentanoic acid 10V, Positive-QTOFsplash10-02u1-4900000000-e6f994d6e834039502b02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Amino-2-oxopentanoic acid 20V, Positive-QTOFsplash10-02td-9300000000-e8e8edb03b7aaff8ee8e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Amino-2-oxopentanoic acid 40V, Positive-QTOFsplash10-0006-9000000000-5b1e326206ccaec9c5d92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Amino-2-oxopentanoic acid 10V, Negative-QTOFsplash10-001i-3900000000-680079416681a6d569312017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Amino-2-oxopentanoic acid 20V, Negative-QTOFsplash10-01qi-9500000000-56702f30bf4675c2b75a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Amino-2-oxopentanoic acid 40V, Negative-QTOFsplash10-05nf-9000000000-7a44c7ada571fc80c95b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Amino-2-oxopentanoic acid 10V, Positive-QTOFsplash10-000i-9200000000-b31fe2b03dd6d43aaf762021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Amino-2-oxopentanoic acid 20V, Positive-QTOFsplash10-01bd-9000000000-ca1b69887ff2e7d07f6b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Amino-2-oxopentanoic acid 40V, Positive-QTOFsplash10-014i-9000000000-f6e5fdeca83cd716bca72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Amino-2-oxopentanoic acid 10V, Negative-QTOFsplash10-001i-0900000000-223ace0a9362994292ed2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Amino-2-oxopentanoic acid 20V, Negative-QTOFsplash10-001i-9200000000-72f5d31ad31e1076f60b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Amino-2-oxopentanoic acid 40V, Negative-QTOFsplash10-014i-9000000000-6915b5779a08500cd58e2021-09-22Wishart 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
  • Extracellular
  • Membrane
  • Peroxisome
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
    • Zerihun T. Dame, ...
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023870
KNApSAcK IDNot Available
Chemspider ID388519
KEGG Compound IDC01110
BioCyc ID5-AMINO-2-OXOPENTANOATE
BiGG ID36830
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound439402
PDB IDNot Available
ChEBI ID49268
Food Biomarker OntologyNot Available
VMH ID5A2OPNTN
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. 3-ketoacyl-CoA thiolase, mitochondrial
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Abolishes BNIP3-mediated apoptosis and mitochondrial damage.
Gene Name:
ACAA2
Uniprot ID:
P42765
Molecular weight:
41923.82
Enzyme Details
2. D-amino-acid oxidase
General function:
Involved in D-amino-acid oxidase activity
Specific function:
Regulates the level of the neuromodulator D-serine in the brain. Has high activity towards D-DOPA and contributes to dopamine synthesis. Could act as a detoxifying agent which removes D-amino acids accumulated during aging. Acts on a variety of D-amino acids with a preference for those having small hydrophobic side chains followed by those bearing polar, aromatic, and basic groups. Does not act on acidic amino acids.
Gene Name:
DAO
Uniprot ID:
P14920
Molecular weight:
39473.75
Reactions
D-Ornithine + Water + Oxygen → 5-Amino-2-oxopentanoic acid + Ammonia + Hydrogen peroxidedetails