Hmdb loader

Showing metabocard for 2-Amino-4-oxopentanoic acid (HMDB0244991)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:06:28 UTC
Update Date2021-09-26 22:53:08 UTC
HMDB IDHMDB0244991
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Amino-4-oxopentanoic acid
Description2-Amino-4-oxopentanoic acid belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review a significant number of articles have been published on 2-Amino-4-oxopentanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-amino-4-oxopentanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Amino-4-oxopentanoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244991 (2-Amino-4-oxopentanoic acid)


  Mrv1652309112100062D          

  9  8  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0244991 (2-Amino-4-oxopentanoic acid)

HMDB0244991
     RDKit          3D
2-Amino-4-oxopentanoic acid
 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.5887   -0.8114   -0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782   -0.7921   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232   -1.8227    0.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459    0.4997    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908    0.4259    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959    1.8150    0.7300 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900   -0.1800   -0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695    0.5291   -1.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7276   -1.5018   -0.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029   -0.1523    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961   -1.8258   -0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6352   -0.5081   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905    1.0646    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317    1.1458   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259   -0.0909    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535    1.9066    1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722    2.3606   -0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670   -2.0624   -0.7017 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
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  9 18  1  0
M  END
Download

3D SDF for HMDB0244991 (2-Amino-4-oxopentanoic acid)


  Mrv1652309112100062D          

  9  8  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244991

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)CC(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)

> <INCHI_KEY>
QUCHWTCTBHQQDU-UHFFFAOYSA-N

> <FORMULA>
C5H9NO3

> <MOLECULAR_WEIGHT>
131.131

> <EXACT_MASS>
131.058243154

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.464943441709568

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-oxopentanoic acid

> <ALOGPS_LOGP>
-2.70

> <JCHEM_LOGP>
-3.1529416427057093

> <ALOGPS_LOGS>
0.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.681025656060925

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1132483123042833

> <JCHEM_PKA_STRONGEST_BASIC>
8.976039550297013

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
30.083800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0244991 (2-Amino-4-oxopentanoic acid)

HMDB0244991
     RDKit          3D
2-Amino-4-oxopentanoic acid
 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.5887   -0.8114   -0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782   -0.7921   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232   -1.8227    0.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459    0.4997    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908    0.4259    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959    1.8150    0.7300 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900   -0.1800   -0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695    0.5291   -1.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7276   -1.5018   -0.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029   -0.1523    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961   -1.8258   -0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6352   -0.5081   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905    1.0646    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317    1.1458   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259   -0.0909    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535    1.9066    1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722    2.3606   -0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670   -2.0624   -0.7017 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
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  9 18  1  0
M  END
Download

PDB for HMDB0244991 (2-Amino-4-oxopentanoic acid)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.976   3.644   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  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       3.644   3.644   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
Download

3D PDB for HMDB0244991 (2-Amino-4-oxopentanoic acid)

COMPND    HMDB0244991
HETATM    1  C1  UNL     1      -2.589  -0.811  -0.665  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.178  -0.792  -0.140  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.623  -1.823   0.072  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.546   0.500   0.090  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.891   0.426   0.542  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.296   1.815   0.730  1.00  0.00           N  
HETATM    7  C5  UNL     1       1.790  -0.180  -0.493  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.669   0.529  -1.078  1.00  0.00           O  
HETATM    9  O3  UNL     1       1.728  -1.502  -0.867  1.00  0.00           O  
HETATM   10  H1  UNL     1      -3.203  -0.152   0.006  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.996  -1.826  -0.553  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.635  -0.508  -1.720  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.091   1.065   0.899  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.532   1.146  -0.824  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.026  -0.091   1.484  1.00  0.00           H  
HETATM   16  H7  UNL     1       2.153   1.907   1.289  1.00  0.00           H  
HETATM   17  H8  UNL     1       1.272   2.361  -0.147  1.00  0.00           H  
HETATM   18  H9  UNL     1       2.567  -2.062  -0.702  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    4
CONECT    4    5   13   14
CONECT    5    6    7   15
CONECT    6   16   17
CONECT    7    8    8    9
CONECT    9   18
END
Download

SMILES for HMDB0244991 (2-Amino-4-oxopentanoic acid)

CC(=O)CC(N)C(O)=O
Download

INCHI for HMDB0244991 (2-Amino-4-oxopentanoic acid)

InChI=1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Amino-4-oxopentanoateChEBI
Chemical FormulaC5H9NO3
Average Molecular Weight131.131
Monoisotopic Molecular Weight131.058243154
IUPAC Name2-amino-4-oxopentanoic acid
Traditional Name2-amino-4-oxopentanoic acid
CAS Registry NumberNot Available
SMILES
CC(=O)CC(N)C(O)=O
InChI Identifier
InChI=1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)
InChI KeyQUCHWTCTBHQQDU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Gamma-keto acid
  • Short-chain keto acid
  • Beta-aminoketone
  • Keto acid
  • Amino acid
  • Ketone
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organonitrogen compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Amine
  • Organooxygen compound
  • Primary amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2.7ALOGPS
logP-3.2ChemAxon
logS0.12ALOGPS
pKa (Strongest Acidic)2.11ChemAxon
pKa (Strongest Basic)8.98ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity30.08 m³·mol⁻¹ChemAxon
Polarizability12.46 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+126.91130932474
DeepCCS[M-H]-124.06330932474
DeepCCS[M-2H]-160.61130932474
DeepCCS[M+Na]+135.49330932474
AllCCS[M+H]+131.132859911
AllCCS[M+H-H2O]+126.932859911
AllCCS[M+NH4]+134.932859911
AllCCS[M+Na]+136.032859911
AllCCS[M-H]-124.732859911
AllCCS[M+Na-2H]-127.432859911
AllCCS[M+HCOO]-130.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Amino-4-oxopentanoic acidCC(=O)CC(N)C(O)=O2209.3Standard polar33892256
2-Amino-4-oxopentanoic acidCC(=O)CC(N)C(O)=O1075.7Standard non polar33892256
2-Amino-4-oxopentanoic acidCC(=O)CC(N)C(O)=O1439.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Amino-4-oxopentanoic acid,2TMS,isomer #1CC(=CC(N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1419.3Semi standard non polar33892256
2-Amino-4-oxopentanoic acid,2TMS,isomer #1CC(=CC(N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1439.8Standard non polar33892256
2-Amino-4-oxopentanoic acid,2TMS,isomer #1CC(=CC(N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1882.9Standard polar33892256
2-Amino-4-oxopentanoic acid,2TMS,isomer #2C=C(CC(N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1387.4Semi standard non polar33892256
2-Amino-4-oxopentanoic acid,2TMS,isomer #2C=C(CC(N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1485.3Standard non polar33892256
2-Amino-4-oxopentanoic acid,2TMS,isomer #2C=C(CC(N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1885.0Standard polar33892256
2-Amino-4-oxopentanoic acid,2TMS,isomer #3CC(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1397.4Semi standard non polar33892256
2-Amino-4-oxopentanoic acid,2TMS,isomer #3CC(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1386.5Standard non polar33892256
2-Amino-4-oxopentanoic acid,2TMS,isomer #3CC(=O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1599.1Standard polar33892256
2-Amino-4-oxopentanoic acid,2TMS,isomer #4CC(=CC(N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C1517.5Semi standard non polar33892256
2-Amino-4-oxopentanoic acid,2TMS,isomer #4CC(=CC(N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C1457.6Standard non polar33892256
2-Amino-4-oxopentanoic acid,2TMS,isomer #4CC(=CC(N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C1876.8Standard polar33892256
2-Amino-4-oxopentanoic acid,2TMS,isomer #5C=C(CC(N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C1490.3Semi standard non polar33892256
2-Amino-4-oxopentanoic acid,2TMS,isomer #5C=C(CC(N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C1505.5Standard non polar33892256
2-Amino-4-oxopentanoic acid,2TMS,isomer #5C=C(CC(N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C1874.9Standard polar33892256
2-Amino-4-oxopentanoic acid,2TMS,isomer #6CC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1555.9Semi standard non polar33892256
2-Amino-4-oxopentanoic acid,2TMS,isomer #6CC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1463.1Standard non polar33892256
2-Amino-4-oxopentanoic acid,2TMS,isomer #6CC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1804.1Standard polar33892256
2-Amino-4-oxopentanoic acid,3TMS,isomer #1CC(=CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1544.5Semi standard non polar33892256
2-Amino-4-oxopentanoic acid,3TMS,isomer #1CC(=CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1529.9Standard non polar33892256
2-Amino-4-oxopentanoic acid,3TMS,isomer #1CC(=CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1574.8Standard polar33892256
2-Amino-4-oxopentanoic acid,3TMS,isomer #2C=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1493.1Semi standard non polar33892256
2-Amino-4-oxopentanoic acid,3TMS,isomer #2C=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1564.8Standard non polar33892256
2-Amino-4-oxopentanoic acid,3TMS,isomer #2C=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1589.4Standard polar33892256
2-Amino-4-oxopentanoic acid,3TMS,isomer #3CC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1590.2Semi standard non polar33892256
2-Amino-4-oxopentanoic acid,3TMS,isomer #3CC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1485.0Standard non polar33892256
2-Amino-4-oxopentanoic acid,3TMS,isomer #3CC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1590.8Standard polar33892256
2-Amino-4-oxopentanoic acid,3TMS,isomer #4CC(=CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1742.9Semi standard non polar33892256
2-Amino-4-oxopentanoic acid,3TMS,isomer #4CC(=CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1583.8Standard non polar33892256
2-Amino-4-oxopentanoic acid,3TMS,isomer #4CC(=CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1794.3Standard polar33892256
2-Amino-4-oxopentanoic acid,3TMS,isomer #5C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1676.3Semi standard non polar33892256
2-Amino-4-oxopentanoic acid,3TMS,isomer #5C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1651.5Standard non polar33892256
2-Amino-4-oxopentanoic acid,3TMS,isomer #5C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1773.9Standard polar33892256
2-Amino-4-oxopentanoic acid,4TMS,isomer #1CC(=CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1731.8Semi standard non polar33892256
2-Amino-4-oxopentanoic acid,4TMS,isomer #1CC(=CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1647.3Standard non polar33892256
2-Amino-4-oxopentanoic acid,4TMS,isomer #1CC(=CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1571.9Standard polar33892256
2-Amino-4-oxopentanoic acid,4TMS,isomer #2C=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1701.8Semi standard non polar33892256
2-Amino-4-oxopentanoic acid,4TMS,isomer #2C=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1672.7Standard non polar33892256
2-Amino-4-oxopentanoic acid,4TMS,isomer #2C=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1589.3Standard polar33892256
2-Amino-4-oxopentanoic acid,2TBDMS,isomer #1CC(=CC(N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1880.1Semi standard non polar33892256
2-Amino-4-oxopentanoic acid,2TBDMS,isomer #1CC(=CC(N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1872.8Standard non polar33892256
2-Amino-4-oxopentanoic acid,2TBDMS,isomer #1CC(=CC(N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2043.0Standard polar33892256
2-Amino-4-oxopentanoic acid,2TBDMS,isomer #2C=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1820.2Semi standard non polar33892256
2-Amino-4-oxopentanoic acid,2TBDMS,isomer #2C=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1910.9Standard non polar33892256
2-Amino-4-oxopentanoic acid,2TBDMS,isomer #2C=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2050.7Standard polar33892256
2-Amino-4-oxopentanoic acid,2TBDMS,isomer #3CC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1829.2Semi standard non polar33892256
2-Amino-4-oxopentanoic acid,2TBDMS,isomer #3CC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1796.3Standard non polar33892256
2-Amino-4-oxopentanoic acid,2TBDMS,isomer #3CC(=O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1866.9Standard polar33892256
2-Amino-4-oxopentanoic acid,2TBDMS,isomer #4CC(=CC(N[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C2014.6Semi standard non polar33892256
2-Amino-4-oxopentanoic acid,2TBDMS,isomer #4CC(=CC(N[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C1892.5Standard non polar33892256
2-Amino-4-oxopentanoic acid,2TBDMS,isomer #4CC(=CC(N[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C2060.2Standard polar33892256
2-Amino-4-oxopentanoic acid,2TBDMS,isomer #5C=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C1923.6Semi standard non polar33892256
2-Amino-4-oxopentanoic acid,2TBDMS,isomer #5C=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C1893.0Standard non polar33892256
2-Amino-4-oxopentanoic acid,2TBDMS,isomer #5C=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C2059.9Standard polar33892256
2-Amino-4-oxopentanoic acid,2TBDMS,isomer #6CC(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1984.8Semi standard non polar33892256
2-Amino-4-oxopentanoic acid,2TBDMS,isomer #6CC(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1860.7Standard non polar33892256
2-Amino-4-oxopentanoic acid,2TBDMS,isomer #6CC(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1972.7Standard polar33892256
2-Amino-4-oxopentanoic acid,3TBDMS,isomer #1CC(=CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2172.2Semi standard non polar33892256
2-Amino-4-oxopentanoic acid,3TBDMS,isomer #1CC(=CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2138.0Standard non polar33892256
2-Amino-4-oxopentanoic acid,3TBDMS,isomer #1CC(=CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2000.1Standard polar33892256
2-Amino-4-oxopentanoic acid,3TBDMS,isomer #2C=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2126.0Semi standard non polar33892256
2-Amino-4-oxopentanoic acid,3TBDMS,isomer #2C=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2131.7Standard non polar33892256
2-Amino-4-oxopentanoic acid,3TBDMS,isomer #2C=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2018.7Standard polar33892256
2-Amino-4-oxopentanoic acid,3TBDMS,isomer #3CC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2220.4Semi standard non polar33892256
2-Amino-4-oxopentanoic acid,3TBDMS,isomer #3CC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2114.3Standard non polar33892256
2-Amino-4-oxopentanoic acid,3TBDMS,isomer #3CC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1972.7Standard polar33892256
2-Amino-4-oxopentanoic acid,3TBDMS,isomer #4CC(=CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2349.3Semi standard non polar33892256
2-Amino-4-oxopentanoic acid,3TBDMS,isomer #4CC(=CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2223.2Standard non polar33892256
2-Amino-4-oxopentanoic acid,3TBDMS,isomer #4CC(=CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2111.5Standard polar33892256
2-Amino-4-oxopentanoic acid,3TBDMS,isomer #5C=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2291.4Semi standard non polar33892256
2-Amino-4-oxopentanoic acid,3TBDMS,isomer #5C=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2195.1Standard non polar33892256
2-Amino-4-oxopentanoic acid,3TBDMS,isomer #5C=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2092.9Standard polar33892256
2-Amino-4-oxopentanoic acid,4TBDMS,isomer #1CC(=CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2572.0Semi standard non polar33892256
2-Amino-4-oxopentanoic acid,4TBDMS,isomer #1CC(=CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2423.3Standard non polar33892256
2-Amino-4-oxopentanoic acid,4TBDMS,isomer #1CC(=CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2065.3Standard polar33892256
2-Amino-4-oxopentanoic acid,4TBDMS,isomer #2C=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2534.9Semi standard non polar33892256
2-Amino-4-oxopentanoic acid,4TBDMS,isomer #2C=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2413.2Standard non polar33892256
2-Amino-4-oxopentanoic acid,4TBDMS,isomer #2C=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2097.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-oxopentanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-b76dfb27f6d55e43ca5b2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-oxopentanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-oxopentanoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-oxopentanoic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-oxopentanoic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-oxopentanoic acid GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-oxopentanoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-oxopentanoic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-oxopentanoic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Amino-4-oxopentanoic acid GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-oxopentanoic acid 10V, Positive-QTOFsplash10-000i-9000000000-ca19d43ca8877a57e66c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-oxopentanoic acid 20V, Positive-QTOFsplash10-006x-9000000000-63b82a5edd83f121bf712021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-oxopentanoic acid 40V, Positive-QTOFsplash10-0006-9000000000-3c5b63738bda12251e852021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-oxopentanoic acid 10V, Negative-QTOFsplash10-03e9-2900000000-954c608ed1f3d402812a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-oxopentanoic acid 20V, Negative-QTOFsplash10-0006-9200000000-53ed2cd6c657551600b02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Amino-4-oxopentanoic acid 40V, Negative-QTOFsplash10-006x-9000000000-85c0b15d760f6ed46bd42021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID410
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound423
PDB IDNot Available
ChEBI ID15914
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]