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Showing metabocard for 2-Oxosuccinamate (HMDB0060350)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-17 00:55:38 UTC
Update Date2023-02-21 17:29:54 UTC
HMDB IDHMDB0060350
Secondary Accession Numbers
  • HMDB60350
Metabolite Identification
Common Name2-Oxosuccinamate
Description2-Oxosuccinamate, also known as oxaloacetamid or g-aminooxaloacetate, belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms. 2-Oxosuccinamate is a very strong basic compound (based on its pKa).
Structure
Data?1677000594
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060350 (2-Oxosuccinamate)


  Mrv0541 05161317552D          

  9  8  0  0  0  0            999 V2000
    1.5395    0.4125    0.0000 C   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
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  2  0  0  0  0
M  END
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3D MOL for HMDB0060350 (2-Oxosuccinamate)

HMDB0060350
     RDKit          3D
2-Oxosuccinamate
 14 13  0  0  0  0  0  0  0  0999 V2000
   -1.9280    1.3221    0.3557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3418    0.2980   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881    0.0401   -1.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302   -0.5922    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -0.6378    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183   -1.4812    0.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683    0.2230   -0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8766    1.0930   -1.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065    0.1404   -0.8907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092    1.9619   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951   -0.6700   -1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929   -1.6661    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562   -0.3515    1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669    0.3204   -0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  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
  3 11  1  0
  4 12  1  0
  4 13  1  0
  9 14  1  0
M  END
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3D SDF for HMDB0060350 (2-Oxosuccinamate)


  Mrv0541 05161317552D          

  9  8  0  0  0  0            999 V2000
    1.5395    0.4125    0.0000 C   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
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060350

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H5NO4/c5-3(7)1-2(6)4(8)9/h1H2,(H2,5,7)(H,8,9)

> <INCHI_KEY>
ONGPAWNLFDCRJE-UHFFFAOYSA-N

> <FORMULA>
C4H5NO4

> <MOLECULAR_WEIGHT>
131.0868

> <EXACT_MASS>
131.021857653

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
10.524415382382099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(C-hydroxycarbonimidoyl)-2-oxopropanoic acid

> <ALOGPS_LOGP>
-1.26

> <JCHEM_LOGP>
-2.6570018988778004

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.802877393564222

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4805393998090324

> <JCHEM_PKA_STRONGEST_BASIC>
7.294690176658952

> <JCHEM_POLAR_SURFACE_AREA>
98.45000000000002

> <JCHEM_REFRACTIVITY>
37.092600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxaloacetamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0060350 (2-Oxosuccinamate)

HMDB0060350
     RDKit          3D
2-Oxosuccinamate
 14 13  0  0  0  0  0  0  0  0999 V2000
   -1.9280    1.3221    0.3557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3418    0.2980   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881    0.0401   -1.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302   -0.5922    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -0.6378    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183   -1.4812    0.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683    0.2230   -0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8766    1.0930   -1.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065    0.1404   -0.8907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092    1.9619   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951   -0.6700   -1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929   -1.6661    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562   -0.3515    1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669    0.3204   -0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  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
  3 11  1  0
  4 12  1  0
  4 13  1  0
  9 14  1  0
M  END
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PDB for HMDB0060350 (2-Oxosuccinamate)

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       5.541   0.770   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.207  -1.540   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.127   0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.206   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4    6                                                  
CONECT    3    1    5    7                                                  
CONECT    4    2    8    9                                                  
CONECT    5    3                                                            
CONECT    6    2                                                            
CONECT    7    3                                                            
CONECT    8    4                                                            
CONECT    9    4                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0060350 (2-Oxosuccinamate)

COMPND    HMDB0060350
HETATM    1  N1  UNL     1      -1.928   1.322   0.356  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.342   0.298  -0.140  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.488   0.040  -1.487  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.530  -0.592   0.685  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.905  -0.638   0.361  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.618  -1.481   0.961  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.568   0.223  -0.605  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.877   1.093  -1.214  1.00  0.00           O  
HETATM    9  O4  UNL     1       2.907   0.140  -0.891  1.00  0.00           O  
HETATM   10  H1  UNL     1      -2.509   1.962  -0.228  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.195  -0.670  -1.727  1.00  0.00           H  
HETATM   12  H3  UNL     1      -0.893  -1.666   0.640  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.656  -0.352   1.786  1.00  0.00           H  
HETATM   14  H5  UNL     1       3.667   0.320  -0.253  1.00  0.00           H  
CONECT    1    2    2   10
CONECT    2    3    4
CONECT    3   11
CONECT    4    5   12   13
CONECT    5    6    6    7
CONECT    7    8    8    9
CONECT    9   14
END
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SMILES for HMDB0060350 (2-Oxosuccinamate)

OC(=N)CC(=O)C(O)=O
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INCHI for HMDB0060350 (2-Oxosuccinamate)

InChI=1S/C4H5NO4/c5-3(7)1-2(6)4(8)9/h1H2,(H2,5,7)(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
gamma-AminooxaloacetateChEBI
OxaloacetamidChEBI
2-Oxosuccinamic acidKegg
OxaloacetamideKegg
g-AminooxaloacetateGenerator
g-Aminooxaloacetic acidGenerator
gamma-Aminooxaloacetic acidGenerator
Γ-aminooxaloacetateGenerator
Γ-aminooxaloacetic acidGenerator
2-OxosuccinamateChEBI
Chemical FormulaC4H5NO4
Average Molecular Weight131.0868
Monoisotopic Molecular Weight131.021857653
IUPAC Name3-(C-hydroxycarbonimidoyl)-2-oxopropanoic acid
Traditional Nameoxaloacetamide
CAS Registry NumberNot Available
SMILES
OC(=N)CC(=O)C(O)=O
InChI Identifier
InChI=1S/C4H5NO4/c5-3(7)1-2(6)4(8)9/h1H2,(H2,5,7)(H,8,9)
InChI KeyONGPAWNLFDCRJE-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
  • Fatty amide
  • Fatty acyl
  • 1,3-dicarbonyl compound
  • Alpha-hydroxy ketone
  • Carboxamide group
  • Ketone
  • Primary carboxylic acid amide
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
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
Water Solubility5.02 g/LALOGPS
logP-1.3ALOGPS
logP-2.7ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)2.48ChemAxon
pKa (Strongest Basic)7.29ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area98.45 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity37.09 m³·mol⁻¹ChemAxon
Polarizability10.52 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]+127.66231661259
DarkChem[M-H]-120.36131661259
DeepCCS[M+H]+125.25530932474
DeepCCS[M-H]-122.1430932474
DeepCCS[M-2H]-159.01230932474
DeepCCS[M+Na]+133.91830932474
AllCCS[M+H]+130.032859911
AllCCS[M+H-H2O]+125.932859911
AllCCS[M+NH4]+133.932859911
AllCCS[M+Na]+135.032859911
AllCCS[M-H]-121.732859911
AllCCS[M+Na-2H]-124.332859911
AllCCS[M+HCOO]-127.232859911

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, 2022.1.32 minutes32390414
Predicted by Siyang on May 30, 20229.1137 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.02 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid780.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid348.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid57.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid229.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid73.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid266.4 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 Acid256.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)523.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid592.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid59.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid727.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid213.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid265.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate683.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA305.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water333.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-OxosuccinamateOC(=N)CC(=O)C(O)=O2269.9Standard polar33892256
2-OxosuccinamateOC(=N)CC(=O)C(O)=O1714.0Standard non polar33892256
2-OxosuccinamateOC(=N)CC(=O)C(O)=O1476.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Oxosuccinamate,1TMS,isomer #1C[Si](C)(C)OC(=N)CC(=O)C(=O)O1470.4Semi standard non polar33892256
2-Oxosuccinamate,1TMS,isomer #2C[Si](C)(C)OC(=O)C(=O)CC(=N)O1430.5Semi standard non polar33892256
2-Oxosuccinamate,1TMS,isomer #3C[Si](C)(C)OC(=CC(=N)O)C(=O)O1604.3Semi standard non polar33892256
2-Oxosuccinamate,1TMS,isomer #4C[Si](C)(C)N=C(O)CC(=O)C(=O)O1478.4Semi standard non polar33892256
2-Oxosuccinamate,2TMS,isomer #1C[Si](C)(C)OC(=N)CC(=O)C(=O)O[Si](C)(C)C1506.8Semi standard non polar33892256
2-Oxosuccinamate,2TMS,isomer #2C[Si](C)(C)OC(=N)C=C(O[Si](C)(C)C)C(=O)O1655.8Semi standard non polar33892256
2-Oxosuccinamate,2TMS,isomer #3C[Si](C)(C)N=C(CC(=O)C(=O)O)O[Si](C)(C)C1524.7Semi standard non polar33892256
2-Oxosuccinamate,2TMS,isomer #4C[Si](C)(C)OC(=O)C(=CC(=N)O)O[Si](C)(C)C1599.1Semi standard non polar33892256
2-Oxosuccinamate,2TMS,isomer #5C[Si](C)(C)N=C(O)CC(=O)C(=O)O[Si](C)(C)C1551.8Semi standard non polar33892256
2-Oxosuccinamate,2TMS,isomer #6C[Si](C)(C)N=C(O)C=C(O[Si](C)(C)C)C(=O)O1675.0Semi standard non polar33892256
2-Oxosuccinamate,3TMS,isomer #1C[Si](C)(C)OC(=N)C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1648.3Semi standard non polar33892256
2-Oxosuccinamate,3TMS,isomer #1C[Si](C)(C)OC(=N)C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1559.4Standard non polar33892256
2-Oxosuccinamate,3TMS,isomer #1C[Si](C)(C)OC(=N)C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1842.6Standard polar33892256
2-Oxosuccinamate,3TMS,isomer #2C[Si](C)(C)N=C(CC(=O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1587.2Semi standard non polar33892256
2-Oxosuccinamate,3TMS,isomer #2C[Si](C)(C)N=C(CC(=O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1526.2Standard non polar33892256
2-Oxosuccinamate,3TMS,isomer #2C[Si](C)(C)N=C(CC(=O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1736.0Standard polar33892256
2-Oxosuccinamate,3TMS,isomer #3C[Si](C)(C)N=C(C=C(O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C1677.7Semi standard non polar33892256
2-Oxosuccinamate,3TMS,isomer #3C[Si](C)(C)N=C(C=C(O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C1642.4Standard non polar33892256
2-Oxosuccinamate,3TMS,isomer #3C[Si](C)(C)N=C(C=C(O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C1875.2Standard polar33892256
2-Oxosuccinamate,3TMS,isomer #4C[Si](C)(C)N=C(O)C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1699.2Semi standard non polar33892256
2-Oxosuccinamate,3TMS,isomer #4C[Si](C)(C)N=C(O)C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1499.2Standard non polar33892256
2-Oxosuccinamate,3TMS,isomer #4C[Si](C)(C)N=C(O)C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1971.0Standard polar33892256
2-Oxosuccinamate,4TMS,isomer #1C[Si](C)(C)N=C(C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1668.2Semi standard non polar33892256
2-Oxosuccinamate,4TMS,isomer #1C[Si](C)(C)N=C(C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1575.6Standard non polar33892256
2-Oxosuccinamate,4TMS,isomer #1C[Si](C)(C)N=C(C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1684.5Standard polar33892256
2-Oxosuccinamate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=N)CC(=O)C(=O)O1726.4Semi standard non polar33892256
2-Oxosuccinamate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(=O)CC(=N)O1671.7Semi standard non polar33892256
2-Oxosuccinamate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=CC(=N)O)C(=O)O1815.6Semi standard non polar33892256
2-Oxosuccinamate,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(O)CC(=O)C(=O)O1694.4Semi standard non polar33892256
2-Oxosuccinamate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=N)CC(=O)C(=O)O[Si](C)(C)C(C)(C)C1976.2Semi standard non polar33892256
2-Oxosuccinamate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=N)C=C(O[Si](C)(C)C(C)(C)C)C(=O)O2100.3Semi standard non polar33892256
2-Oxosuccinamate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(CC(=O)C(=O)O)O[Si](C)(C)C(C)(C)C1987.9Semi standard non polar33892256
2-Oxosuccinamate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(=CC(=N)O)O[Si](C)(C)C(C)(C)C2043.5Semi standard non polar33892256
2-Oxosuccinamate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(O)CC(=O)C(=O)O[Si](C)(C)C(C)(C)C1935.4Semi standard non polar33892256
2-Oxosuccinamate,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(=O)O2058.3Semi standard non polar33892256
2-Oxosuccinamate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=N)C=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2307.8Semi standard non polar33892256
2-Oxosuccinamate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=N)C=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2137.1Standard non polar33892256
2-Oxosuccinamate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=N)C=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2178.1Standard polar33892256
2-Oxosuccinamate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(CC(=O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2195.7Semi standard non polar33892256
2-Oxosuccinamate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(CC(=O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2116.2Standard non polar33892256
2-Oxosuccinamate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(CC(=O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2119.2Standard polar33892256
2-Oxosuccinamate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(C=C(O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C2291.1Semi standard non polar33892256
2-Oxosuccinamate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(C=C(O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C2123.5Standard non polar33892256
2-Oxosuccinamate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(C=C(O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C2193.4Standard polar33892256
2-Oxosuccinamate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2263.5Semi standard non polar33892256
2-Oxosuccinamate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1975.1Standard non polar33892256
2-Oxosuccinamate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2256.8Standard polar33892256
2-Oxosuccinamate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(C=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2484.7Semi standard non polar33892256
2-Oxosuccinamate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(C=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2185.1Standard non polar33892256
2-Oxosuccinamate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(C=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2178.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Oxosuccinamate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-9ce974baf8e70668cf062017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Oxosuccinamate GC-MS (2 TMS) - 70eV, Positivesplash10-00y1-9730000000-ab7a594ee62e59cf3a462017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Oxosuccinamate 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 - 2-Oxosuccinamate 10V, Positive-QTOFsplash10-03ea-3900000000-3dd58e8e7fbb4ae8a8fb2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxosuccinamate 20V, Positive-QTOFsplash10-0292-9300000000-8b36cb05cceb20ae9cef2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxosuccinamate 40V, Positive-QTOFsplash10-00dl-9000000000-1241f6f1ac52969b73a22017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxosuccinamate 10V, Negative-QTOFsplash10-001i-4900000000-4dd6b09f88bc628245982017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxosuccinamate 20V, Negative-QTOFsplash10-053l-9100000000-5d63a6676a10480e36bb2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxosuccinamate 40V, Negative-QTOFsplash10-0006-9000000000-12f74cb72cbaa5718e5e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxosuccinamate 10V, Positive-QTOFsplash10-0006-9100000000-1b5e287aa0c73ac344eb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxosuccinamate 20V, Positive-QTOFsplash10-0006-9000000000-5fe1d2c0560701e175aa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxosuccinamate 40V, Positive-QTOFsplash10-0006-9000000000-76b1695138855ac9d8b82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxosuccinamate 10V, Negative-QTOFsplash10-001r-8900000000-3ac1cd131adf2d9907bd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxosuccinamate 20V, Negative-QTOFsplash10-0006-9000000000-a2d69ea53cbdbf62bbd52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxosuccinamate 40V, Negative-QTOFsplash10-0006-9000000000-42a271168417cb55bad32021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC02362
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound439716
PDB IDNot Available
ChEBI ID16327
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. Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

Enzyme Details
1. Omega-amidase NIT2
General function:
Not Available
Specific function:
Has a omega-amidase activity. The role of omega-amidase is to remove potentially toxic intermediates by converting alpha-ketoglutaramate and alpha-ketosuccinamate to biologically useful alpha-ketoglutarate and oxaloacetate, respectively. Overexpression decreases the colony-forming capacity of cultured cells by arresting cells in the G2 phase of the cell cycle.
Gene Name:
NIT2
Uniprot ID:
Q9NQR4
Molecular weight:
30607.645
Reactions
2-Oxosuccinamate + Water → Oxalacetic acid + Ammoniadetails