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Showing metabocard for Pyruvatoxime (HMDB0002455)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-05-22 14:17:53 UTC
Update Date2023-02-21 17:16:24 UTC
HMDB IDHMDB0002455
Secondary Accession Numbers
  • HMDB02455
Metabolite Identification
Common NamePyruvatoxime
DescriptionSynthetic dimer was found to react rapidly with pyruvate to form the expected oxime. 1H NMR spectrum of the purified oxime is superimposable with that arising when the dimer and pyruvate are mixed and the spectrum taken immediately thereafter. Then the mass spectrum of the reaction product of cycloserine dimer and methylpyruvate is totally consistent with the formation of a stable oxime derivative. Furthermore, when cycloserine is incubated with pyruvate the oxime derived from the dimer is found.(PMID: 2495795 ).
Structure
Data?1676999784
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002455 (Pyruvatoxime)


  Mrv1652305271900282D          

  7  6  0  0  0  0            999 V2000
   18.7655  -10.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6234  -10.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9090   -8.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4800   -9.6895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1945  -10.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9090   -9.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1945  -10.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0002455 (Pyruvatoxime)

HMDB0002455
     RDKit          3D
Pyruvatoxime
 12 11  0  0  0  0  0  0  0  0999 V2000
   -0.6410    1.3181    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1193    0.0529   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486   -1.0196   -0.2835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121   -1.0566   -0.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5651   -0.0121    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013    1.0655    0.3436 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837   -1.1878   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523    1.3225   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1089    1.3220    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223    2.2158   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989   -1.9139   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9145   -2.1068    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  4 11  1  0
  7 12  1  0
M  END
Download

3D SDF for HMDB0002455 (Pyruvatoxime)


  Mrv1652305271900282D          

  7  6  0  0  0  0            999 V2000
   18.7655  -10.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6234  -10.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9090   -8.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4800   -9.6895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1945  -10.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9090   -9.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1945  -10.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002455

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(=N/O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO3/c1-2(4-7)3(5)6/h7H,1H3,(H,5,6)/b4-2+

> <INCHI_KEY>
MVGBKLTYYAYYGY-DUXPYHPUSA-N

> <FORMULA>
C3H5NO3

> <MOLECULAR_WEIGHT>
103.0767

> <EXACT_MASS>
103.026943031

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.712947174361348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-(hydroxyimino)propanoic acid

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
0.07535373933333342

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.030753191399501

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4214764862153864

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5551397143826025

> <JCHEM_POLAR_SURFACE_AREA>
69.89

> <JCHEM_REFRACTIVITY>
21.8114

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyruvic oxime

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0002455 (Pyruvatoxime)

HMDB0002455
     RDKit          3D
Pyruvatoxime
 12 11  0  0  0  0  0  0  0  0999 V2000
   -0.6410    1.3181    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1193    0.0529   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486   -1.0196   -0.2835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121   -1.0566   -0.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5651   -0.0121    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013    1.0655    0.3436 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837   -1.1878   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523    1.3225   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1089    1.3220    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223    2.2158   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989   -1.9139   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9145   -2.1068    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  4 11  1  0
  7 12  1  0
M  END
Download

PDB for HMDB0002455 (Pyruvatoxime)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  O   UNK     0      35.029 -18.857   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      40.364 -18.857   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      39.030 -16.547   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      36.363 -18.087   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      37.696 -20.397   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      39.030 -18.087   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      37.696 -18.857   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2    6                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    7                                                            
CONECT    6    2    3    7                                                  
CONECT    7    4    5    6                                                  
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0002455 (Pyruvatoxime)

COMPND    HMDB0002455
HETATM    1  C1  UNL     1      -0.641   1.318   0.073  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.119   0.053  -0.042  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.549  -1.020  -0.283  1.00  0.00           N  
HETATM    4  O1  UNL     1      -1.912  -1.057  -0.438  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.565  -0.012   0.105  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.201   1.065   0.344  1.00  0.00           O  
HETATM    7  O3  UNL     1       2.284  -1.188  -0.001  1.00  0.00           O  
HETATM    8  H1  UNL     1      -1.452   1.323  -0.680  1.00  0.00           H  
HETATM    9  H2  UNL     1      -1.109   1.322   1.092  1.00  0.00           H  
HETATM   10  H3  UNL     1      -0.022   2.216  -0.103  1.00  0.00           H  
HETATM   11  H4  UNL     1      -2.399  -1.914  -0.277  1.00  0.00           H  
HETATM   12  H5  UNL     1       1.915  -2.107   0.211  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    3    5
CONECT    3    4
CONECT    4   11
CONECT    5    6    6    7
CONECT    7   12
END
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SMILES for HMDB0002455 (Pyruvatoxime)

C\C(=N/O)C(O)=O
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INCHI for HMDB0002455 (Pyruvatoxime)

InChI=1S/C3H5NO3/c1-2(4-7)3(5)6/h7H,1H3,(H,5,6)/b4-2+
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-(hydroxyimino)PropanoateHMDB
2-(hydroxyimino)Propanoic acidHMDB
2-OximinopropanoateHMDB
2-Oximinopropanoic acidHMDB, MeSH
Pyruvate oximeHMDB
Pyruvic oximeHMDB, MeSH
2-Oximinopropanoic acid, ion (1-)MeSH, HMDB
(2E)-2-(Hydroxyimino)propanoateGenerator, HMDB
PyruvatoximeMeSH
Chemical FormulaC3H5NO3
Average Molecular Weight103.0767
Monoisotopic Molecular Weight103.026943031
IUPAC Name(2E)-2-(hydroxyimino)propanoic acid
Traditional Namepyruvic oxime
CAS Registry Number2211-14-5
SMILES
C\C(=N/O)C(O)=O
InChI Identifier
InChI=1S/C3H5NO3/c1-2(4-7)3(5)6/h7H,1H3,(H,5,6)/b4-2+
InChI KeyMVGBKLTYYAYYGY-DUXPYHPUSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketoximes. These are organic compounds with the general formula RC(R')=NOH (R,R' = organyl).
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassOximes
Direct ParentKetoximes
Alternative Parents
Substituents
  • Ketoxime
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility902 mg/mLNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility16.4 g/LALOGPS
logP-0.45ALOGPS
logP0.075ChemAxon
logS-0.8ALOGPS
pKa (Strongest Acidic)3.42ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity21.81 m³·mol⁻¹ChemAxon
Polarizability8.71 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]+121.17731661259
DarkChem[M-H]-114.54231661259
DeepCCS[M+H]+125.92730932474
DeepCCS[M-H]-123.12430932474
DeepCCS[M-2H]-159.4430932474
DeepCCS[M+Na]+134.13930932474
AllCCS[M+H]+127.032859911
AllCCS[M+H-H2O]+122.732859911
AllCCS[M+NH4]+131.032859911
AllCCS[M+Na]+132.232859911
AllCCS[M-H]-121.732859911
AllCCS[M+Na-2H]-125.632859911
AllCCS[M+HCOO]-129.832859911

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, 2022.1.53 minutes32390414
Predicted by Siyang on May 30, 20229.1348 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.13 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid269.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid680.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid366.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid83.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid259.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid72.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid282.3 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 Acid259.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)545.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid608.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid69.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid720.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid225.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid319.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate624.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA401.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water341.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PyruvatoximeC\C(=N/O)C(O)=O1990.8Standard polar33892256
PyruvatoximeC\C(=N/O)C(O)=O1294.8Standard non polar33892256
PyruvatoximeC\C(=N/O)C(O)=O1062.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Pyruvatoxime,1TMS,isomer #1C/C(=N\O)C(=O)O[Si](C)(C)C1115.0Semi standard non polar33892256
Pyruvatoxime,1TBDMS,isomer #1C/C(=N\O)C(=O)O[Si](C)(C)C(C)(C)C1333.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pyruvatoxime GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-9000000000-0dd66e597c44f6894a562017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyruvatoxime GC-MS (1 TMS) - 70eV, Positivesplash10-0629-9300000000-1bec1322b76747ec839f2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyruvatoxime 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 - Pyruvatoxime 10V, Positive-QTOFsplash10-0udr-9700000000-24f616d48444e76f3d9e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyruvatoxime 20V, Positive-QTOFsplash10-0a4i-9000000000-140ef3539c2f4ec5afc12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyruvatoxime 40V, Positive-QTOFsplash10-0006-9000000000-0c8477261c87cfd8dc8f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyruvatoxime 10V, Negative-QTOFsplash10-0udi-2900000000-c4653c201a7022b32a862017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyruvatoxime 20V, Negative-QTOFsplash10-0zgi-9700000000-2ca1f7df64fd1d1005952017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyruvatoxime 40V, Negative-QTOFsplash10-0a4l-9000000000-463fcb8271ee51dbd3c92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyruvatoxime 10V, Positive-QTOFsplash10-0pb9-9200000000-80bb3168c16b1ad6208e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyruvatoxime 20V, Positive-QTOFsplash10-0a4l-9000000000-7a46da2aa65882c49d3c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyruvatoxime 40V, Positive-QTOFsplash10-0006-9000000000-7f706035452fd0d51a292021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyruvatoxime 10V, Negative-QTOFsplash10-0udi-3900000000-584f31faeb8a3bf30eab2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyruvatoxime 20V, Negative-QTOFsplash10-00kf-9100000000-ba27f1bdbe9760b40ab12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyruvatoxime 40V, Negative-QTOFsplash10-0006-9000000000-f357207ea65bf45574bd2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart 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
  • Cytoplasm (predicted from logP)
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 IDFDB023008
KNApSAcK IDNot Available
Chemspider ID4925178
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6687
PubChem Compound6419427
PDB IDKG7
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceCastignetti D; Forgue C J; Sclafani L A Pathway of oxidation of pyruvic oxime by a heterotrophic nitrifier of the genus Alcaligenes: evidence against nitroethane as an intermediate. Archives of biochemistry and biophysics (1986), 250(1), 228-32.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Perez-Sala D, Ayuso MS, Rico M, Parrilla R, Rando RR: The interaction of cycloserine with pyruvate and other biologically relevant alpha-ketoacids. Biochem Pharmacol. 1989 Apr 1;38(7):1037-44. [PubMed:2495795 ]