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Showing metabocard for 5-Diazo-4-oxo-L-norvaline (HMDB0246779)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:47:31 UTC
Update Date2021-09-26 22:56:04 UTC
HMDB IDHMDB0246779
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-Diazo-4-oxo-L-norvaline
Description5-Diazo-4-oxo-L-norvaline 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 very few articles have been published on 5-Diazo-4-oxo-L-norvaline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-diazo-4-oxo-l-norvaline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-Diazo-4-oxo-L-norvaline 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246779 (5-Diazo-4-oxo-L-norvaline)


  Mrv1652309112101472D          

 11 10  0  0  0  0            999 V2000
    1.9520   -1.1270    0.0000 C   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
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.7145    0.0000 O   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    0.1105    0.0000 N   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
    2.6664    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.3020    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  2  0  0  0  0
M  CHG  2  10   1  11  -1
M  END
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3D MOL for HMDB0246779 (5-Diazo-4-oxo-L-norvaline)

HMDB0246779
     RDKit          3D
5-Diazo-4-oxo-L-norvaline
 18 17  0  0  0  0  0  0  0  0999 V2000
    2.9099    2.1641    1.1641 N   0  0  0  0  0  2  0  0  0  0  0  0
    2.6311    1.1709    0.4682 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.5692    0.1301   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444   -0.8729    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081   -2.1046   -0.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835   -0.5714    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287   -0.5224   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177    0.5301   -1.5321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1956   -0.2758   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6743   -1.1048    0.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056    0.8265   -0.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870   -0.0280   -1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1803   -1.3662    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978    0.3675    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166   -1.4782   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856    0.9543   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0639    1.2474   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8904    0.9333   -0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  3 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
 11 18  1  0
M  CHG  2   1  -1   2   1
M  END
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3D SDF for HMDB0246779 (5-Diazo-4-oxo-L-norvaline)


  Mrv1652309112101472D          

 11 10  0  0  0  0            999 V2000
    1.9520   -1.1270    0.0000 C   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
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.7145    0.0000 O   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    0.1105    0.0000 N   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
    2.6664    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.3020    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  2  0  0  0  0
M  CHG  2  10   1  11  -1
M  END
> <DATABASE_ID>
HMDB0246779

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC(=O)C=[N+]=[N-])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H7N3O3/c6-4(5(10)11)1-3(9)2-8-7/h2,4H,1,6H2,(H,10,11)

> <INCHI_KEY>
FMHPSVZSLZOGKT-UHFFFAOYSA-N

> <FORMULA>
C5H7N3O3

> <MOLECULAR_WEIGHT>
157.129

> <EXACT_MASS>
157.048741097

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.509939787096643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-5-diazo-4-oxopentanoic acid

> <ALOGPS_LOGP>
-1.76

> <JCHEM_LOGP>
-4.525652974307522

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.276010505167832

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7226302639016287

> <JCHEM_PKA_STRONGEST_BASIC>
8.667559115688753

> <JCHEM_POLAR_SURFACE_AREA>
97.45999999999998

> <JCHEM_REFRACTIVITY>
33.640100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-5-diazo-4-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246779 (5-Diazo-4-oxo-L-norvaline)

HMDB0246779
     RDKit          3D
5-Diazo-4-oxo-L-norvaline
 18 17  0  0  0  0  0  0  0  0999 V2000
    2.9099    2.1641    1.1641 N   0  0  0  0  0  2  0  0  0  0  0  0
    2.6311    1.1709    0.4682 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.5692    0.1301   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444   -0.8729    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081   -2.1046   -0.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835   -0.5714    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287   -0.5224   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177    0.5301   -1.5321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1956   -0.2758   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6743   -1.1048    0.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056    0.8265   -0.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870   -0.0280   -1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1803   -1.3662    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978    0.3675    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166   -1.4782   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856    0.9543   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0639    1.2474   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8904    0.9333   -0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  3 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
 11 18  1  0
M  CHG  2   1  -1   2   1
M  END
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PDB for HMDB0246779 (5-Diazo-4-oxo-L-norvaline)

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       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976  -2.104   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.357  -1.334   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.976  -3.644   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       2.310   0.206   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.977   0.206   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.311  -2.104   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       7.645  -1.334   0.000  0.00  0.00           N+1
HETATM   11  N   UNK     0       8.978  -0.564   0.000  0.00  0.00           N-1
CONECT    1    2    7                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2                                                            
CONECT    7    1    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0246779 (5-Diazo-4-oxo-L-norvaline)

COMPND    HMDB0246779
HETATM    1  N1  UNL     1       2.910   2.164   1.164  1.00  0.00           N1-
HETATM    2  N2  UNL     1       2.631   1.171   0.468  1.00  0.00           N1+
HETATM    3  C1  UNL     1       2.569   0.130  -0.216  1.00  0.00           C  
HETATM    4  C2  UNL     1       1.544  -0.873   0.034  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.808  -2.105  -0.179  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.184  -0.571   0.527  1.00  0.00           C  
HETATM    7  C4  UNL     1      -0.829  -0.522  -0.598  1.00  0.00           C  
HETATM    8  N3  UNL     1      -0.418   0.530  -1.532  1.00  0.00           N  
HETATM    9  C5  UNL     1      -2.196  -0.276  -0.080  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.674  -1.105   0.721  1.00  0.00           O  
HETATM   11  O3  UNL     1      -2.906   0.827  -0.470  1.00  0.00           O  
HETATM   12  H1  UNL     1       3.287  -0.028  -1.005  1.00  0.00           H  
HETATM   13  H2  UNL     1      -0.180  -1.366   1.242  1.00  0.00           H  
HETATM   14  H3  UNL     1       0.198   0.367   1.106  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.817  -1.478  -1.134  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.286   0.954  -1.949  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.064   1.247  -0.940  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.890   0.933  -0.495  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3
CONECT    3    4   12
CONECT    4    5    5    6
CONECT    6    7   13   14
CONECT    7    8    9   15
CONECT    8   16   17
CONECT    9   10   10   11
CONECT   11   18
END
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SMILES for HMDB0246779 (5-Diazo-4-oxo-L-norvaline)

NC(CC(=O)C=[N+]=[N-])C(O)=O
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INCHI for HMDB0246779 (5-Diazo-4-oxo-L-norvaline)

InChI=1S/C5H7N3O3/c6-4(5(10)11)1-3(9)2-8-7/h2,4H,1,6H2,(H,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC5H7N3O3
Average Molecular Weight157.129
Monoisotopic Molecular Weight157.048741097
IUPAC Name2-amino-5-diazo-4-oxopentanoic acid
Traditional Name2-amino-5-diazo-4-oxopentanoic acid
CAS Registry NumberNot Available
SMILES
NC(CC(=O)C=[N+]=[N-])C(O)=O
InChI Identifier
InChI=1S/C5H7N3O3/c6-4(5(10)11)1-3(9)2-8-7/h2,4H,1,6H2,(H,10,11)
InChI KeyFMHPSVZSLZOGKT-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
  • Alpha-diazo ketone
  • Keto acid
  • Beta-aminoketone
  • Amino acid
  • Diazo compound
  • Ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic zwitterion
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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-1.8ALOGPS
logP-4.5ChemAxon
logS-0.9ALOGPS
pKa (Strongest Acidic)1.72ChemAxon
pKa (Strongest Basic)8.67ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area97.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity33.64 m³·mol⁻¹ChemAxon
Polarizability13.51 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]+128.0930932474
DeepCCS[M-H]-124.61330932474
DeepCCS[M-2H]-161.96730932474
DeepCCS[M+Na]+137.50730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Diazo-4-oxo-L-norvalineNC(CC(=O)C=[N+]=[N-])C(O)=O2489.9Standard polar33892256
5-Diazo-4-oxo-L-norvalineNC(CC(=O)C=[N+]=[N-])C(O)=O1354.2Standard non polar33892256
5-Diazo-4-oxo-L-norvalineNC(CC(=O)C=[N+]=[N-])C(O)=O1708.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Diazo-4-oxo-L-norvaline,2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)C=C(C=[N+]=[N-])O[Si](C)(C)C1820.6Semi standard non polar33892256
5-Diazo-4-oxo-L-norvaline,2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)C=C(C=[N+]=[N-])O[Si](C)(C)C1650.7Standard non polar33892256
5-Diazo-4-oxo-L-norvaline,2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)C=C(C=[N+]=[N-])O[Si](C)(C)C2436.1Standard polar33892256
5-Diazo-4-oxo-L-norvaline,2TMS,isomer #2C[Si](C)(C)NC(CC(=O)C=[N+]=[N-])C(=O)O[Si](C)(C)C1779.5Semi standard non polar33892256
5-Diazo-4-oxo-L-norvaline,2TMS,isomer #2C[Si](C)(C)NC(CC(=O)C=[N+]=[N-])C(=O)O[Si](C)(C)C1695.3Standard non polar33892256
5-Diazo-4-oxo-L-norvaline,2TMS,isomer #2C[Si](C)(C)NC(CC(=O)C=[N+]=[N-])C(=O)O[Si](C)(C)C2161.2Standard polar33892256
5-Diazo-4-oxo-L-norvaline,2TMS,isomer #3C[Si](C)(C)NC(C=C(C=[N+]=[N-])O[Si](C)(C)C)C(=O)O1912.9Semi standard non polar33892256
5-Diazo-4-oxo-L-norvaline,2TMS,isomer #3C[Si](C)(C)NC(C=C(C=[N+]=[N-])O[Si](C)(C)C)C(=O)O1682.5Standard non polar33892256
5-Diazo-4-oxo-L-norvaline,2TMS,isomer #3C[Si](C)(C)NC(C=C(C=[N+]=[N-])O[Si](C)(C)C)C(=O)O2356.0Standard polar33892256
5-Diazo-4-oxo-L-norvaline,2TMS,isomer #4C[Si](C)(C)N(C(CC(=O)C=[N+]=[N-])C(=O)O)[Si](C)(C)C1934.7Semi standard non polar33892256
5-Diazo-4-oxo-L-norvaline,2TMS,isomer #4C[Si](C)(C)N(C(CC(=O)C=[N+]=[N-])C(=O)O)[Si](C)(C)C1775.4Standard non polar33892256
5-Diazo-4-oxo-L-norvaline,2TMS,isomer #4C[Si](C)(C)N(C(CC(=O)C=[N+]=[N-])C(=O)O)[Si](C)(C)C2359.2Standard polar33892256
5-Diazo-4-oxo-L-norvaline,3TMS,isomer #1C[Si](C)(C)NC(C=C(C=[N+]=[N-])O[Si](C)(C)C)C(=O)O[Si](C)(C)C1893.4Semi standard non polar33892256
5-Diazo-4-oxo-L-norvaline,3TMS,isomer #1C[Si](C)(C)NC(C=C(C=[N+]=[N-])O[Si](C)(C)C)C(=O)O[Si](C)(C)C1744.8Standard non polar33892256
5-Diazo-4-oxo-L-norvaline,3TMS,isomer #1C[Si](C)(C)NC(C=C(C=[N+]=[N-])O[Si](C)(C)C)C(=O)O[Si](C)(C)C2089.7Standard polar33892256
5-Diazo-4-oxo-L-norvaline,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CC(=O)C=[N+]=[N-])N([Si](C)(C)C)[Si](C)(C)C1934.6Semi standard non polar33892256
5-Diazo-4-oxo-L-norvaline,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CC(=O)C=[N+]=[N-])N([Si](C)(C)C)[Si](C)(C)C1836.1Standard non polar33892256
5-Diazo-4-oxo-L-norvaline,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CC(=O)C=[N+]=[N-])N([Si](C)(C)C)[Si](C)(C)C2086.0Standard polar33892256
5-Diazo-4-oxo-L-norvaline,3TMS,isomer #3C[Si](C)(C)OC(C=[N+]=[N-])=CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2093.6Semi standard non polar33892256
5-Diazo-4-oxo-L-norvaline,3TMS,isomer #3C[Si](C)(C)OC(C=[N+]=[N-])=CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1823.5Standard non polar33892256
5-Diazo-4-oxo-L-norvaline,3TMS,isomer #3C[Si](C)(C)OC(C=[N+]=[N-])=CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2256.6Standard polar33892256
5-Diazo-4-oxo-L-norvaline,4TMS,isomer #1C[Si](C)(C)OC(=O)C(C=C(C=[N+]=[N-])O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2062.2Semi standard non polar33892256
5-Diazo-4-oxo-L-norvaline,4TMS,isomer #1C[Si](C)(C)OC(=O)C(C=C(C=[N+]=[N-])O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1866.2Standard non polar33892256
5-Diazo-4-oxo-L-norvaline,4TMS,isomer #1C[Si](C)(C)OC(=O)C(C=C(C=[N+]=[N-])O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2042.9Standard polar33892256
5-Diazo-4-oxo-L-norvaline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)C=C(C=[N+]=[N-])O[Si](C)(C)C(C)(C)C2295.4Semi standard non polar33892256
5-Diazo-4-oxo-L-norvaline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)C=C(C=[N+]=[N-])O[Si](C)(C)C(C)(C)C2112.1Standard non polar33892256
5-Diazo-4-oxo-L-norvaline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)C=C(C=[N+]=[N-])O[Si](C)(C)C(C)(C)C2539.8Standard polar33892256
5-Diazo-4-oxo-L-norvaline,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC(=O)C=[N+]=[N-])C(=O)O[Si](C)(C)C(C)(C)C2244.9Semi standard non polar33892256
5-Diazo-4-oxo-L-norvaline,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC(=O)C=[N+]=[N-])C(=O)O[Si](C)(C)C(C)(C)C2164.4Standard non polar33892256
5-Diazo-4-oxo-L-norvaline,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC(=O)C=[N+]=[N-])C(=O)O[Si](C)(C)C(C)(C)C2310.8Standard polar33892256
5-Diazo-4-oxo-L-norvaline,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(C=C(C=[N+]=[N-])O[Si](C)(C)C(C)(C)C)C(=O)O2414.9Semi standard non polar33892256
5-Diazo-4-oxo-L-norvaline,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(C=C(C=[N+]=[N-])O[Si](C)(C)C(C)(C)C)C(=O)O2139.8Standard non polar33892256
5-Diazo-4-oxo-L-norvaline,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(C=C(C=[N+]=[N-])O[Si](C)(C)C(C)(C)C)C(=O)O2470.5Standard polar33892256
5-Diazo-4-oxo-L-norvaline,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CC(=O)C=[N+]=[N-])C(=O)O)[Si](C)(C)C(C)(C)C2381.5Semi standard non polar33892256
5-Diazo-4-oxo-L-norvaline,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CC(=O)C=[N+]=[N-])C(=O)O)[Si](C)(C)C(C)(C)C2226.8Standard non polar33892256
5-Diazo-4-oxo-L-norvaline,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CC(=O)C=[N+]=[N-])C(=O)O)[Si](C)(C)C(C)(C)C2409.6Standard polar33892256
5-Diazo-4-oxo-L-norvaline,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(C=C(C=[N+]=[N-])O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2553.4Semi standard non polar33892256
5-Diazo-4-oxo-L-norvaline,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(C=C(C=[N+]=[N-])O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2332.9Standard non polar33892256
5-Diazo-4-oxo-L-norvaline,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(C=C(C=[N+]=[N-])O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2351.1Standard polar33892256
5-Diazo-4-oxo-L-norvaline,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)C=[N+]=[N-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2578.0Semi standard non polar33892256
5-Diazo-4-oxo-L-norvaline,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)C=[N+]=[N-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2476.5Standard non polar33892256
5-Diazo-4-oxo-L-norvaline,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)C=[N+]=[N-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2315.7Standard polar33892256
5-Diazo-4-oxo-L-norvaline,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(C=[N+]=[N-])=CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2737.4Semi standard non polar33892256
5-Diazo-4-oxo-L-norvaline,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(C=[N+]=[N-])=CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2406.2Standard non polar33892256
5-Diazo-4-oxo-L-norvaline,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(C=[N+]=[N-])=CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2453.2Standard polar33892256
5-Diazo-4-oxo-L-norvaline,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(C=C(C=[N+]=[N-])O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2900.6Semi standard non polar33892256
5-Diazo-4-oxo-L-norvaline,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(C=C(C=[N+]=[N-])O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2584.5Standard non polar33892256
5-Diazo-4-oxo-L-norvaline,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(C=C(C=[N+]=[N-])O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2348.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Diazo-4-oxo-L-norvaline GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kf-9100000000-fada20578cc0d07103852021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Diazo-4-oxo-L-norvaline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Diazo-4-oxo-L-norvaline GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Diazo-4-oxo-L-norvaline GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Diazo-4-oxo-L-norvaline GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Diazo-4-oxo-L-norvaline GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Diazo-4-oxo-L-norvaline GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Diazo-4-oxo-L-norvaline GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID14103187
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3950037
PDB IDNot Available
ChEBI IDNot Available
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 ]