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Showing metabocard for 6-Diazo-5-oxo-L-norleucine (HMDB0247054)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:04:15 UTC
Update Date2021-09-26 22:56:30 UTC
HMDB IDHMDB0247054
Secondary Accession NumbersNone
Metabolite Identification
Common Name6-Diazo-5-oxo-L-norleucine
Description6-Diazo-5-oxo-L-norleucine, also known as 2-amino-6-diazo-5-oxohexanoate, 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 6-Diazo-5-oxo-L-norleucine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-diazo-5-oxo-l-norleucine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Diazo-5-oxo-L-norleucine 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 HMDB0247054 (6-Diazo-5-oxo-L-norleucine)


  Mrv1652309112102042D          

 12 11  0  0  0  0            999 V2000
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3316    1.0164    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   0  0  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
  5  6  2  0  0  0  0
  6  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  CHG  2   6   1   7  -1
M  END
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3D MOL for HMDB0247054 (6-Diazo-5-oxo-L-norleucine)

HMDB0247054
     RDKit          3D
6-Diazo-5-oxo-L-norleucine
 21 20  0  0  0  0  0  0  0  0999 V2000
    3.4381    1.3729   -1.5141 N   0  0  0  0  0  2  0  0  0  0  0  0
    3.0542    0.5080   -0.7216 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.6173   -0.3562    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836    0.1366    1.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021    0.5929    2.2471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015    0.0970    1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0377   -0.4842   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221   -0.5988   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7080   -1.1946   -1.5938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2376    0.6921   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687    1.1563   -1.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194    1.4332    0.9546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724   -1.4053   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   -0.4183    2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776    1.1789    1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616    0.1301   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791   -1.5093   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9472   -1.3233    0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -0.4315   -2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9707   -1.9481   -1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5646    2.3717    1.0366 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
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  3 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
 12 21  1  0
M  CHG  2   1  -1   2   1
M  END
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3D SDF for HMDB0247054 (6-Diazo-5-oxo-L-norleucine)


  Mrv1652309112102042D          

 12 11  0  0  0  0            999 V2000
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3316    1.0164    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   0  0  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
  5  6  2  0  0  0  0
  6  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  CHG  2   6   1   7  -1
M  END
> <DATABASE_ID>
HMDB0247054

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H9N3O3/c7-5(6(11)12)2-1-4(10)3-9-8/h3,5H,1-2,7H2,(H,11,12)

> <INCHI_KEY>
YCWQAMGASJSUIP-UHFFFAOYSA-N

> <FORMULA>
C6H9N3O3

> <MOLECULAR_WEIGHT>
171.156

> <EXACT_MASS>
171.064391162

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.81188406823846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-diazo-5-oxohexanoic acid

> <ALOGPS_LOGP>
-1.72

> <JCHEM_LOGP>
-4.219836561399162

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.743428584845825

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8687847090810612

> <JCHEM_PKA_STRONGEST_BASIC>
9.356155814060903

> <JCHEM_POLAR_SURFACE_AREA>
97.46

> <JCHEM_REFRACTIVITY>
38.3951

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-diazo-5-oxohexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0247054 (6-Diazo-5-oxo-L-norleucine)

HMDB0247054
     RDKit          3D
6-Diazo-5-oxo-L-norleucine
 21 20  0  0  0  0  0  0  0  0999 V2000
    3.4381    1.3729   -1.5141 N   0  0  0  0  0  2  0  0  0  0  0  0
    3.0542    0.5080   -0.7216 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.6173   -0.3562    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836    0.1366    1.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021    0.5929    2.2471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015    0.0970    1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0377   -0.4842   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221   -0.5988   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7080   -1.1946   -1.5938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2376    0.6921   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687    1.1563   -1.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194    1.4332    0.9546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724   -1.4053   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   -0.4183    2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776    1.1789    1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616    0.1301   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791   -1.5093   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9472   -1.3233    0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -0.4315   -2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9707   -1.9481   -1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5646    2.3717    1.0366 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
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  3 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
 12 21  1  0
M  CHG  2   1  -1   2   1
M  END
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PDB for HMDB0247054 (6-Diazo-5-oxo-L-norleucine)

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       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.953   2.667   0.000  0.00  0.00           N+1
HETATM    7  N   UNK     0       0.619   1.897   0.000  0.00  0.00           N-1
HETATM    8  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       8.621   4.977   0.000  0.00  0.00           N+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    1    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0247054 (6-Diazo-5-oxo-L-norleucine)

COMPND    HMDB0247054
HETATM    1  N1  UNL     1       3.438   1.373  -1.514  1.00  0.00           N1-
HETATM    2  N2  UNL     1       3.054   0.508  -0.722  1.00  0.00           N1+
HETATM    3  C1  UNL     1       2.617  -0.356   0.095  1.00  0.00           C  
HETATM    4  C2  UNL     1       1.884   0.137   1.243  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.502   0.593   2.247  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.402   0.097   1.222  1.00  0.00           C  
HETATM    7  C4  UNL     1      -0.038  -0.484  -0.071  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.522  -0.599  -0.256  1.00  0.00           C  
HETATM    9  N3  UNL     1      -1.708  -1.195  -1.594  1.00  0.00           N  
HETATM   10  C6  UNL     1      -2.238   0.692  -0.209  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.869   1.156  -1.183  1.00  0.00           O  
HETATM   12  O3  UNL     1      -2.219   1.433   0.955  1.00  0.00           O  
HETATM   13  H1  UNL     1       2.772  -1.405  -0.038  1.00  0.00           H  
HETATM   14  H2  UNL     1       0.012  -0.418   2.112  1.00  0.00           H  
HETATM   15  H3  UNL     1       0.078   1.179   1.251  1.00  0.00           H  
HETATM   16  H4  UNL     1       0.362   0.130  -0.909  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.379  -1.509  -0.190  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.947  -1.323   0.500  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.424  -0.432  -2.260  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.971  -1.948  -1.716  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.565   2.372   1.037  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3
CONECT    3    4   13
CONECT    4    5    5    6
CONECT    6    7   14   15
CONECT    7    8   16   17
CONECT    8    9   10   18
CONECT    9   19   20
CONECT   10   11   11   12
CONECT   12   21
END
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SMILES for HMDB0247054 (6-Diazo-5-oxo-L-norleucine)

NC(CCC(=O)C=[N+]=[N-])C(O)=O
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INCHI for HMDB0247054 (6-Diazo-5-oxo-L-norleucine)

InChI=1S/C6H9N3O3/c7-5(6(11)12)2-1-4(10)3-9-8/h3,5H,1-2,7H2,(H,11,12)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Amino-6-diazo-5-oxohexanoateHMDB
Chemical FormulaC6H9N3O3
Average Molecular Weight171.156
Monoisotopic Molecular Weight171.064391162
IUPAC Name2-amino-6-diazo-5-oxohexanoic acid
Traditional Name2-amino-6-diazo-5-oxohexanoic acid
CAS Registry NumberNot Available
SMILES
NC(CCC(=O)C=[N+]=[N-])C(O)=O
InChI Identifier
InChI=1S/C6H9N3O3/c7-5(6(11)12)2-1-4(10)3-9-8/h3,5H,1-2,7H2,(H,11,12)
InChI KeyYCWQAMGASJSUIP-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
  • Medium-chain fatty acid
  • Amino fatty acid
  • Fatty acyl
  • Fatty acid
  • Gamma-aminoketone
  • Alpha-diazo ketone
  • Quaternary ammonium salt
  • Carboxylic acid salt
  • Amino acid
  • Diazo compound
  • Ketone
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary amine
  • Primary aliphatic amine
  • Organic zwitterion
  • Organic salt
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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-1.7ALOGPS
logP-4.2ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)9.36ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area97.46 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity38.4 m³·mol⁻¹ChemAxon
Polarizability15.81 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]+132.95130932474
DeepCCS[M-H]-129.55630932474
DeepCCS[M-2H]-166.77930932474
DeepCCS[M+Na]+142.31830932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.0522 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.76 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid509.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid287.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid61.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid175.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid49.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid265.5 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 Acid236.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)752.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid575.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid37.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid664.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid175.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid188.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate688.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA454.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water362.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-Diazo-5-oxo-L-norleucineNC(CCC(=O)C=[N+]=[N-])C(O)=O2635.6Standard polar33892256
6-Diazo-5-oxo-L-norleucineNC(CCC(=O)C=[N+]=[N-])C(O)=O1439.8Standard non polar33892256
6-Diazo-5-oxo-L-norleucineNC(CCC(=O)C=[N+]=[N-])C(O)=O1779.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6-Diazo-5-oxo-L-norleucine,2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CC=C(C=[N+]=[N-])O[Si](C)(C)C1929.5Semi standard non polar33892256
6-Diazo-5-oxo-L-norleucine,2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CC=C(C=[N+]=[N-])O[Si](C)(C)C1758.7Standard non polar33892256
6-Diazo-5-oxo-L-norleucine,2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CC=C(C=[N+]=[N-])O[Si](C)(C)C2618.8Standard polar33892256
6-Diazo-5-oxo-L-norleucine,2TMS,isomer #2C[Si](C)(C)NC(CCC(=O)C=[N+]=[N-])C(=O)O[Si](C)(C)C1923.5Semi standard non polar33892256
6-Diazo-5-oxo-L-norleucine,2TMS,isomer #2C[Si](C)(C)NC(CCC(=O)C=[N+]=[N-])C(=O)O[Si](C)(C)C1798.2Standard non polar33892256
6-Diazo-5-oxo-L-norleucine,2TMS,isomer #2C[Si](C)(C)NC(CCC(=O)C=[N+]=[N-])C(=O)O[Si](C)(C)C2275.5Standard polar33892256
6-Diazo-5-oxo-L-norleucine,2TMS,isomer #3C[Si](C)(C)NC(CC=C(C=[N+]=[N-])O[Si](C)(C)C)C(=O)O2033.2Semi standard non polar33892256
6-Diazo-5-oxo-L-norleucine,2TMS,isomer #3C[Si](C)(C)NC(CC=C(C=[N+]=[N-])O[Si](C)(C)C)C(=O)O1799.0Standard non polar33892256
6-Diazo-5-oxo-L-norleucine,2TMS,isomer #3C[Si](C)(C)NC(CC=C(C=[N+]=[N-])O[Si](C)(C)C)C(=O)O2477.1Standard polar33892256
6-Diazo-5-oxo-L-norleucine,2TMS,isomer #4C[Si](C)(C)N(C(CCC(=O)C=[N+]=[N-])C(=O)O)[Si](C)(C)C2084.9Semi standard non polar33892256
6-Diazo-5-oxo-L-norleucine,2TMS,isomer #4C[Si](C)(C)N(C(CCC(=O)C=[N+]=[N-])C(=O)O)[Si](C)(C)C1877.8Standard non polar33892256
6-Diazo-5-oxo-L-norleucine,2TMS,isomer #4C[Si](C)(C)N(C(CCC(=O)C=[N+]=[N-])C(=O)O)[Si](C)(C)C2487.6Standard polar33892256
6-Diazo-5-oxo-L-norleucine,3TMS,isomer #1C[Si](C)(C)NC(CC=C(C=[N+]=[N-])O[Si](C)(C)C)C(=O)O[Si](C)(C)C2021.4Semi standard non polar33892256
6-Diazo-5-oxo-L-norleucine,3TMS,isomer #1C[Si](C)(C)NC(CC=C(C=[N+]=[N-])O[Si](C)(C)C)C(=O)O[Si](C)(C)C1864.4Standard non polar33892256
6-Diazo-5-oxo-L-norleucine,3TMS,isomer #1C[Si](C)(C)NC(CC=C(C=[N+]=[N-])O[Si](C)(C)C)C(=O)O[Si](C)(C)C2217.4Standard polar33892256
6-Diazo-5-oxo-L-norleucine,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CCC(=O)C=[N+]=[N-])N([Si](C)(C)C)[Si](C)(C)C2090.0Semi standard non polar33892256
6-Diazo-5-oxo-L-norleucine,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CCC(=O)C=[N+]=[N-])N([Si](C)(C)C)[Si](C)(C)C1934.6Standard non polar33892256
6-Diazo-5-oxo-L-norleucine,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CCC(=O)C=[N+]=[N-])N([Si](C)(C)C)[Si](C)(C)C2190.8Standard polar33892256
6-Diazo-5-oxo-L-norleucine,3TMS,isomer #3C[Si](C)(C)OC(C=[N+]=[N-])=CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2214.8Semi standard non polar33892256
6-Diazo-5-oxo-L-norleucine,3TMS,isomer #3C[Si](C)(C)OC(C=[N+]=[N-])=CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1933.5Standard non polar33892256
6-Diazo-5-oxo-L-norleucine,3TMS,isomer #3C[Si](C)(C)OC(C=[N+]=[N-])=CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2360.5Standard polar33892256
6-Diazo-5-oxo-L-norleucine,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CC=C(C=[N+]=[N-])O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2171.0Semi standard non polar33892256
6-Diazo-5-oxo-L-norleucine,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CC=C(C=[N+]=[N-])O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1989.4Standard non polar33892256
6-Diazo-5-oxo-L-norleucine,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CC=C(C=[N+]=[N-])O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2158.5Standard polar33892256
6-Diazo-5-oxo-L-norleucine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CC=C(C=[N+]=[N-])O[Si](C)(C)C(C)(C)C2401.8Semi standard non polar33892256
6-Diazo-5-oxo-L-norleucine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CC=C(C=[N+]=[N-])O[Si](C)(C)C(C)(C)C2225.2Standard non polar33892256
6-Diazo-5-oxo-L-norleucine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CC=C(C=[N+]=[N-])O[Si](C)(C)C(C)(C)C2706.8Standard polar33892256
6-Diazo-5-oxo-L-norleucine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCC(=O)C=[N+]=[N-])C(=O)O[Si](C)(C)C(C)(C)C2374.9Semi standard non polar33892256
6-Diazo-5-oxo-L-norleucine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCC(=O)C=[N+]=[N-])C(=O)O[Si](C)(C)C(C)(C)C2263.3Standard non polar33892256
6-Diazo-5-oxo-L-norleucine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCC(=O)C=[N+]=[N-])C(=O)O[Si](C)(C)C(C)(C)C2409.1Standard polar33892256
6-Diazo-5-oxo-L-norleucine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CC=C(C=[N+]=[N-])O[Si](C)(C)C(C)(C)C)C(=O)O2521.2Semi standard non polar33892256
6-Diazo-5-oxo-L-norleucine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CC=C(C=[N+]=[N-])O[Si](C)(C)C(C)(C)C)C(=O)O2240.7Standard non polar33892256
6-Diazo-5-oxo-L-norleucine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CC=C(C=[N+]=[N-])O[Si](C)(C)C(C)(C)C)C(=O)O2575.3Standard polar33892256
6-Diazo-5-oxo-L-norleucine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CCC(=O)C=[N+]=[N-])C(=O)O)[Si](C)(C)C(C)(C)C2527.5Semi standard non polar33892256
6-Diazo-5-oxo-L-norleucine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CCC(=O)C=[N+]=[N-])C(=O)O)[Si](C)(C)C(C)(C)C2323.2Standard non polar33892256
6-Diazo-5-oxo-L-norleucine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CCC(=O)C=[N+]=[N-])C(=O)O)[Si](C)(C)C(C)(C)C2526.2Standard polar33892256
6-Diazo-5-oxo-L-norleucine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC=C(C=[N+]=[N-])O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2654.1Semi standard non polar33892256
6-Diazo-5-oxo-L-norleucine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC=C(C=[N+]=[N-])O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2457.7Standard non polar33892256
6-Diazo-5-oxo-L-norleucine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC=C(C=[N+]=[N-])O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2455.0Standard polar33892256
6-Diazo-5-oxo-L-norleucine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)C=[N+]=[N-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2691.0Semi standard non polar33892256
6-Diazo-5-oxo-L-norleucine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)C=[N+]=[N-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2567.6Standard non polar33892256
6-Diazo-5-oxo-L-norleucine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)C=[N+]=[N-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2403.6Standard polar33892256
6-Diazo-5-oxo-L-norleucine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(C=[N+]=[N-])=CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2862.0Semi standard non polar33892256
6-Diazo-5-oxo-L-norleucine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(C=[N+]=[N-])=CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2515.0Standard non polar33892256
6-Diazo-5-oxo-L-norleucine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(C=[N+]=[N-])=CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2537.1Standard polar33892256
6-Diazo-5-oxo-L-norleucine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC=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)C3009.3Semi standard non polar33892256
6-Diazo-5-oxo-L-norleucine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC=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)C2705.0Standard non polar33892256
6-Diazo-5-oxo-L-norleucine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC=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)C2439.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-Diazo-5-oxo-L-norleucine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00nf-9200000000-19716708af455d83599f2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Diazo-5-oxo-L-norleucine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Diazo-5-oxo-L-norleucine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Diazo-5-oxo-L-norleucine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Diazo-5-oxo-L-norleucine GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Diazo-5-oxo-L-norleucine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Diazo-5-oxo-L-norleucine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Diazo-5-oxo-L-norleucine GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H 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 NMR13C NMR Spectrum (1D, 200 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, 300 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 NMR1H NMR Spectrum (1D, 400 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 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 NMR1H NMR Spectrum (1D, 800 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 NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H 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 ID10633652
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link6-Diazo-5-oxo-L-norleucine
METLIN IDNot Available
PubChem Compound164
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 ]