Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-28 21:42:06 UTC

Update Date

2021-09-26 22:48:54 UTC

HMDB ID

HMDB0242267

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(+/-)-(E)-Ethyl-2-[(E)-hydroxyimino]-5-nitro-3-hexeneamide

Description

4-ethyl-2-(hydroxyimino)-5-nitrohex-3-enamide belongs to the class of organic compounds known as ketoximes. These are organic compounds with the general formula RC(R')=NOH (R,R' = organyl). Based on a literature review very few articles have been published on 4-ethyl-2-(hydroxyimino)-5-nitrohex-3-enamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). (+/-)-(e)-ethyl-2-[(e)-hydroxyimino]-5-nitro-3-hexeneamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (+/-)-(E)-Ethyl-2-[(E)-hydroxyimino]-5-nitro-3-hexeneamide 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0252273
     RDKit          3D
(E,2E,5S)-4-Ethyl-2-hydroxyimino-5-nitrohex-3-enamide
 28 27  0  0  0  0  0  0  0  0999 V2000
   -1.5304    2.3722   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8075    1.3247    0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160    0.1276    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925   -0.4229   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -0.2045    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7898   -1.1423   -0.4982 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215   -2.1450   -1.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6999    0.7917    0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1684    0.6240    0.7759 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977    1.7932    1.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878   -0.5559   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294   -1.1029    0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739   -1.5676   -1.3990 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.7114   -2.7606   -1.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9007   -1.3132   -2.6464 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.0281    2.3320   -0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560    3.3770    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741    2.0575   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671    1.0751    1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0267    1.8373    1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089   -1.3931   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460   -2.5552   -2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7393    1.4457    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4873   -0.3302    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3955    0.2424   -0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0408   -2.1008    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192   -0.4780    0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475   -1.3281    1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
  3 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  4 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
M  CHG  2  13   1  15  -1
M  END


  Mrv1533004151516562D          

 15 14  0  0  0  0            999 V2000
    3.3000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 N   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
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 O   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
  4  5  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  2  13   1  15  -1
M  END
> <DATABASE_ID>
HMDB0242267

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=CC(=NO)C(N)=O)C(C)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N3O4/c1-3-6(5(2)11(14)15)4-7(10-13)8(9)12/h4-5,13H,3H2,1-2H3,(H2,9,12)

> <INCHI_KEY>
MZAGXDHQGXUDDX-UHFFFAOYSA-N

> <FORMULA>
C8H13N3O4

> <MOLECULAR_WEIGHT>
215.209

> <EXACT_MASS>
215.090605911

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.828902271234583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-ethyl-2-(hydroxyimino)-5-nitrohex-3-enamide

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
0.7824846436666667

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.974396907023678

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.825572766023868

> <JCHEM_PKA_STRONGEST_BASIC>
0.24845115581822863

> <JCHEM_POLAR_SURFACE_AREA>
118.82000000000002

> <JCHEM_REFRACTIVITY>
52.3534

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ethyl-2-(hydroxyimino)-5-nitrohex-3-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252273
     RDKit          3D
(E,2E,5S)-4-Ethyl-2-hydroxyimino-5-nitrohex-3-enamide
 28 27  0  0  0  0  0  0  0  0999 V2000
   -1.5304    2.3722   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8075    1.3247    0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160    0.1276    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925   -0.4229   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -0.2045    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7898   -1.1423   -0.4982 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215   -2.1450   -1.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6999    0.7917    0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1684    0.6240    0.7759 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977    1.7932    1.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878   -0.5559   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294   -1.1029    0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739   -1.5676   -1.3990 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.7114   -2.7606   -1.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9007   -1.3132   -2.6464 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.0281    2.3320   -0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560    3.3770    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741    2.0575   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671    1.0751    1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0267    1.8373    1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089   -1.3931   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460   -2.5552   -2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7393    1.4457    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4873   -0.3302    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3955    0.2424   -0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0408   -2.1008    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192   -0.4780    0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475   -1.3281    1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
  3 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  4 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
M  CHG  2  13   1  15  -1
M  END

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0       6.160  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0      -0.770  -1.334   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.540  -2.667   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       3.850  -1.334   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       6.160   2.667   0.000  0.00  0.00           N+1
HETATM   14  O   UNK     0       6.930   4.001   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.930   1.334   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    3   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0242267
HETATM    1  C1  UNL     1       2.033   2.072  -0.603  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.038   1.716   0.431  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.382   0.367   0.253  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.923   0.433   0.099  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.793  -0.686  -0.092  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.417  -1.884  -0.152  1.00  0.00           N  
HETATM    7  O1  UNL     1      -2.304  -2.913  -0.337  1.00  0.00           O  
HETATM    8  C6  UNL     1      -3.246  -0.406  -0.230  1.00  0.00           C  
HETATM    9  N2  UNL     1      -3.752   0.916  -0.175  1.00  0.00           N  
HETATM   10  O2  UNL     1      -4.068  -1.335  -0.401  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.183  -0.854   0.268  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.205  -0.828   1.425  1.00  0.00           C  
HETATM   13  N3  UNL     1       1.736  -1.305  -0.964  1.00  0.00           N1+
HETATM   14  O3  UNL     1       1.405  -2.424  -1.482  1.00  0.00           O  
HETATM   15  O4  UNL     1       2.652  -0.605  -1.698  1.00  0.00           O1-
HETATM   16  H1  UNL     1       2.149   3.204  -0.550  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.033   1.702  -0.365  1.00  0.00           H  
HETATM   18  H3  UNL     1       1.688   1.907  -1.643  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.286   2.523   0.502  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.576   1.730   1.425  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.378   1.466   0.123  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.446  -3.280  -1.263  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.996   1.314   0.743  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.856   1.436  -1.087  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.523  -1.719   0.626  1.00  0.00           H  
HETATM   26  H11 UNL     1       3.114  -0.289   1.147  1.00  0.00           H  
HETATM   27  H12 UNL     1       2.503  -1.860   1.704  1.00  0.00           H  
HETATM   28  H13 UNL     1       1.673  -0.398   2.296  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4    4   11
CONECT    4    5   21
CONECT    5    6    6    8
CONECT    6    7
CONECT    7   22
CONECT    8    9   10   10
CONECT    9   23   24
CONECT   11   12   13   25
CONECT   12   26   27   28
CONECT   13   14   14   15
END

HMDB0252273
     RDKit          3D
(E,2E,5S)-4-Ethyl-2-hydroxyimino-5-nitrohex-3-enamide
 28 27  0  0  0  0  0  0  0  0999 V2000
   -1.5304    2.3722   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8075    1.3247    0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160    0.1276    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925   -0.4229   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -0.2045    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7898   -1.1423   -0.4982 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215   -2.1450   -1.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6999    0.7917    0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1684    0.6240    0.7759 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977    1.7932    1.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878   -0.5559   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294   -1.1029    0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739   -1.5676   -1.3990 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.7114   -2.7606   -1.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9007   -1.3132   -2.6464 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.0281    2.3320   -0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560    3.3770    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741    2.0575   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671    1.0751    1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0267    1.8373    1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089   -1.3931   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460   -2.5552   -2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7393    1.4457    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4873   -0.3302    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3955    0.2424   -0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0408   -2.1008    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192   -0.4780    0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475   -1.3281    1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
  3 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  4 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
M  CHG  2  13   1  15  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
NOR-3 CPD	MeSH, HMDB
4-Ethyl-2-hydroxyimino-5-nitro-3-hexenamide	MeSH, HMDB
4-Ethyl-2-hydroxyimino-5-nitro-3-hexenecarboxamide	MeSH, HMDB
4-Ethyl-2-(hydroxyimino)-5-nitro-3-hexenamide	MeSH
Ethyl-2-(hydroxyamino)-5-nitro-3-hexenamide	MeSH
NOR3 hexenamide CPD	MeSH

Chemical Formula

C₈H₁₃N₃O₄

Average Molecular Weight

215.209

Monoisotopic Molecular Weight

215.090605911

IUPAC Name

4-ethyl-2-(hydroxyimino)-5-nitrohex-3-enamide

Traditional Name

4-ethyl-2-(hydroxyimino)-5-nitrohex-3-enamide

CAS Registry Number

Not Available

SMILES

CCC(=CC(=NO)C(N)=O)C(C)[N+]([O-])=O

InChI Identifier

InChI=1S/C8H13N3O4/c1-3-6(5(2)11(14)15)4-7(10-13)8(9)12/h4-5,13H,3H2,1-2H3,(H2,9,12)

InChI Key

MZAGXDHQGXUDDX-UHFFFAOYSA-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).

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Oximes

Direct Parent

Ketoximes

Alternative Parents

Substituents

Ketoxime
Carboxamide group
C-nitro compound
Organic nitro compound
Primary carboxylic acid amide
Carboxylic acid derivative
Organic oxoazanium
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Carbonyl group
Organic zwitterion
Organic salt
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.31	ALOGPS
logP	0.78	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	7.83	ChemAxon
pKa (Strongest Basic)	0.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	118.82 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	52.35 m³·mol⁻¹	ChemAxon
Polarizability	19.83 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	141.25	30932474
DeepCCS	[M-H]-	137.99	30932474
DeepCCS	[M-2H]-	173.294	30932474
DeepCCS	[M+Na]+	149.585	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(+/-)-(E)-Ethyl-2-[(E)-hydroxyimino]-5-nitro-3-hexeneamide,1TMS,isomer #1	CCC(=CC(=NO)C(=O)N[Si](C)(C)C)C(C)[N+](=O)[O-]	1899.0	Semi standard non polar	33892256
(+/-)-(E)-Ethyl-2-[(E)-hydroxyimino]-5-nitro-3-hexeneamide,1TMS,isomer #1	CCC(=CC(=NO)C(=O)N[Si](C)(C)C)C(C)[N+](=O)[O-]	1962.9	Standard non polar	33892256
(+/-)-(E)-Ethyl-2-[(E)-hydroxyimino]-5-nitro-3-hexeneamide,1TMS,isomer #1	CCC(=CC(=NO)C(=O)N[Si](C)(C)C)C(C)[N+](=O)[O-]	3123.6	Standard polar	33892256
(+/-)-(E)-Ethyl-2-[(E)-hydroxyimino]-5-nitro-3-hexeneamide,2TMS,isomer #1	CCC(=CC(=NO)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)[N+](=O)[O-]	1982.0	Semi standard non polar	33892256
(+/-)-(E)-Ethyl-2-[(E)-hydroxyimino]-5-nitro-3-hexeneamide,2TMS,isomer #1	CCC(=CC(=NO)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)[N+](=O)[O-]	2002.5	Standard non polar	33892256
(+/-)-(E)-Ethyl-2-[(E)-hydroxyimino]-5-nitro-3-hexeneamide,2TMS,isomer #1	CCC(=CC(=NO)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)[N+](=O)[O-]	2673.8	Standard polar	33892256
(+/-)-(E)-Ethyl-2-[(E)-hydroxyimino]-5-nitro-3-hexeneamide,1TBDMS,isomer #1	CCC(=CC(=NO)C(=O)N[Si](C)(C)C(C)(C)C)C(C)[N+](=O)[O-]	2124.2	Semi standard non polar	33892256
(+/-)-(E)-Ethyl-2-[(E)-hydroxyimino]-5-nitro-3-hexeneamide,1TBDMS,isomer #1	CCC(=CC(=NO)C(=O)N[Si](C)(C)C(C)(C)C)C(C)[N+](=O)[O-]	2130.2	Standard non polar	33892256
(+/-)-(E)-Ethyl-2-[(E)-hydroxyimino]-5-nitro-3-hexeneamide,1TBDMS,isomer #1	CCC(=CC(=NO)C(=O)N[Si](C)(C)C(C)(C)C)C(C)[N+](=O)[O-]	3134.8	Standard polar	33892256
(+/-)-(E)-Ethyl-2-[(E)-hydroxyimino]-5-nitro-3-hexeneamide,2TBDMS,isomer #1	CCC(=CC(=NO)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)[N+](=O)[O-]	2402.9	Semi standard non polar	33892256
(+/-)-(E)-Ethyl-2-[(E)-hydroxyimino]-5-nitro-3-hexeneamide,2TBDMS,isomer #1	CCC(=CC(=NO)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)[N+](=O)[O-]	2384.3	Standard non polar	33892256
(+/-)-(E)-Ethyl-2-[(E)-hydroxyimino]-5-nitro-3-hexeneamide,2TBDMS,isomer #1	CCC(=CC(=NO)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)[N+](=O)[O-]	2740.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (+/-)-(E)-Ethyl-2-[(E)-hydroxyimino]-5-nitro-3-hexeneamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-6900000000-8dc13a591a047c8c036e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+/-)-(E)-Ethyl-2-[(E)-hydroxyimino]-5-nitro-3-hexeneamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+/-)-(E)-Ethyl-2-[(E)-hydroxyimino]-5-nitro-3-hexeneamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+/-)-(E)-Ethyl-2-[(E)-hydroxyimino]-5-nitro-3-hexeneamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+/-)-(E)-Ethyl-2-[(E)-hydroxyimino]-5-nitro-3-hexeneamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5214186

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6809956

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for (+/-)-(E)-Ethyl-2-[(E)-hydroxyimino]-5-nitro-3-hexeneamide (HMDB0242267)

MOL for HMDB0242267 ((+/-)-(E)-Ethyl-2-[(E)-hydroxyimino]-5-nitro-3-hexeneamide)

3D MOL for HMDB0242267 ((+/-)-(E)-Ethyl-2-[(E)-hydroxyimino]-5-nitro-3-hexeneamide)

3D SDF for HMDB0242267 ((+/-)-(E)-Ethyl-2-[(E)-hydroxyimino]-5-nitro-3-hexeneamide)

3D-SDF for HMDB0242267 ((+/-)-(E)-Ethyl-2-[(E)-hydroxyimino]-5-nitro-3-hexeneamide)

PDB for HMDB0242267 ((+/-)-(E)-Ethyl-2-[(E)-hydroxyimino]-5-nitro-3-hexeneamide)

3D PDB for HMDB0242267 ((+/-)-(E)-Ethyl-2-[(E)-hydroxyimino]-5-nitro-3-hexeneamide)

SMILES for HMDB0242267 ((+/-)-(E)-Ethyl-2-[(E)-hydroxyimino]-5-nitro-3-hexeneamide)

INCHI for HMDB0242267 ((+/-)-(E)-Ethyl-2-[(E)-hydroxyimino]-5-nitro-3-hexeneamide)

Structure for HMDB0242267 ((+/-)-(E)-Ethyl-2-[(E)-hydroxyimino]-5-nitro-3-hexeneamide)

3D Structure for HMDB0242267 ((+/-)-(E)-Ethyl-2-[(E)-hydroxyimino]-5-nitro-3-hexeneamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra