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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:54:38 UTC

Update Date

2021-09-26 23:00:14 UTC

HMDB ID

HMDB0249399

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-(2-Cyclohexylethylhydrazono)propionic acid

Description

2-(2-Cyclohexylethylhydrazono)propionic acid belongs to the class of organic compounds known as n-alkylated hydrazones. These are organonitrogen compounds containing a hydrazone group that is substituted with an alkyl group. They have the generic structure RNN=C(R')R\" (R= alkyl group; R',R\"= H or organyl group). Based on a literature review very few articles have been published on 2-(2-Cyclohexylethylhydrazono)propionic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(2-cyclohexylethylhydrazono)propionic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(2-Cyclohexylethylhydrazono)propionic acid 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

HMDB0249399
     RDKit          3D
2-(2-Cyclohexylethylhydrazono)propionic acid
 35 35  0  0  0  0  0  0  0  0999 V2000
    5.1126   -0.4898   -0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968   -0.1607   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6807   -0.5251   -0.6227 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441   -0.1764    0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497   -1.2586    0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162   -1.0014    1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803   -0.6771    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3667    0.5506   -0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699    1.0562   -1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7822    1.2835   -0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140   -0.0489    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9533   -0.3747    0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847    0.6127    1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039    0.9376    1.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9516    1.0398    1.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4859    0.3163   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8409   -0.6105    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739   -1.4067   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416    0.8213   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890   -2.1186   -0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838   -1.5181    1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6197   -0.2018    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659   -1.9136    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156   -1.5533   -0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974    0.3563   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1158    1.3701    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8065    0.3407   -2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543    2.0013   -1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6449    2.0343    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6065    1.5704   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0113    0.0100    0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -0.7754   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7050    0.5483    1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1230   -1.2519    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7955    1.2137    1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
 12  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 15 35  1  0
M  END


  Mrv1652309112105542D          

 15 15  0  0  0  0            999 V2000
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249399

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=NNCCC1CCCCC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N2O2/c1-9(11(14)15)13-12-8-7-10-5-3-2-4-6-10/h10,12H,2-8H2,1H3,(H,14,15)

> <INCHI_KEY>
IPGKROMWTLUUOT-UHFFFAOYSA-N

> <FORMULA>
C11H20N2O2

> <MOLECULAR_WEIGHT>
212.293

> <EXACT_MASS>
212.152477892

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
24.198301607623165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(2-cyclohexylethyl)hydrazin-1-ylidene]propanoic acid

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.4866340426666653

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.95504687977833

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.261155732549483

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2751861266071697

> <JCHEM_POLAR_SURFACE_AREA>
61.69

> <JCHEM_REFRACTIVITY>
69.28139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(2-cyclohexylethyl)hydrazin-1-ylidene]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249399
     RDKit          3D
2-(2-Cyclohexylethylhydrazono)propionic acid
 35 35  0  0  0  0  0  0  0  0999 V2000
    5.1126   -0.4898   -0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968   -0.1607   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6807   -0.5251   -0.6227 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441   -0.1764    0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497   -1.2586    0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162   -1.0014    1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803   -0.6771    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3667    0.5506   -0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699    1.0562   -1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7822    1.2835   -0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140   -0.0489    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9533   -0.3747    0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847    0.6127    1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039    0.9376    1.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9516    1.0398    1.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4859    0.3163   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8409   -0.6105    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739   -1.4067   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416    0.8213   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890   -2.1186   -0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838   -1.5181    1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6197   -0.2018    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659   -1.9136    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156   -1.5533   -0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974    0.3563   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1158    1.3701    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8065    0.3407   -2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543    2.0013   -1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6449    2.0343    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6065    1.5704   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0113    0.0100    0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -0.7754   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7050    0.5483    1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1230   -1.2519    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7955    1.2137    1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
 12  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 15 35  1  0
M  END

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       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.334   6.930   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.667  10.780   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    2   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0249399
HETATM    1  C1  UNL     1       5.113  -0.490  -0.699  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.797  -0.161  -0.102  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.681  -0.525  -0.623  1.00  0.00           N  
HETATM    4  N2  UNL     1       1.444  -0.176   0.002  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.750  -1.259   0.640  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.616  -1.001   1.141  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.680  -0.677   0.141  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.367   0.551  -0.637  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.570   1.056  -1.429  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.782   1.283  -0.593  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.114  -0.049   0.079  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.953  -0.375   0.963  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.785   0.613   1.133  1.00  0.00           C  
HETATM   14  O1  UNL     1       2.704   0.938   1.711  1.00  0.00           O  
HETATM   15  O2  UNL     1       4.952   1.040   1.751  1.00  0.00           O  
HETATM   16  H1  UNL     1       5.486   0.316  -1.376  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.841  -0.611   0.129  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.074  -1.407  -1.322  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.142   0.821  -0.024  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.789  -2.119  -0.074  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.384  -1.518   1.548  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.620  -0.202   1.936  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.966  -1.914   1.729  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.916  -1.553  -0.517  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.597   0.356  -1.421  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.116   1.370   0.057  1.00  0.00           H  
HETATM   27  H12 UNL     1      -2.807   0.341  -2.223  1.00  0.00           H  
HETATM   28  H13 UNL     1      -2.254   2.001  -1.897  1.00  0.00           H  
HETATM   29  H14 UNL     1      -3.645   2.034   0.197  1.00  0.00           H  
HETATM   30  H15 UNL     1      -4.606   1.570  -1.245  1.00  0.00           H  
HETATM   31  H16 UNL     1      -5.011   0.010   0.694  1.00  0.00           H  
HETATM   32  H17 UNL     1      -4.286  -0.775  -0.729  1.00  0.00           H  
HETATM   33  H18 UNL     1      -2.705   0.548   1.544  1.00  0.00           H  
HETATM   34  H19 UNL     1      -3.123  -1.252   1.612  1.00  0.00           H  
HETATM   35  H20 UNL     1       5.796   1.214   1.184  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3   13
CONECT    3    4
CONECT    4    5   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8   12   24
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11   29   30
CONECT   11   12   31   32
CONECT   12   33   34
CONECT   13   14   14   15
CONECT   15   35
END

HMDB0249399
     RDKit          3D
2-(2-Cyclohexylethylhydrazono)propionic acid
 35 35  0  0  0  0  0  0  0  0999 V2000
    5.1126   -0.4898   -0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968   -0.1607   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6807   -0.5251   -0.6227 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441   -0.1764    0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497   -1.2586    0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162   -1.0014    1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803   -0.6771    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3667    0.5506   -0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699    1.0562   -1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7822    1.2835   -0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140   -0.0489    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9533   -0.3747    0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847    0.6127    1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039    0.9376    1.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9516    1.0398    1.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4859    0.3163   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8409   -0.6105    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739   -1.4067   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416    0.8213   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890   -2.1186   -0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838   -1.5181    1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6197   -0.2018    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659   -1.9136    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156   -1.5533   -0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974    0.3563   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1158    1.3701    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8065    0.3407   -2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543    2.0013   -1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6449    2.0343    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6065    1.5704   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0113    0.0100    0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -0.7754   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7050    0.5483    1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1230   -1.2519    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7955    1.2137    1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
 12  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 15 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(2-Cyclohexylethylhydrazono)propionate	Generator
2-[2-(2-Cyclohexylethyl)hydrazin-1-ylidene]propanoate	HMDB

Chemical Formula

C₁₁H₂₀N₂O₂

Average Molecular Weight

212.293

Monoisotopic Molecular Weight

212.152477892

IUPAC Name

2-[2-(2-cyclohexylethyl)hydrazin-1-ylidene]propanoic acid

Traditional Name

2-[2-(2-cyclohexylethyl)hydrazin-1-ylidene]propanoic acid

CAS Registry Number

Not Available

SMILES

CC(=NNCCC1CCCCC1)C(O)=O

InChI Identifier

InChI=1S/C11H20N2O2/c1-9(11(14)15)13-12-8-7-10-5-3-2-4-6-10/h10,12H,2-8H2,1H3,(H,14,15)

InChI Key

IPGKROMWTLUUOT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-alkylated hydrazones. These are organonitrogen compounds containing a hydrazone group that is substituted with an alkyl group. They have the generic structure RNN=C(R')R\" (R= alkyl group; R',R\"= H or organyl group).

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Hydrazines and derivatives

Direct Parent

N-alkylated hydrazones

Alternative Parents

Substituents

N-alkylated hydrazone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	1.93	ALOGPS
logP	2.49	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	4.26	ChemAxon
pKa (Strongest Basic)	-0.28	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	61.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	69.28 m³·mol⁻¹	ChemAxon
Polarizability	24.2 Å³	ChemAxon
Number of Rings	1	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]+	147.661	30932474
DeepCCS	[M-H]-	143.68	30932474
DeepCCS	[M-2H]-	181.224	30932474
DeepCCS	[M+Na]+	156.888	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(2-Cyclohexylethylhydrazono)propionic acid	CC(=NNCCC1CCCCC1)C(O)=O	2436.2	Standard polar	33892256
2-(2-Cyclohexylethylhydrazono)propionic acid	CC(=NNCCC1CCCCC1)C(O)=O	1801.5	Standard non polar	33892256
2-(2-Cyclohexylethylhydrazono)propionic acid	CC(=NNCCC1CCCCC1)C(O)=O	1887.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(2-Cyclohexylethylhydrazono)propionic acid,2TMS,isomer #1	CC(=NN(CCC1CCCCC1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1923.1	Semi standard non polar	33892256
2-(2-Cyclohexylethylhydrazono)propionic acid,2TMS,isomer #1	CC(=NN(CCC1CCCCC1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1904.3	Standard non polar	33892256
2-(2-Cyclohexylethylhydrazono)propionic acid,2TMS,isomer #1	CC(=NN(CCC1CCCCC1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2406.5	Standard polar	33892256
2-(2-Cyclohexylethylhydrazono)propionic acid,2TBDMS,isomer #1	CC(=NN(CCC1CCCCC1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2381.5	Semi standard non polar	33892256
2-(2-Cyclohexylethylhydrazono)propionic acid,2TBDMS,isomer #1	CC(=NN(CCC1CCCCC1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2298.0	Standard non polar	33892256
2-(2-Cyclohexylethylhydrazono)propionic acid,2TBDMS,isomer #1	CC(=NN(CCC1CCCCC1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2593.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2-Cyclohexylethylhydrazono)propionic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-015c-9600000000-05ad10ccafaf05a19add	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2-Cyclohexylethylhydrazono)propionic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2-Cyclohexylethylhydrazono)propionic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2-Cyclohexylethylhydrazono)propionic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2-Cyclohexylethylhydrazono)propionic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2-Cyclohexylethylhydrazono)propionic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Cyclohexylethylhydrazono)propionic acid 10V, Positive-QTOF	splash10-03di-2930000000-ab02304ff2dd17591de8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Cyclohexylethylhydrazono)propionic acid 20V, Positive-QTOF	splash10-0059-9800000000-4cc5d5d75bc9cee4b1dc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Cyclohexylethylhydrazono)propionic acid 40V, Positive-QTOF	splash10-053r-9300000000-e677fb344fc35f3f2880	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Cyclohexylethylhydrazono)propionic acid 10V, Negative-QTOF	splash10-03di-5590000000-73882a002d147aa10456	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Cyclohexylethylhydrazono)propionic acid 20V, Negative-QTOF	splash10-000f-9400000000-ee3372dfab035f0649bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Cyclohexylethylhydrazono)propionic acid 40V, Negative-QTOF	splash10-0006-9200000000-c0fec005e3bdc1ac95d4	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

23352394

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129685

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 2-(2-Cyclohexylethylhydrazono)propionic acid (HMDB0249399)

MOL for HMDB0249399 (2-(2-Cyclohexylethylhydrazono)propionic acid)

3D MOL for HMDB0249399 (2-(2-Cyclohexylethylhydrazono)propionic acid)

3D SDF for HMDB0249399 (2-(2-Cyclohexylethylhydrazono)propionic acid)

3D-SDF for HMDB0249399 (2-(2-Cyclohexylethylhydrazono)propionic acid)

PDB for HMDB0249399 (2-(2-Cyclohexylethylhydrazono)propionic acid)

3D PDB for HMDB0249399 (2-(2-Cyclohexylethylhydrazono)propionic acid)

SMILES for HMDB0249399 (2-(2-Cyclohexylethylhydrazono)propionic acid)

INCHI for HMDB0249399 (2-(2-Cyclohexylethylhydrazono)propionic acid)

Structure for HMDB0249399 (2-(2-Cyclohexylethylhydrazono)propionic acid)

3D Structure for HMDB0249399 (2-(2-Cyclohexylethylhydrazono)propionic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra