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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-08-02 20:49:26 UTC

Update Date

2022-09-22 18:34:30 UTC

HMDB ID

HMDB0094807

Secondary Accession Numbers

HMDB94807

Metabolite Identification

Common Name

2-nonenoylglycine

Description

2-amino-3-oxoundec-4-enoic acid 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). 2-amino-3-oxoundec-4-enoic acid is a very strong basic compound (based on its pKa).

Structure

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

HMDB0094807
     RDKit          3D
2-nonenoylglycine
 34 33  0  0  0  0  0  0  0  0999 V2000
    5.6160   -0.4202    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5371   -0.6642   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452    0.0415   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395   -0.2587   -1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452    0.4156   -0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696   -0.0495    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132    0.7046    0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700    0.1051    0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2809    0.8825    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1839    2.1427    0.9143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6234    0.2137    1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4145   -1.2125    0.9071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4351    0.6958   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7133    1.9095   -0.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8613   -0.2018   -1.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2263   -1.3281    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389    0.4635    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208   -0.1963    1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327   -1.7285   -0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649   -0.2047   -1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    1.1245   -0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794   -0.4150    0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465   -1.3333   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057    0.1530   -2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    1.5003   -0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688    0.2869   -1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0409    0.3382    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188   -1.1265    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407    1.7832    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365   -0.9672    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0800    0.4533    1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906   -1.5583    1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9963   -1.4878   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9097   -0.0612   -2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 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
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 15 34  1  0
M  END


  Mrv1652308021722492D          

 15 14  0  0  0  0            999 V2000
    1.7605    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
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    3.0789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  9  1  4  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  2  0  0  0  0
 14 11  2  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0094807

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC=CC(=O)C(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H19NO3/c1-2-3-4-5-6-7-8-9(13)10(12)11(14)15/h7-8,10H,2-6,12H2,1H3,(H,14,15)

> <INCHI_KEY>
HQZQOJTXTXQLPE-UHFFFAOYSA-N

> <FORMULA>
C11H19NO3

> <MOLECULAR_WEIGHT>
213.277

> <EXACT_MASS>
213.136493476

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.351895186156327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-3-oxoundec-4-enoic acid

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
0.34029883898627966

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.245420874428639

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1628934938768865

> <JCHEM_PKA_STRONGEST_BASIC>
7.17173554326438

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
58.8608

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-oxoundec-4-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0094807
     RDKit          3D
2-nonenoylglycine
 34 33  0  0  0  0  0  0  0  0999 V2000
    5.6160   -0.4202    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5371   -0.6642   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452    0.0415   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395   -0.2587   -1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452    0.4156   -0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696   -0.0495    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132    0.7046    0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700    0.1051    0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2809    0.8825    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1839    2.1427    0.9143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6234    0.2137    1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4145   -1.2125    0.9071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4351    0.6958   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7133    1.9095   -0.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8613   -0.2018   -1.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2263   -1.3281    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389    0.4635    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208   -0.1963    1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327   -1.7285   -0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649   -0.2047   -1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    1.1245   -0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794   -0.4150    0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465   -1.3333   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057    0.1530   -2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    1.5003   -0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688    0.2869   -1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0409    0.3382    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188   -1.1265    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407    1.7832    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365   -0.9672    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0800    0.4533    1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906   -1.5583    1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9963   -1.4878   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9097   -0.0612   -2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 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
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 15 34  1  0
M  END

HEADER    PROTEIN                                 02-AUG-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-AUG-17         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.956   4.977   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.289   5.747   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      12.622   5.747   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      15.289   2.667   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      15.289   7.287   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      16.623   4.977   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   14   15                                                  
CONECT   12   10                                                            
CONECT   13    9                                                            
CONECT   14   11                                                            
CONECT   15   11                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0094807
HETATM    1  C1  UNL     1       5.616  -0.420   0.470  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.537  -0.664  -0.572  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.245   0.042  -0.180  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.239  -0.259  -1.271  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.945   0.416  -0.937  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.370  -0.050   0.369  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.913   0.705   0.564  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.070   0.105   0.679  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.281   0.883   0.866  1.00  0.00           C  
HETATM   10  O1  UNL     1      -3.184   2.143   0.914  1.00  0.00           O  
HETATM   11  C10 UNL     1      -4.623   0.214   1.001  1.00  0.00           C  
HETATM   12  N1  UNL     1      -4.414  -1.213   0.907  1.00  0.00           N  
HETATM   13  C11 UNL     1      -5.435   0.696  -0.133  1.00  0.00           C  
HETATM   14  O2  UNL     1      -5.713   1.909  -0.211  1.00  0.00           O  
HETATM   15  O3  UNL     1      -5.861  -0.202  -1.069  1.00  0.00           O  
HETATM   16  H1  UNL     1       6.226  -1.328   0.590  1.00  0.00           H  
HETATM   17  H2  UNL     1       6.239   0.464   0.158  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.121  -0.196   1.421  1.00  0.00           H  
HETATM   19  H4  UNL     1       4.333  -1.729  -0.696  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.865  -0.205  -1.523  1.00  0.00           H  
HETATM   21  H6  UNL     1       3.404   1.124  -0.076  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.879  -0.415   0.762  1.00  0.00           H  
HETATM   23  H8  UNL     1       2.046  -1.333  -1.376  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.606   0.153  -2.239  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.149   1.500  -0.839  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.169   0.287  -1.709  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.041   0.338   1.189  1.00  0.00           H  
HETATM   28  H13 UNL     1       0.219  -1.127   0.429  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.841   1.783   0.607  1.00  0.00           H  
HETATM   30  H15 UNL     1      -2.136  -0.967   0.636  1.00  0.00           H  
HETATM   31  H16 UNL     1      -5.080   0.453   1.984  1.00  0.00           H  
HETATM   32  H17 UNL     1      -3.791  -1.558   1.664  1.00  0.00           H  
HETATM   33  H18 UNL     1      -3.996  -1.488  -0.008  1.00  0.00           H  
HETATM   34  H19 UNL     1      -5.910  -0.061  -2.059  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8    8   29
CONECT    8    9   30
CONECT    9   10   10   11
CONECT   11   12   13   31
CONECT   12   32   33
CONECT   13   14   14   15
CONECT   15   34
END

HMDB0094807
     RDKit          3D
2-nonenoylglycine
 34 33  0  0  0  0  0  0  0  0999 V2000
    5.6160   -0.4202    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5371   -0.6642   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452    0.0415   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395   -0.2587   -1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452    0.4156   -0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696   -0.0495    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132    0.7046    0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700    0.1051    0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2809    0.8825    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1839    2.1427    0.9143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6234    0.2137    1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4145   -1.2125    0.9071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4351    0.6958   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7133    1.9095   -0.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8613   -0.2018   -1.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2263   -1.3281    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389    0.4635    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208   -0.1963    1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327   -1.7285   -0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649   -0.2047   -1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    1.1245   -0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794   -0.4150    0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465   -1.3333   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057    0.1530   -2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    1.5003   -0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688    0.2869   -1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0409    0.3382    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188   -1.1265    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407    1.7832    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365   -0.9672    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0800    0.4533    1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906   -1.5583    1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9963   -1.4878   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9097   -0.0612   -2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 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
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 15 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Amino-3-oxoundec-4-enoate	Generator

Chemical Formula

C₁₁H₁₉NO₃

Average Molecular Weight

213.277

Monoisotopic Molecular Weight

213.136493476

IUPAC Name

2-amino-3-oxoundec-4-enoic acid

Traditional Name

2-amino-3-oxoundec-4-enoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCC=CC(=O)C(N)C(O)=O

InChI Identifier

InChI=1S/C11H19NO3/c1-2-3-4-5-6-7-8-9(13)10(12)11(14)15/h7-8,10H,2-6,12H2,1H3,(H,14,15)

InChI Key

HQZQOJTXTXQLPE-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).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Medium-chain keto acid
Amino fatty acid
Beta-keto acid
Branched fatty acid
Methyl-branched fatty acid
B'-hydroxy-alpha,beta-unsaturated-ketone
1,3-dicarbonyl compound
Unsaturated fatty acid
Fatty acyl
Beta-hydroxy ketone
Keto acid
Alpha,beta-unsaturated ketone
Alpha-aminoketone
Acryloyl-group
Enone
Amino acid
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Organopnictogen compound
Organic oxygen compound
Primary aliphatic amine
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Amine
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 20971021)

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	0.15	ALOGPS
logP	0.34	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.16	ChemAxon
pKa (Strongest Basic)	7.17	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	80.39 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	58.86 m³·mol⁻¹	ChemAxon
Polarizability	24.35 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]+	154.25	30932474
DeepCCS	[M-H]-	150.23	30932474
DeepCCS	[M-2H]-	187.81	30932474
DeepCCS	[M+Na]+	163.474	30932474
AllCCS	[M+H]+	153.1	32859911
AllCCS	[M+H-H2O]+	149.5	32859911
AllCCS	[M+NH4]+	156.5	32859911
AllCCS	[M+Na]+	157.5	32859911
AllCCS	[M-H]-	151.9	32859911
AllCCS	[M+Na-2H]-	153.0	32859911
AllCCS	[M+HCOO]-	154.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-nonenoylglycine	CCCCCCC=CC(=O)C(N)C(O)=O	2874.8	Standard polar	33892256
2-nonenoylglycine	CCCCCCC=CC(=O)C(N)C(O)=O	1699.3	Standard non polar	33892256
2-nonenoylglycine	CCCCCCC=CC(=O)C(N)C(O)=O	1805.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-nonenoylglycine,1TMS,isomer #1	CCCCCCC=CC(=O)C(N)C(=O)O[Si](C)(C)C	1823.4	Semi standard non polar	33892256
2-nonenoylglycine,1TMS,isomer #2	CCCCCCC=CC(O[Si](C)(C)C)=C(N)C(=O)O	1992.8	Semi standard non polar	33892256
2-nonenoylglycine,1TMS,isomer #3	CCCCCCC=CC(=O)C(N[Si](C)(C)C)C(=O)O	1906.9	Semi standard non polar	33892256
2-nonenoylglycine,2TMS,isomer #1	CCCCCCC=CC(O[Si](C)(C)C)=C(N)C(=O)O[Si](C)(C)C	1973.6	Semi standard non polar	33892256
2-nonenoylglycine,2TMS,isomer #1	CCCCCCC=CC(O[Si](C)(C)C)=C(N)C(=O)O[Si](C)(C)C	1860.5	Standard non polar	33892256
2-nonenoylglycine,2TMS,isomer #1	CCCCCCC=CC(O[Si](C)(C)C)=C(N)C(=O)O[Si](C)(C)C	2854.1	Standard polar	33892256
2-nonenoylglycine,2TMS,isomer #2	CCCCCCC=CC(=O)C(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1933.9	Semi standard non polar	33892256
2-nonenoylglycine,2TMS,isomer #2	CCCCCCC=CC(=O)C(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1955.3	Standard non polar	33892256
2-nonenoylglycine,2TMS,isomer #2	CCCCCCC=CC(=O)C(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2178.7	Standard polar	33892256
2-nonenoylglycine,2TMS,isomer #3	CCCCCCC=CC(O[Si](C)(C)C)=C(N[Si](C)(C)C)C(=O)O	2071.0	Semi standard non polar	33892256
2-nonenoylglycine,2TMS,isomer #3	CCCCCCC=CC(O[Si](C)(C)C)=C(N[Si](C)(C)C)C(=O)O	2031.2	Standard non polar	33892256
2-nonenoylglycine,2TMS,isomer #3	CCCCCCC=CC(O[Si](C)(C)C)=C(N[Si](C)(C)C)C(=O)O	2451.0	Standard polar	33892256
2-nonenoylglycine,2TMS,isomer #4	CCCCCCC=CC(=O)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2032.4	Semi standard non polar	33892256
2-nonenoylglycine,2TMS,isomer #4	CCCCCCC=CC(=O)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2007.4	Standard non polar	33892256
2-nonenoylglycine,2TMS,isomer #4	CCCCCCC=CC(=O)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2285.1	Standard polar	33892256
2-nonenoylglycine,3TMS,isomer #1	CCCCCCC=CC(O[Si](C)(C)C)=C(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2064.3	Semi standard non polar	33892256
2-nonenoylglycine,3TMS,isomer #1	CCCCCCC=CC(O[Si](C)(C)C)=C(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2035.0	Standard non polar	33892256
2-nonenoylglycine,3TMS,isomer #1	CCCCCCC=CC(O[Si](C)(C)C)=C(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2371.1	Standard polar	33892256
2-nonenoylglycine,3TMS,isomer #2	CCCCCCC=CC(=O)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2056.2	Semi standard non polar	33892256
2-nonenoylglycine,3TMS,isomer #2	CCCCCCC=CC(=O)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2060.9	Standard non polar	33892256
2-nonenoylglycine,3TMS,isomer #2	CCCCCCC=CC(=O)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2056.9	Standard polar	33892256
2-nonenoylglycine,3TMS,isomer #3	CCCCCCC=CC(O[Si](C)(C)C)=C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2159.8	Semi standard non polar	33892256
2-nonenoylglycine,3TMS,isomer #3	CCCCCCC=CC(O[Si](C)(C)C)=C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2051.1	Standard non polar	33892256
2-nonenoylglycine,3TMS,isomer #3	CCCCCCC=CC(O[Si](C)(C)C)=C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2168.2	Standard polar	33892256
2-nonenoylglycine,4TMS,isomer #1	CCCCCCC=CC(O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2114.9	Semi standard non polar	33892256
2-nonenoylglycine,4TMS,isomer #1	CCCCCCC=CC(O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2081.2	Standard non polar	33892256
2-nonenoylglycine,4TMS,isomer #1	CCCCCCC=CC(O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1988.2	Standard polar	33892256
2-nonenoylglycine,1TBDMS,isomer #1	CCCCCCC=CC(=O)C(N)C(=O)O[Si](C)(C)C(C)(C)C	2054.8	Semi standard non polar	33892256
2-nonenoylglycine,1TBDMS,isomer #2	CCCCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(N)C(=O)O	2233.5	Semi standard non polar	33892256
2-nonenoylglycine,1TBDMS,isomer #3	CCCCCCC=CC(=O)C(N[Si](C)(C)C(C)(C)C)C(=O)O	2125.2	Semi standard non polar	33892256
2-nonenoylglycine,2TBDMS,isomer #1	CCCCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(N)C(=O)O[Si](C)(C)C(C)(C)C	2415.2	Semi standard non polar	33892256
2-nonenoylglycine,2TBDMS,isomer #1	CCCCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(N)C(=O)O[Si](C)(C)C(C)(C)C	2301.8	Standard non polar	33892256
2-nonenoylglycine,2TBDMS,isomer #1	CCCCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(N)C(=O)O[Si](C)(C)C(C)(C)C	3015.0	Standard polar	33892256
2-nonenoylglycine,2TBDMS,isomer #2	CCCCCCC=CC(=O)C(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2360.7	Semi standard non polar	33892256
2-nonenoylglycine,2TBDMS,isomer #2	CCCCCCC=CC(=O)C(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2397.2	Standard non polar	33892256
2-nonenoylglycine,2TBDMS,isomer #2	CCCCCCC=CC(=O)C(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2385.6	Standard polar	33892256
2-nonenoylglycine,2TBDMS,isomer #3	CCCCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(N[Si](C)(C)C(C)(C)C)C(=O)O	2527.7	Semi standard non polar	33892256
2-nonenoylglycine,2TBDMS,isomer #3	CCCCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(N[Si](C)(C)C(C)(C)C)C(=O)O	2450.4	Standard non polar	33892256
2-nonenoylglycine,2TBDMS,isomer #3	CCCCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(N[Si](C)(C)C(C)(C)C)C(=O)O	2605.9	Standard polar	33892256
2-nonenoylglycine,2TBDMS,isomer #4	CCCCCCC=CC(=O)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2464.5	Semi standard non polar	33892256
2-nonenoylglycine,2TBDMS,isomer #4	CCCCCCC=CC(=O)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2433.2	Standard non polar	33892256
2-nonenoylglycine,2TBDMS,isomer #4	CCCCCCC=CC(=O)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2437.7	Standard polar	33892256
2-nonenoylglycine,3TBDMS,isomer #1	CCCCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2698.1	Semi standard non polar	33892256
2-nonenoylglycine,3TBDMS,isomer #1	CCCCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2592.6	Standard non polar	33892256
2-nonenoylglycine,3TBDMS,isomer #1	CCCCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2610.8	Standard polar	33892256
2-nonenoylglycine,3TBDMS,isomer #2	CCCCCCC=CC(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2722.1	Semi standard non polar	33892256
2-nonenoylglycine,3TBDMS,isomer #2	CCCCCCC=CC(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2648.1	Standard non polar	33892256
2-nonenoylglycine,3TBDMS,isomer #2	CCCCCCC=CC(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2358.7	Standard polar	33892256
2-nonenoylglycine,3TBDMS,isomer #3	CCCCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2840.4	Semi standard non polar	33892256
2-nonenoylglycine,3TBDMS,isomer #3	CCCCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2599.5	Standard non polar	33892256
2-nonenoylglycine,3TBDMS,isomer #3	CCCCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2448.6	Standard polar	33892256
2-nonenoylglycine,4TBDMS,isomer #1	CCCCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2973.0	Semi standard non polar	33892256
2-nonenoylglycine,4TBDMS,isomer #1	CCCCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2778.2	Standard non polar	33892256
2-nonenoylglycine,4TBDMS,isomer #1	CCCCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2422.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-nonenoylglycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gic-9600000000-11ad055492c7cfa8b8b3	2017-09-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-nonenoylglycine GC-MS (1 TMS) - 70eV, Positive	splash10-00y1-9520000000-216b541401f364e4d6a7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-nonenoylglycine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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-nonenoylglycine 10V, Negative-QTOF	splash10-03di-0890000000-1e867ed28f13f17fea2a	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-nonenoylglycine 20V, Negative-QTOF	splash10-02g9-2910000000-a4fab69962ceebbc1ea7	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-nonenoylglycine 40V, Negative-QTOF	splash10-05fr-9200000000-3f26e080367f81b61bfc	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-nonenoylglycine 10V, Positive-QTOF	splash10-01ot-2940000000-10377b6a7b43a4c05a89	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-nonenoylglycine 20V, Positive-QTOF	splash10-0uxs-5900000000-c8d31931de84fef15588	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-nonenoylglycine 40V, Positive-QTOF	splash10-054o-9100000000-9dfbcd5775414ebf3306	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-nonenoylglycine 10V, Negative-QTOF	splash10-0229-9160000000-763ca4fc68408c2f77f6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-nonenoylglycine 20V, Negative-QTOF	splash10-00di-9610000000-4276069a21604ec135f3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-nonenoylglycine 40V, Negative-QTOF	splash10-00di-9000000000-75198e40cf2e3ba356c9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-nonenoylglycine 10V, Positive-QTOF	splash10-03di-7970000000-949faca9e5986e9505a5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-nonenoylglycine 20V, Positive-QTOF	splash10-0api-9200000000-3d5bc139008b719f6908	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-nonenoylglycine 40V, Positive-QTOF	splash10-0693-9000000000-bf00679883b8d95a1db0	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (24-38years old)	Not Specified	Normal	20971021	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for 2-nonenoylglycine (HMDB0094807)

MOL for HMDB0094807 (2-nonenoylglycine)

3D MOL for HMDB0094807 (2-nonenoylglycine)

3D SDF for HMDB0094807 (2-nonenoylglycine)

3D-SDF for HMDB0094807 (2-nonenoylglycine)

PDB for HMDB0094807 (2-nonenoylglycine)

3D PDB for HMDB0094807 (2-nonenoylglycine)

SMILES for HMDB0094807 (2-nonenoylglycine)

INCHI for HMDB0094807 (2-nonenoylglycine)

Structure for HMDB0094807 (2-nonenoylglycine)

3D Structure for HMDB0094807 (2-nonenoylglycine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra