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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-08-02 20:49:09 UTC

Update Date

2022-03-07 03:18:03 UTC

HMDB ID

HMDB0094801

Secondary Accession Numbers

HMDB94801

Metabolite Identification

Common Name

2-octenoylglycine

Description

2-amino-3-oxodec-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-oxodec-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

HMDB0094801
     RDKit          3D
2-octenoylglycine
 31 30  0  0  0  0  0  0  0  0999 V2000
   -5.0721    0.4106    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6220    0.0906    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178    1.3534    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655    1.1354   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7526    0.1058    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972   -0.0940    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198   -1.2719    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4694   -1.6431   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7341   -2.8146   -0.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403   -0.6306   -0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8098   -1.3577   -0.1831 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758    0.1638   -1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693    0.8502   -1.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7063    0.1065   -2.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5533   -0.4361    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1487    1.3030    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5770    0.6434   -0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478   -0.7029    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049   -0.2780   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2611    2.1591   -0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8772    1.6363    1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417    2.1159   -0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035    0.8005   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692    0.3929    1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664   -0.8599    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266    0.7712    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623   -2.0780    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528    0.0757    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001   -0.7047   -0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7964   -2.1217    0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208    0.8787   -2.4732 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  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 14 31  1  0
M  END


  Mrv1652308021722492D          

 14 13  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    2.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.9520    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  2  0  0  0  0
  7  8  1  4  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0094801

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NO3/c1-2-3-4-5-6-7-8(12)9(11)10(13)14/h6-7,9H,2-5,11H2,1H3,(H,13,14)

> <INCHI_KEY>
HNXMRPDBOJFZES-UHFFFAOYSA-N

> <FORMULA>
C10H17NO3

> <MOLECULAR_WEIGHT>
199.25

> <EXACT_MASS>
199.120843411

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.74125236608692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-0.10426982601372334

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.245420819959715

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.162893493876923

> <JCHEM_PKA_STRONGEST_BASIC>
7.171735543264136

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
54.2598

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0094801
     RDKit          3D
2-octenoylglycine
 31 30  0  0  0  0  0  0  0  0999 V2000
   -5.0721    0.4106    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6220    0.0906    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178    1.3534    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655    1.1354   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7526    0.1058    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972   -0.0940    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198   -1.2719    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4694   -1.6431   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7341   -2.8146   -0.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403   -0.6306   -0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8098   -1.3577   -0.1831 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758    0.1638   -1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693    0.8502   -1.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7063    0.1065   -2.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5533   -0.4361    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1487    1.3030    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5770    0.6434   -0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478   -0.7029    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049   -0.2780   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2611    2.1591   -0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8772    1.6363    1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417    2.1159   -0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035    0.8005   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692    0.3929    1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664   -0.8599    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266    0.7712    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623   -2.0780    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528    0.0757    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001   -0.7047   -0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7964   -2.1217    0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208    0.8787   -2.4732 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  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 14 31  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      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.978   3.644   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.312   4.414   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       7.645   4.414   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      10.312   1.334   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      10.312   5.954   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      11.646   3.644   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   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   13   14                                                  
CONECT   11    9                                                            
CONECT   12    8                                                            
CONECT   13   10                                                            
CONECT   14   10                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0094801
HETATM    1  C1  UNL     1      -5.072   0.411   0.368  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.622   0.091   0.040  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.818   1.353   0.215  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.365   1.135  -0.104  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.753   0.106   0.783  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.697  -0.094   0.466  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.120  -1.272   0.091  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.469  -1.643  -0.252  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.734  -2.815  -0.574  1.00  0.00           O  
HETATM   10  C9  UNL     1       3.540  -0.631  -0.220  1.00  0.00           C  
HETATM   11  N1  UNL     1       4.810  -1.358  -0.183  1.00  0.00           N  
HETATM   12  C10 UNL     1       3.576   0.164  -1.490  1.00  0.00           C  
HETATM   13  O2  UNL     1       2.569   0.850  -1.785  1.00  0.00           O  
HETATM   14  O3  UNL     1       4.706   0.106  -2.276  1.00  0.00           O  
HETATM   15  H1  UNL     1      -5.553  -0.436   0.904  1.00  0.00           H  
HETATM   16  H2  UNL     1      -5.149   1.303   1.020  1.00  0.00           H  
HETATM   17  H3  UNL     1      -5.577   0.643  -0.579  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.248  -0.703   0.751  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.505  -0.278  -0.996  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.261   2.159  -0.416  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.877   1.636   1.308  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.842   2.116  -0.066  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.304   0.800  -1.180  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.869   0.393   1.845  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.266  -0.860   0.658  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.327   0.771   0.581  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.362  -2.078   0.027  1.00  0.00           H  
HETATM   28  H14 UNL     1       3.453   0.076   0.615  1.00  0.00           H  
HETATM   29  H15 UNL     1       5.600  -0.705  -0.026  1.00  0.00           H  
HETATM   30  H16 UNL     1       4.796  -2.122   0.528  1.00  0.00           H  
HETATM   31  H17 UNL     1       5.321   0.879  -2.473  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7    7   26
CONECT    7    8   27
CONECT    8    9    9   10
CONECT   10   11   12   28
CONECT   11   29   30
CONECT   12   13   13   14
CONECT   14   31
END

HMDB0094801
     RDKit          3D
2-octenoylglycine
 31 30  0  0  0  0  0  0  0  0999 V2000
   -5.0721    0.4106    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6220    0.0906    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178    1.3534    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655    1.1354   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7526    0.1058    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972   -0.0940    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198   -1.2719    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4694   -1.6431   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7341   -2.8146   -0.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403   -0.6306   -0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8098   -1.3577   -0.1831 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758    0.1638   -1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693    0.8502   -1.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7063    0.1065   -2.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5533   -0.4361    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1487    1.3030    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5770    0.6434   -0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478   -0.7029    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049   -0.2780   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2611    2.1591   -0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8772    1.6363    1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417    2.1159   -0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035    0.8005   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692    0.3929    1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664   -0.8599    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266    0.7712    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623   -2.0780    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528    0.0757    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001   -0.7047   -0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7964   -2.1217    0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208    0.8787   -2.4732 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  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 14 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

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

Chemical Formula

C₁₀H₁₇NO₃

Average Molecular Weight

199.25

Monoisotopic Molecular Weight

199.120843411

IUPAC Name

2-amino-3-oxodec-4-enoic acid

Traditional Name

2-amino-3-oxodec-4-enoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC=CC(=O)C(N)C(O)=O

InChI Identifier

InChI=1S/C10H17NO3/c1-2-3-4-5-6-7-8(12)9(11)10(13)14/h6-7,9H,2-5,11H2,1H3,(H,13,14)

InChI Key

HNXMRPDBOJFZES-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
B'-hydroxy-alpha,beta-unsaturated-ketone
Beta-hydroxy ketone
Keto acid
Unsaturated fatty acid
1,3-dicarbonyl compound
Fatty acyl
Alpha,beta-unsaturated ketone
Alpha-aminoketone
Acryloyl-group
Enone
Amino acid
Ketone
Carboxylic acid
Monocarboxylic acid or derivatives
Amine
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Primary amine
Organic nitrogen compound
Primary aliphatic 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	-0.11	ALOGPS
logP	-0.1	ChemAxon
logS	-2.2	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	7	ChemAxon
Refractivity	54.26 m³·mol⁻¹	ChemAxon
Polarizability	21.74 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]+	148.466	30932474
DeepCCS	[M-H]-	144.445	30932474
DeepCCS	[M-2H]-	181.745	30932474
DeepCCS	[M+Na]+	157.436	30932474
AllCCS	[M+H]+	148.9	32859911
AllCCS	[M+H-H2O]+	145.2	32859911
AllCCS	[M+NH4]+	152.4	32859911
AllCCS	[M+Na]+	153.4	32859911
AllCCS	[M-H]-	147.2	32859911
AllCCS	[M+Na-2H]-	148.3	32859911
AllCCS	[M+HCOO]-	149.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-octenoylglycine	CCCCCC=CC(=O)C(N)C(O)=O	2740.1	Standard polar	33892256
2-octenoylglycine	CCCCCC=CC(=O)C(N)C(O)=O	1619.7	Standard non polar	33892256
2-octenoylglycine	CCCCCC=CC(=O)C(N)C(O)=O	1719.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-octenoylglycine,1TMS,isomer #1	CCCCCC=CC(=O)C(N)C(=O)O[Si](C)(C)C	1728.6	Semi standard non polar	33892256
2-octenoylglycine,1TMS,isomer #2	CCCCCC=CC(O[Si](C)(C)C)=C(N)C(=O)O	1897.5	Semi standard non polar	33892256
2-octenoylglycine,1TMS,isomer #3	CCCCCC=CC(=O)C(N[Si](C)(C)C)C(=O)O	1812.2	Semi standard non polar	33892256
2-octenoylglycine,2TMS,isomer #1	CCCCCC=CC(O[Si](C)(C)C)=C(N)C(=O)O[Si](C)(C)C	1873.7	Semi standard non polar	33892256
2-octenoylglycine,2TMS,isomer #1	CCCCCC=CC(O[Si](C)(C)C)=C(N)C(=O)O[Si](C)(C)C	1773.0	Standard non polar	33892256
2-octenoylglycine,2TMS,isomer #1	CCCCCC=CC(O[Si](C)(C)C)=C(N)C(=O)O[Si](C)(C)C	2733.9	Standard polar	33892256
2-octenoylglycine,2TMS,isomer #2	CCCCCC=CC(=O)C(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1839.4	Semi standard non polar	33892256
2-octenoylglycine,2TMS,isomer #2	CCCCCC=CC(=O)C(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1860.3	Standard non polar	33892256
2-octenoylglycine,2TMS,isomer #2	CCCCCC=CC(=O)C(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2083.5	Standard polar	33892256
2-octenoylglycine,2TMS,isomer #3	CCCCCC=CC(O[Si](C)(C)C)=C(N[Si](C)(C)C)C(=O)O	1981.9	Semi standard non polar	33892256
2-octenoylglycine,2TMS,isomer #3	CCCCCC=CC(O[Si](C)(C)C)=C(N[Si](C)(C)C)C(=O)O	1941.9	Standard non polar	33892256
2-octenoylglycine,2TMS,isomer #3	CCCCCC=CC(O[Si](C)(C)C)=C(N[Si](C)(C)C)C(=O)O	2358.7	Standard polar	33892256
2-octenoylglycine,2TMS,isomer #4	CCCCCC=CC(=O)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1941.6	Semi standard non polar	33892256
2-octenoylglycine,2TMS,isomer #4	CCCCCC=CC(=O)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1914.6	Standard non polar	33892256
2-octenoylglycine,2TMS,isomer #4	CCCCCC=CC(=O)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2193.4	Standard polar	33892256
2-octenoylglycine,3TMS,isomer #1	CCCCCC=CC(O[Si](C)(C)C)=C(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1974.5	Semi standard non polar	33892256
2-octenoylglycine,3TMS,isomer #1	CCCCCC=CC(O[Si](C)(C)C)=C(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1947.4	Standard non polar	33892256
2-octenoylglycine,3TMS,isomer #1	CCCCCC=CC(O[Si](C)(C)C)=C(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2274.8	Standard polar	33892256
2-octenoylglycine,3TMS,isomer #2	CCCCCC=CC(=O)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1962.4	Semi standard non polar	33892256
2-octenoylglycine,3TMS,isomer #2	CCCCCC=CC(=O)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1965.4	Standard non polar	33892256
2-octenoylglycine,3TMS,isomer #2	CCCCCC=CC(=O)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1968.6	Standard polar	33892256
2-octenoylglycine,3TMS,isomer #3	CCCCCC=CC(O[Si](C)(C)C)=C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2073.7	Semi standard non polar	33892256
2-octenoylglycine,3TMS,isomer #3	CCCCCC=CC(O[Si](C)(C)C)=C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1963.3	Standard non polar	33892256
2-octenoylglycine,3TMS,isomer #3	CCCCCC=CC(O[Si](C)(C)C)=C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2078.5	Standard polar	33892256
2-octenoylglycine,4TMS,isomer #1	CCCCCC=CC(O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2027.6	Semi standard non polar	33892256
2-octenoylglycine,4TMS,isomer #1	CCCCCC=CC(O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2004.4	Standard non polar	33892256
2-octenoylglycine,4TMS,isomer #1	CCCCCC=CC(O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1908.7	Standard polar	33892256
2-octenoylglycine,1TBDMS,isomer #1	CCCCCC=CC(=O)C(N)C(=O)O[Si](C)(C)C(C)(C)C	1962.6	Semi standard non polar	33892256
2-octenoylglycine,1TBDMS,isomer #2	CCCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(N)C(=O)O	2137.9	Semi standard non polar	33892256
2-octenoylglycine,1TBDMS,isomer #3	CCCCCC=CC(=O)C(N[Si](C)(C)C(C)(C)C)C(=O)O	2032.7	Semi standard non polar	33892256
2-octenoylglycine,2TBDMS,isomer #1	CCCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(N)C(=O)O[Si](C)(C)C(C)(C)C	2317.2	Semi standard non polar	33892256
2-octenoylglycine,2TBDMS,isomer #1	CCCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(N)C(=O)O[Si](C)(C)C(C)(C)C	2216.8	Standard non polar	33892256
2-octenoylglycine,2TBDMS,isomer #1	CCCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(N)C(=O)O[Si](C)(C)C(C)(C)C	2907.1	Standard polar	33892256
2-octenoylglycine,2TBDMS,isomer #2	CCCCCC=CC(=O)C(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2266.0	Semi standard non polar	33892256
2-octenoylglycine,2TBDMS,isomer #2	CCCCCC=CC(=O)C(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2306.2	Standard non polar	33892256
2-octenoylglycine,2TBDMS,isomer #2	CCCCCC=CC(=O)C(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2297.7	Standard polar	33892256
2-octenoylglycine,2TBDMS,isomer #3	CCCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(N[Si](C)(C)C(C)(C)C)C(=O)O	2434.0	Semi standard non polar	33892256
2-octenoylglycine,2TBDMS,isomer #3	CCCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(N[Si](C)(C)C(C)(C)C)C(=O)O	2363.5	Standard non polar	33892256
2-octenoylglycine,2TBDMS,isomer #3	CCCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(N[Si](C)(C)C(C)(C)C)C(=O)O	2517.0	Standard polar	33892256
2-octenoylglycine,2TBDMS,isomer #4	CCCCCC=CC(=O)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2371.9	Semi standard non polar	33892256
2-octenoylglycine,2TBDMS,isomer #4	CCCCCC=CC(=O)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2343.8	Standard non polar	33892256
2-octenoylglycine,2TBDMS,isomer #4	CCCCCC=CC(=O)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2349.7	Standard polar	33892256
2-octenoylglycine,3TBDMS,isomer #1	CCCCCC=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	2604.8	Semi standard non polar	33892256
2-octenoylglycine,3TBDMS,isomer #1	CCCCCC=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	2517.3	Standard non polar	33892256
2-octenoylglycine,3TBDMS,isomer #1	CCCCCC=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	2527.3	Standard polar	33892256
2-octenoylglycine,3TBDMS,isomer #2	CCCCCC=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	2627.8	Semi standard non polar	33892256
2-octenoylglycine,3TBDMS,isomer #2	CCCCCC=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	2565.6	Standard non polar	33892256
2-octenoylglycine,3TBDMS,isomer #2	CCCCCC=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	2281.7	Standard polar	33892256
2-octenoylglycine,3TBDMS,isomer #3	CCCCCC=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	2749.1	Semi standard non polar	33892256
2-octenoylglycine,3TBDMS,isomer #3	CCCCCC=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	2526.0	Standard non polar	33892256
2-octenoylglycine,3TBDMS,isomer #3	CCCCCC=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	2368.9	Standard polar	33892256
2-octenoylglycine,4TBDMS,isomer #1	CCCCCC=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	2885.8	Semi standard non polar	33892256
2-octenoylglycine,4TBDMS,isomer #1	CCCCCC=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	2708.6	Standard non polar	33892256
2-octenoylglycine,4TBDMS,isomer #1	CCCCCC=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	2352.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-octenoylglycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zi3-9400000000-5017c53a9f7181bd0a71	2017-09-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-octenoylglycine GC-MS (1 TMS) - 70eV, Positive	splash10-00b9-9510000000-9693873a4bcfc6a8e39f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-octenoylglycine 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-octenoylglycine 10V, Negative-QTOF	splash10-0002-0900000000-cd2e56fa202afb34e17b	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-octenoylglycine 20V, Negative-QTOF	splash10-00dj-3900000000-6fde67808a6815b9238f	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-octenoylglycine 40V, Negative-QTOF	splash10-00di-9100000000-ed2e071128f3af31f3d7	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-octenoylglycine 10V, Positive-QTOF	splash10-0ue9-1940000000-e1ea82db1153290592f3	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-octenoylglycine 20V, Positive-QTOF	splash10-0uei-5900000000-e276212887a47c5d7652	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-octenoylglycine 40V, Positive-QTOF	splash10-054o-9000000000-c64997bafcb8b97d6082	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-octenoylglycine 10V, Positive-QTOF	splash10-0udi-9350000000-8f12278f1c693fb8f2c4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-octenoylglycine 20V, Positive-QTOF	splash10-0a59-9300000000-209d52b6b9385846dda4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-octenoylglycine 40V, Positive-QTOF	splash10-0aou-9000000000-a5faccb7edb015b24a4a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-octenoylglycine 10V, Negative-QTOF	splash10-0002-3900000000-f20781fb229e1b28199a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-octenoylglycine 20V, Negative-QTOF	splash10-00di-9300000000-5e5090da631d3446d3d3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-octenoylglycine 40V, Negative-QTOF	splash10-00di-9000000000-0a1cd106f5f34e341295	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

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

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

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-octenoylglycine (HMDB0094801)

MOL for HMDB0094801 (2-octenoylglycine)

3D MOL for HMDB0094801 (2-octenoylglycine)

3D SDF for HMDB0094801 (2-octenoylglycine)

3D-SDF for HMDB0094801 (2-octenoylglycine)

PDB for HMDB0094801 (2-octenoylglycine)

3D PDB for HMDB0094801 (2-octenoylglycine)

SMILES for HMDB0094801 (2-octenoylglycine)

INCHI for HMDB0094801 (2-octenoylglycine)

Structure for HMDB0094801 (2-octenoylglycine)

3D Structure for HMDB0094801 (2-octenoylglycine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra