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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-08-02 20:48:28 UTC

Update Date

2022-03-07 03:18:03 UTC

HMDB ID

HMDB0094786

Secondary Accession Numbers

HMDB94786

Metabolite Identification

Common Name

2,3-octadienoylglycine

Description

2,3-octadienoylglycine is classified as a member of the n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. 2,3-octadienoylglycine is considered to be a practically insoluble (in water) and a weak acidic compound. 2,3-octadienoylglycine can be found in urine.

Structure

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

HMDB0094786
     RDKit          3D
2,3-octadienoylglycine
 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.6917    1.7503    0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8691    0.8760   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584   -0.4437   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528   -0.2296   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654   -1.5540    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942   -1.7488   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875   -1.8036   -1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715   -1.3983   -0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0495   -2.3790    0.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.1504   -0.0811 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8454    0.2083    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6067    1.3768    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5890    1.7827    0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2122    1.9744   -0.9339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9011    2.4876    0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544    1.1356    1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6263    2.3094    1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9410    0.6511   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5601    1.3816   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2872   -1.0328   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5739   -0.9582    0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860    0.3885    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596    0.3341   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4175   -2.4006    0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2681   -2.1427   -2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104   -3.1046    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378    0.3655    1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678   -0.6437    0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3532    2.9679   -1.0549 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  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 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
  7 25  1  0
  9 26  1  0
 11 27  1  0
 11 28  1  0
 14 29  1  0
M  END


  Mrv1652308021722482D          

 14 13  0  0  0  0            999 V2000
    5.3625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    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  2  0  0  0  0
  7  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  4  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0094786

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC=C=CC(O)=NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h5,7H,2-4,8H2,1H3,(H,11,12)(H,13,14)

> <INCHI_KEY>
VXFXBBXBCRQPGC-UHFFFAOYSA-N

> <FORMULA>
C10H15NO3

> <MOLECULAR_WEIGHT>
197.234

> <EXACT_MASS>
197.105193347

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.861838902455577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1-hydroxyocta-2,3-dien-1-ylidene)amino]acetic acid

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
2.0865292118988417

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.23633905560078

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.757428860115465

> <JCHEM_PKA_STRONGEST_BASIC>
1.9306694349972076

> <JCHEM_POLAR_SURFACE_AREA>
69.89

> <JCHEM_REFRACTIVITY>
54.3748

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1-hydroxyocta-2,3-dien-1-ylidene)amino]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0094786
     RDKit          3D
2,3-octadienoylglycine
 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.6917    1.7503    0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8691    0.8760   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584   -0.4437   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528   -0.2296   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654   -1.5540    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942   -1.7488   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875   -1.8036   -1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715   -1.3983   -0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0495   -2.3790    0.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.1504   -0.0811 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8454    0.2083    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6067    1.3768    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5890    1.7827    0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2122    1.9744   -0.9339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9011    2.4876    0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544    1.1356    1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6263    2.3094    1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9410    0.6511   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5601    1.3816   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2872   -1.0328   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5739   -0.9582    0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860    0.3885    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596    0.3341   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4175   -2.4006    0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2681   -2.1427   -2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104   -3.1046    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378    0.3655    1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678   -0.6437    0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3532    2.9679   -1.0549 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  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 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
  7 25  1  0
  9 26  1  0
 11 27  1  0
 11 28  1  0
 14 29  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      10.010   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.700   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.390   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -3.080  -2.667   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -3.080   0.000   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    9                                                       
CONECT    8   10   11                                                       
CONECT    9    7   11   12                                                  
CONECT   10    8   13   14                                                  
CONECT   11    8    9                                                       
CONECT   12    9                                                            
CONECT   13   10                                                            
CONECT   14   10                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0094786
HETATM    1  C1  UNL     1      -3.692   1.750   0.782  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.869   0.876  -0.425  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.158  -0.444  -0.252  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.653  -0.230  -0.043  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.065  -1.554   0.112  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.094  -1.749  -0.477  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.287  -1.804  -1.033  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.372  -1.398  -0.197  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.049  -2.379   0.523  1.00  0.00           O  
HETATM   10  N1  UNL     1       2.751  -0.150  -0.081  1.00  0.00           N  
HETATM   11  C9  UNL     1       3.845   0.208   0.770  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.607   1.377   0.252  1.00  0.00           C  
HETATM   13  O2  UNL     1       5.589   1.783   0.915  1.00  0.00           O  
HETATM   14  O3  UNL     1       4.212   1.974  -0.934  1.00  0.00           O  
HETATM   15  H1  UNL     1      -2.901   2.488   0.574  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.454   1.136   1.665  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.626   2.309   1.039  1.00  0.00           H  
HETATM   18  H4  UNL     1      -4.941   0.651  -0.534  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.560   1.382  -1.370  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.287  -1.033  -1.184  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.574  -0.958   0.619  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.586   0.389   0.893  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.260   0.334  -0.884  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.418  -2.401   0.627  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.268  -2.143  -2.029  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.510  -3.105   0.935  1.00  0.00           H  
HETATM   27  H13 UNL     1       3.538   0.366   1.828  1.00  0.00           H  
HETATM   28  H14 UNL     1       4.568  -0.644   0.791  1.00  0.00           H  
HETATM   29  H15 UNL     1       4.353   2.968  -1.055  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    6   24
CONECT    6    7    7
CONECT    7    8   25
CONECT    8    9   10   10
CONECT    9   26
CONECT   10   11
CONECT   11   12   27   28
CONECT   12   13   13   14
CONECT   14   29
END

HMDB0094786
     RDKit          3D
2,3-octadienoylglycine
 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.6917    1.7503    0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8691    0.8760   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584   -0.4437   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528   -0.2296   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654   -1.5540    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942   -1.7488   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875   -1.8036   -1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715   -1.3983   -0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0495   -2.3790    0.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.1504   -0.0811 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8454    0.2083    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6067    1.3768    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5890    1.7827    0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2122    1.9744   -0.9339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9011    2.4876    0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544    1.1356    1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6263    2.3094    1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9410    0.6511   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5601    1.3816   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2872   -1.0328   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5739   -0.9582    0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860    0.3885    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596    0.3341   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4175   -2.4006    0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2681   -2.1427   -2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104   -3.1046    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378    0.3655    1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678   -0.6437    0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3532    2.9679   -1.0549 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  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 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
  7 25  1  0
  9 26  1  0
 11 27  1  0
 11 28  1  0
 14 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(1-Hydroxyocta-2,3-dien-1-ylidene)amino]acetate	HMDB

Chemical Formula

C₁₀H₁₅NO₃

Average Molecular Weight

197.234

Monoisotopic Molecular Weight

197.105193347

IUPAC Name

2-[(1-hydroxyocta-2,3-dien-1-ylidene)amino]acetic acid

Traditional Name

[(1-hydroxyocta-2,3-dien-1-ylidene)amino]acetic acid

CAS Registry Number

Not Available

SMILES

CCCCC=C=CC(O)=NCC(O)=O

InChI Identifier

InChI=1S/C10H15NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h5,7H,2-4,8H2,1H3,(H,11,12)(H,13,14)

InChI Key

VXFXBBXBCRQPGC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

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	2.08	ALOGPS
logP	2.09	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.76	ChemAxon
pKa (Strongest Basic)	1.93	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.89 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	54.37 m³·mol⁻¹	ChemAxon
Polarizability	21.86 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
DarkChem	[M+H]+	149.957	31661259
DarkChem	[M-H]-	146.256	31661259
DeepCCS	[M+H]+	142.706	30932474
DeepCCS	[M-H]-	138.875	30932474
DeepCCS	[M-2H]-	176.156	30932474
DeepCCS	[M+Na]+	151.821	30932474
AllCCS	[M+H]+	146.5	32859911
AllCCS	[M+H-H2O]+	142.8	32859911
AllCCS	[M+NH4]+	149.9	32859911
AllCCS	[M+Na]+	150.9	32859911
AllCCS	[M-H]-	147.1	32859911
AllCCS	[M+Na-2H]-	148.3	32859911
AllCCS	[M+HCOO]-	149.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	4.44 minutes	32390414
Predicted by Siyang on May 30, 2022	11.3322 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.55 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1660.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	308.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	127.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	194.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	130.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	433.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	449.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	96.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	916.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	368.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1226.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	302.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	323.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	406.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	223.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	63.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,3-octadienoylglycine	CCCCC=C=CC(O)=NCC(O)=O	2745.1	Standard polar	33892256
2,3-octadienoylglycine	CCCCC=C=CC(O)=NCC(O)=O	1616.7	Standard non polar	33892256
2,3-octadienoylglycine	CCCCC=C=CC(O)=NCC(O)=O	1751.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,3-octadienoylglycine,1TMS,isomer #1	CCCCC=C=CC(=NCC(=O)O)O[Si](C)(C)C	1921.8	Semi standard non polar	33892256
2,3-octadienoylglycine,1TMS,isomer #2	CCCCC=C=CC(O)=NCC(=O)O[Si](C)(C)C	1847.1	Semi standard non polar	33892256
2,3-octadienoylglycine,2TMS,isomer #1	CCCCC=C=CC(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1892.5	Semi standard non polar	33892256
2,3-octadienoylglycine,1TBDMS,isomer #1	CCCCC=C=CC(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	2150.9	Semi standard non polar	33892256
2,3-octadienoylglycine,1TBDMS,isomer #2	CCCCC=C=CC(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	2051.4	Semi standard non polar	33892256
2,3-octadienoylglycine,2TBDMS,isomer #1	CCCCC=C=CC(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2303.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-octadienoylglycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0096-9400000000-77760b8c3bf14113d970	2017-09-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-octadienoylglycine GC-MS (2 TMS) - 70eV, Positive	splash10-00fr-9031000000-67f8578176cec756f767	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-octadienoylglycine 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 - 2,3-octadienoylglycine 10V, Negative-QTOF	splash10-0002-0900000000-1877f2687d288c04a683	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-octadienoylglycine 20V, Negative-QTOF	splash10-006t-3900000000-0bffe42a3b42e624f3f5	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-octadienoylglycine 40V, Negative-QTOF	splash10-00dl-9100000000-686ed9d351c7051eb095	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-octadienoylglycine 10V, Positive-QTOF	splash10-00dj-9600000000-4110fe7d6d8ead5a908b	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-octadienoylglycine 20V, Positive-QTOF	splash10-00di-9000000000-730d81976144f5a77450	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-octadienoylglycine 40V, Positive-QTOF	splash10-0adi-9000000000-b891eca8782691e96ece	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-octadienoylglycine 10V, Negative-QTOF	splash10-00di-9300000000-f660dc9dfb2803b1b76e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-octadienoylglycine 20V, Negative-QTOF	splash10-00di-9100000000-d4829ea2bcf07f621104	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-octadienoylglycine 40V, Negative-QTOF	splash10-05fr-9000000000-5625f1732f80ecef70ef	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-octadienoylglycine 10V, Positive-QTOF	splash10-0002-7900000000-005d44bcc4f75413b2f9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-octadienoylglycine 20V, Positive-QTOF	splash10-0a6r-9200000000-9a1e8a2e32d3e51892da	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-octadienoylglycine 40V, Positive-QTOF	splash10-014i-9000000000-dc9c55e4e851489e5ef2	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

74849695

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131802966

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 2,3-octadienoylglycine (HMDB0094786)

MOL for HMDB0094786 (2,3-octadienoylglycine)

3D MOL for HMDB0094786 (2,3-octadienoylglycine)

3D SDF for HMDB0094786 (2,3-octadienoylglycine)

3D-SDF for HMDB0094786 (2,3-octadienoylglycine)

PDB for HMDB0094786 (2,3-octadienoylglycine)

3D PDB for HMDB0094786 (2,3-octadienoylglycine)

SMILES for HMDB0094786 (2,3-octadienoylglycine)

INCHI for HMDB0094786 (2,3-octadienoylglycine)

Structure for HMDB0094786 (2,3-octadienoylglycine)

3D Structure for HMDB0094786 (2,3-octadienoylglycine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra