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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-08-02 20:48:12 UTC

Update Date

2023-02-21 17:31:19 UTC

HMDB ID

HMDB0094780

Secondary Accession Numbers

HMDB94780

Metabolite Identification

Common Name

1,2-octadienoylglycine

Description

1,2-octadienoylglycine 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). Based on a literature review very few articles have been published on 1,2-octadienoylglycine.

Structure

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

HMDB0094780
     RDKit          3D
1,2-octadienoylglycine
 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.1410    1.6533    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3828    0.2129    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030   -0.7175   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9823   -0.4649    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1078   -1.4555   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177   -1.3154   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472   -2.3270    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174   -3.3101    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068   -4.2913    1.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0588   -0.1357   -0.5938 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401    0.7141    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735    1.8608   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136    2.0006   -1.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300    2.8170    0.7628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485    2.1734    0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6977    1.7700   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1209    2.1727   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4559    0.0040    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3959   -0.0632   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6853   -1.7528   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696   -0.6575   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570   -0.6427    1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576    0.5525   -0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4657   -2.4642   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322   -1.3277   -1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633    0.1272   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730    0.1190    1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354    1.0026    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263    3.7456    0.7237 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  0
  7  8  2  0
  8  9  2  0
  6 10  1  0
 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
  5 25  1  0
 10 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
   -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    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    2.7770    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
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -0.1105    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
  7  6  2  0  0  0  0
  9  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  2  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0094780

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(NCC(O)=O)=C=C=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO3/c1-2-3-4-5-9(6-7-12)11-8-10(13)14/h11H,2-5,8H2,1H3,(H,13,14)

> <INCHI_KEY>
JSJYNNKQRRXXKP-UHFFFAOYSA-N

> <FORMULA>
C10H15NO3

> <MOLECULAR_WEIGHT>
197.234

> <EXACT_MASS>
197.105193347

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.229165579244203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.5001706746666665

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6070297943969214

> <JCHEM_PKA_STRONGEST_BASIC>
-8.069009972959263

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
52.053000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.97e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0094780
     RDKit          3D
1,2-octadienoylglycine
 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.1410    1.6533    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3828    0.2129    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030   -0.7175   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9823   -0.4649    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1078   -1.4555   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177   -1.3154   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472   -2.3270    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174   -3.3101    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068   -4.2913    1.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0588   -0.1357   -0.5938 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401    0.7141    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735    1.8608   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136    2.0006   -1.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300    2.8170    0.7628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485    2.1734    0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6977    1.7700   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1209    2.1727   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4559    0.0040    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3959   -0.0632   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6853   -1.7528   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696   -0.6575   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570   -0.6427    1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576    0.5525   -0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4657   -2.4642   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322   -1.3277   -1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633    0.1272   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730    0.1190    1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354    1.0026    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263    3.7456    0.7237 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  0
  7  8  2  0
  8  9  2  0
  6 10  1  0
 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
  5 25  1  0
 10 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      -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   3.644   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.311   5.184   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       6.311   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.312   1.334   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       7.645   1.334   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       6.311   6.724   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      11.646   2.104   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      10.312  -0.206   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    9                                                       
CONECT    6    7    9                                                       
CONECT    7    6   12                                                       
CONECT    8   10   11                                                       
CONECT    9    5    6   11                                                  
CONECT   10    8   13   14                                                  
CONECT   11    8    9                                                       
CONECT   12    7                                                            
CONECT   13   10                                                            
CONECT   14   10                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0094780
HETATM    1  C1  UNL     1      -3.141   1.653   0.032  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.383   0.213   0.328  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.403  -0.718  -0.339  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.982  -0.465   0.067  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.108  -1.456  -0.665  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.318  -1.315  -0.355  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.947  -2.327   0.170  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.517  -3.310   0.795  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.107  -4.291   1.283  1.00  0.00           O  
HETATM   10  N1  UNL     1       2.059  -0.136  -0.594  1.00  0.00           N  
HETATM   11  C9  UNL     1       2.540   0.714   0.464  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.274   1.861  -0.076  1.00  0.00           C  
HETATM   13  O2  UNL     1       3.414   2.001  -1.330  1.00  0.00           O  
HETATM   14  O3  UNL     1       3.830   2.817   0.763  1.00  0.00           O  
HETATM   15  H1  UNL     1      -2.548   2.173   0.811  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.698   1.770  -0.982  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.121   2.173  -0.006  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.456   0.004   1.414  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.396  -0.063  -0.085  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.685  -1.753  -0.062  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.470  -0.658  -1.441  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.857  -0.643   1.164  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.658   0.553  -0.228  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.466  -2.464  -0.382  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.332  -1.328  -1.749  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.263   0.127  -1.572  1.00  0.00           H  
HETATM   27  H13 UNL     1       3.273   0.119   1.076  1.00  0.00           H  
HETATM   28  H14 UNL     1       1.735   1.003   1.173  1.00  0.00           H  
HETATM   29  H15 UNL     1       3.426   3.746   0.724  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   10
CONECT    7    8    8
CONECT    8    9    9
CONECT   10   11   26
CONECT   11   12   27   28
CONECT   12   13   13   14
CONECT   14   29
END

HMDB0094780
     RDKit          3D
1,2-octadienoylglycine
 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.1410    1.6533    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3828    0.2129    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030   -0.7175   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9823   -0.4649    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1078   -1.4555   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177   -1.3154   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472   -2.3270    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174   -3.3101    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068   -4.2913    1.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0588   -0.1357   -0.5938 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401    0.7141    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735    1.8608   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136    2.0006   -1.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300    2.8170    0.7628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485    2.1734    0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6977    1.7700   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1209    2.1727   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4559    0.0040    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3959   -0.0632   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6853   -1.7528   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696   -0.6575   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570   -0.6427    1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576    0.5525   -0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4657   -2.4642   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322   -1.3277   -1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633    0.1272   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730    0.1190    1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354    1.0026    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263    3.7456    0.7237 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  0
  7  8  2  0
  8  9  2  0
  6 10  1  0
 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
  5 25  1  0
 10 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-Oxoocta-1,2-dien-3-yl)amino]acetate	HMDB

Chemical Formula

C₁₀H₁₅NO₃

Average Molecular Weight

197.234

Monoisotopic Molecular Weight

197.105193347

IUPAC Name

2-[(1-oxoocta-1,2-dien-3-yl)amino]acetic acid

Traditional Name

[(1-oxoocta-1,2-dien-3-yl)amino]acetic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(NCC(O)=O)=C=C=O

InChI Identifier

InChI=1S/C10H15NO3/c1-2-3-4-5-9(6-7-12)11-8-10(13)14/h11H,2-5,8H2,1H3,(H,13,14)

InChI Key

JSJYNNKQRRXXKP-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
Amino acid
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Secondary amine
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 20971021)

Source

Exogenous

Exogenous (HMDB: HMDB0094780)

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	2.04	ALOGPS
logP	1.5	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.61	ChemAxon
pKa (Strongest Basic)	-8.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	52.05 m³·mol⁻¹	ChemAxon
Polarizability	21.23 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]+	151.137	31661259
DarkChem	[M-H]-	146.978	31661259
DeepCCS	[M+H]+	149.779	30932474
DeepCCS	[M-H]-	146.133	30932474
DeepCCS	[M-2H]-	183.773	30932474
DeepCCS	[M+Na]+	159.088	30932474
AllCCS	[M+H]+	146.2	32859911
AllCCS	[M+H-H2O]+	142.4	32859911
AllCCS	[M+NH4]+	149.6	32859911
AllCCS	[M+Na]+	150.6	32859911
AllCCS	[M-H]-	145.7	32859911
AllCCS	[M+Na-2H]-	146.8	32859911
AllCCS	[M+HCOO]-	148.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2-octadienoylglycine	CCCCCC(NCC(O)=O)=C=C=O	2859.8	Standard polar	33892256
1,2-octadienoylglycine	CCCCCC(NCC(O)=O)=C=C=O	1460.1	Standard non polar	33892256
1,2-octadienoylglycine	CCCCCC(NCC(O)=O)=C=C=O	1678.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,2-octadienoylglycine,1TMS,isomer #1	CCCCCC(=C=C=O)NCC(=O)O[Si](C)(C)C	1786.2	Semi standard non polar	33892256
1,2-octadienoylglycine,1TMS,isomer #2	CCCCCC(=C=C=O)N(CC(=O)O)[Si](C)(C)C	1888.9	Semi standard non polar	33892256
1,2-octadienoylglycine,2TMS,isomer #1	CCCCCC(=C=C=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	1898.8	Semi standard non polar	33892256
1,2-octadienoylglycine,2TMS,isomer #1	CCCCCC(=C=C=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	1744.1	Standard non polar	33892256
1,2-octadienoylglycine,2TMS,isomer #1	CCCCCC(=C=C=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2031.5	Standard polar	33892256
1,2-octadienoylglycine,1TBDMS,isomer #1	CCCCCC(=C=C=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2013.9	Semi standard non polar	33892256
1,2-octadienoylglycine,1TBDMS,isomer #2	CCCCCC(=C=C=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2117.2	Semi standard non polar	33892256
1,2-octadienoylglycine,2TBDMS,isomer #1	CCCCCC(=C=C=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2376.2	Semi standard non polar	33892256
1,2-octadienoylglycine,2TBDMS,isomer #1	CCCCCC(=C=C=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2121.6	Standard non polar	33892256
1,2-octadienoylglycine,2TBDMS,isomer #1	CCCCCC(=C=C=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2273.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-octadienoylglycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-9800000000-5daca73f5016aa0eef0f	2017-09-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-octadienoylglycine GC-MS (1 TMS) - 70eV, Positive	splash10-0fmr-9310000000-8c14502422b2d6e72ca3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-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 - 1,2-octadienoylglycine 10V, Negative-QTOF	splash10-0002-0900000000-a0ab560fa56a7c399db3	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-octadienoylglycine 20V, Negative-QTOF	splash10-014j-0900000000-a489892a9b4f54f4a77c	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-octadienoylglycine 40V, Negative-QTOF	splash10-05fr-9200000000-c318358587315b82a2d6	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-octadienoylglycine 10V, Positive-QTOF	splash10-000t-0900000000-a927d6f5cce8dafdf8a2	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-octadienoylglycine 20V, Positive-QTOF	splash10-0pc0-4900000000-f57e2cd5545a882e3a0a	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-octadienoylglycine 40V, Positive-QTOF	splash10-0a4l-9100000000-791fd7c720425eb23930	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-octadienoylglycine 10V, Positive-QTOF	splash10-006t-2900000000-152578713c50ecf596bf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-octadienoylglycine 20V, Positive-QTOF	splash10-05dj-9500000000-291a36eb9b02a6cfb4ec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-octadienoylglycine 40V, Positive-QTOF	splash10-05o0-9200000000-b65c81d90fad68d8207d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-octadienoylglycine 10V, Negative-QTOF	splash10-0002-4900000000-301e5a0b17105d9c94fa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-octadienoylglycine 20V, Negative-QTOF	splash10-05fr-9200000000-3c1a4c1c4818bfa08e93	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-octadienoylglycine 40V, Negative-QTOF	splash10-00di-9000000000-0f86150517e0e1058d23	2021-09-22	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

74849689

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131802960

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 1,2-octadienoylglycine (HMDB0094780)

MOL for HMDB0094780 (1,2-octadienoylglycine)

3D MOL for HMDB0094780 (1,2-octadienoylglycine)

3D SDF for HMDB0094780 (1,2-octadienoylglycine)

3D-SDF for HMDB0094780 (1,2-octadienoylglycine)

PDB for HMDB0094780 (1,2-octadienoylglycine)

3D PDB for HMDB0094780 (1,2-octadienoylglycine)

SMILES for HMDB0094780 (1,2-octadienoylglycine)

INCHI for HMDB0094780 (1,2-octadienoylglycine)

Structure for HMDB0094780 (1,2-octadienoylglycine)

3D Structure for HMDB0094780 (1,2-octadienoylglycine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra