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Showing metabocard for 2-Hepteneoylglycine (HMDB0094728)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-08-02 20:47:28 UTC
Update Date2022-03-07 03:18:01 UTC
HMDB IDHMDB0094728
Secondary Accession Numbers
  • HMDB94728
Metabolite Identification
Common Name2-Hepteneoylglycine
Description2-amino-3-oxonon-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-oxonon-4-enoic acid is a very strong basic compound (based on its pKa).
Structure
Data?1563871221
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0094728 (2-Hepteneoylglycine)


  Mrv1652308021722082D          

 13 12  0  0  0  0            999 V2000
    3.3000    1.4289    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
    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    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
    0.0000   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    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
  6  7  1  4  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  2  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0094728 (2-Hepteneoylglycine)

HMDB0094728
     RDKit          3D
2-Hepteneoylglycine
 28 27  0  0  0  0  0  0  0  0999 V2000
    3.9452    0.2402    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193   -1.1465    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9212   -1.0239    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310   -0.0547   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238   -0.0075   -0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394    1.1037   -0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553    1.2725   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4067    2.4717   -0.5357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054    0.2858   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844   -1.0569   -1.1894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9591    0.3049    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164   -0.7808    0.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5462    1.4636    0.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926    0.7382    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784    0.8541    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7910    0.1273    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875   -1.8492    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8723   -1.5447   -0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -2.0002    0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.6149    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432    0.9392   -0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9746   -0.4905   -1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212   -0.9603   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    1.9948   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5822    0.6910   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659   -1.5784   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780   -1.5733   -1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7687    2.1948   -0.0040 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  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 13 28  1  0
M  END
Download

3D SDF for HMDB0094728 (2-Hepteneoylglycine)


  Mrv1652308021722082D          

 13 12  0  0  0  0            999 V2000
    3.3000    1.4289    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
    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    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
    0.0000   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    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
  6  7  1  4  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  2  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0094728

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO3/c1-2-3-4-5-6-7(11)8(10)9(12)13/h5-6,8H,2-4,10H2,1H3,(H,12,13)

> <INCHI_KEY>
UAGWYTNTGQGUQN-UHFFFAOYSA-N

> <FORMULA>
C9H15NO3

> <MOLECULAR_WEIGHT>
185.223

> <EXACT_MASS>
185.105193347

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.122138063635553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-0.5176044475614449

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.245418248616293

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.353278036508559

> <JCHEM_PKA_STRONGEST_BASIC>
7.171943728094309

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
49.6588

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0094728 (2-Hepteneoylglycine)

HMDB0094728
     RDKit          3D
2-Hepteneoylglycine
 28 27  0  0  0  0  0  0  0  0999 V2000
    3.9452    0.2402    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193   -1.1465    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9212   -1.0239    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310   -0.0547   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238   -0.0075   -0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394    1.1037   -0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553    1.2725   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4067    2.4717   -0.5357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054    0.2858   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844   -1.0569   -1.1894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9591    0.3049    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164   -0.7808    0.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5462    1.4636    0.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926    0.7382    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784    0.8541    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7910    0.1273    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875   -1.8492    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8723   -1.5447   -0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -2.0002    0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.6149    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432    0.9392   -0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9746   -0.4905   -1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212   -0.9603   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    1.9948   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5822    0.6910   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659   -1.5784   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780   -1.5733   -1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7687    2.1948   -0.0040 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  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 13 28  1  0
M  END
Download

PDB for HMDB0094728 (2-Hepteneoylglycine)

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       6.160   2.667   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       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.540  -2.667   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000  -5.335   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.310  -4.001   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   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   12   13                                                  
CONECT   10    8                                                            
CONECT   11    7                                                            
CONECT   12    9                                                            
CONECT   13    9                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0094728 (2-Hepteneoylglycine)

COMPND    HMDB0094728
HETATM    1  C1  UNL     1       3.945   0.240   0.988  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.419  -1.146   0.664  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.921  -1.024   0.468  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.631  -0.055  -0.685  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.124  -0.008  -0.792  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.539   1.104  -0.641  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.955   1.272  -0.719  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.407   2.472  -0.536  1.00  0.00           O  
HETATM    9  C8  UNL     1      -3.005   0.286  -0.978  1.00  0.00           C  
HETATM   10  N1  UNL     1      -2.584  -1.057  -1.189  1.00  0.00           N  
HETATM   11  C9  UNL     1      -3.959   0.305   0.188  1.00  0.00           C  
HETATM   12  O2  UNL     1      -4.216  -0.781   0.751  1.00  0.00           O  
HETATM   13  O3  UNL     1      -4.546   1.464   0.645  1.00  0.00           O  
HETATM   14  H1  UNL     1       4.193   0.738   0.034  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.178   0.854   1.515  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.791   0.127   1.668  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.587  -1.849   1.505  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.872  -1.545  -0.266  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.443  -2.000   0.251  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.429  -0.615   1.372  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.043   0.939  -0.479  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.975  -0.491  -1.648  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.321  -0.960  -0.999  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.077   1.995  -0.432  1.00  0.00           H  
HETATM   25  H12 UNL     1      -3.582   0.691  -1.865  1.00  0.00           H  
HETATM   26  H13 UNL     1      -2.666  -1.578  -0.288  1.00  0.00           H  
HETATM   27  H14 UNL     1      -3.078  -1.573  -1.924  1.00  0.00           H  
HETATM   28  H15 UNL     1      -4.769   2.195  -0.004  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6    6   23
CONECT    6    7   24
CONECT    7    8    8    9
CONECT    9   10   11   25
CONECT   10   26   27
CONECT   11   12   12   13
CONECT   13   28
END
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SMILES for HMDB0094728 (2-Hepteneoylglycine)

CCCCC=CC(=O)C(N)C(O)=O
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INCHI for HMDB0094728 (2-Hepteneoylglycine)

InChI=1S/C9H15NO3/c1-2-3-4-5-6-7(11)8(10)9(12)13/h5-6,8H,2-4,10H2,1H3,(H,12,13)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Amino-3-oxonon-4-enoateGenerator
Chemical FormulaC9H15NO3
Average Molecular Weight185.223
Monoisotopic Molecular Weight185.105193347
IUPAC Name2-amino-3-oxonon-4-enoic acid
Traditional Name2-amino-3-oxonon-4-enoic acid
CAS Registry NumberNot Available
SMILES
CCCCC=CC(=O)C(N)C(O)=O
InChI Identifier
InChI=1S/C9H15NO3/c1-2-3-4-5-6-7(11)8(10)9(12)13/h5-6,8H,2-4,10H2,1H3,(H,12,13)
InChI KeyUAGWYTNTGQGUQN-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).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha 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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.37ALOGPS
logP-0.52ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)2.35ChemAxon
pKa (Strongest Basic)7.17ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity49.66 m³·mol⁻¹ChemAxon
Polarizability20.12 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+142.18930932474
DeepCCS[M-H]-138.3630932474
DeepCCS[M-2H]-175.73230932474
DeepCCS[M+Na]+151.39630932474
AllCCS[M+H]+145.032859911
AllCCS[M+H-H2O]+141.132859911
AllCCS[M+NH4]+148.632859911
AllCCS[M+Na]+149.632859911
AllCCS[M-H]-142.432859911
AllCCS[M+Na-2H]-143.732859911
AllCCS[M+HCOO]-145.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-HepteneoylglycineCCCCC=CC(=O)C(N)C(O)=O2606.7Standard polar33892256
2-HepteneoylglycineCCCCC=CC(=O)C(N)C(O)=O1544.2Standard non polar33892256
2-HepteneoylglycineCCCCC=CC(=O)C(N)C(O)=O1652.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Hepteneoylglycine,1TMS,isomer #1CCCCC=CC(=O)C(N)C(=O)O[Si](C)(C)C1640.9Semi standard non polar33892256
2-Hepteneoylglycine,1TMS,isomer #2CCCCC=CC(O[Si](C)(C)C)=C(N)C(=O)O1808.0Semi standard non polar33892256
2-Hepteneoylglycine,1TMS,isomer #3CCCCC=CC(=O)C(N[Si](C)(C)C)C(=O)O1715.1Semi standard non polar33892256
2-Hepteneoylglycine,2TMS,isomer #1CCCCC=CC(O[Si](C)(C)C)=C(N)C(=O)O[Si](C)(C)C1787.8Semi standard non polar33892256
2-Hepteneoylglycine,2TMS,isomer #1CCCCC=CC(O[Si](C)(C)C)=C(N)C(=O)O[Si](C)(C)C1688.3Standard non polar33892256
2-Hepteneoylglycine,2TMS,isomer #1CCCCC=CC(O[Si](C)(C)C)=C(N)C(=O)O[Si](C)(C)C2613.5Standard polar33892256
2-Hepteneoylglycine,2TMS,isomer #2CCCCC=CC(=O)C(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1751.4Semi standard non polar33892256
2-Hepteneoylglycine,2TMS,isomer #2CCCCC=CC(=O)C(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1768.1Standard non polar33892256
2-Hepteneoylglycine,2TMS,isomer #2CCCCC=CC(=O)C(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1985.8Standard polar33892256
2-Hepteneoylglycine,2TMS,isomer #3CCCCC=CC(O[Si](C)(C)C)=C(N[Si](C)(C)C)C(=O)O1897.8Semi standard non polar33892256
2-Hepteneoylglycine,2TMS,isomer #3CCCCC=CC(O[Si](C)(C)C)=C(N[Si](C)(C)C)C(=O)O1850.8Standard non polar33892256
2-Hepteneoylglycine,2TMS,isomer #3CCCCC=CC(O[Si](C)(C)C)=C(N[Si](C)(C)C)C(=O)O2266.1Standard polar33892256
2-Hepteneoylglycine,2TMS,isomer #4CCCCC=CC(=O)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1847.2Semi standard non polar33892256
2-Hepteneoylglycine,2TMS,isomer #4CCCCC=CC(=O)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1823.7Standard non polar33892256
2-Hepteneoylglycine,2TMS,isomer #4CCCCC=CC(=O)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2099.0Standard polar33892256
2-Hepteneoylglycine,3TMS,isomer #1CCCCC=CC(O[Si](C)(C)C)=C(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1890.5Semi standard non polar33892256
2-Hepteneoylglycine,3TMS,isomer #1CCCCC=CC(O[Si](C)(C)C)=C(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1864.0Standard non polar33892256
2-Hepteneoylglycine,3TMS,isomer #1CCCCC=CC(O[Si](C)(C)C)=C(N[Si](C)(C)C)C(=O)O[Si](C)(C)C2180.2Standard polar33892256
2-Hepteneoylglycine,3TMS,isomer #2CCCCC=CC(=O)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1872.6Semi standard non polar33892256
2-Hepteneoylglycine,3TMS,isomer #2CCCCC=CC(=O)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1876.0Standard non polar33892256
2-Hepteneoylglycine,3TMS,isomer #2CCCCC=CC(=O)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1881.4Standard polar33892256
2-Hepteneoylglycine,3TMS,isomer #3CCCCC=CC(O[Si](C)(C)C)=C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1992.6Semi standard non polar33892256
2-Hepteneoylglycine,3TMS,isomer #3CCCCC=CC(O[Si](C)(C)C)=C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1878.6Standard non polar33892256
2-Hepteneoylglycine,3TMS,isomer #3CCCCC=CC(O[Si](C)(C)C)=C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1990.2Standard polar33892256
2-Hepteneoylglycine,4TMS,isomer #1CCCCC=CC(O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1940.4Semi standard non polar33892256
2-Hepteneoylglycine,4TMS,isomer #1CCCCC=CC(O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1928.6Standard non polar33892256
2-Hepteneoylglycine,4TMS,isomer #1CCCCC=CC(O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1830.0Standard polar33892256
2-Hepteneoylglycine,1TBDMS,isomer #1CCCCC=CC(=O)C(N)C(=O)O[Si](C)(C)C(C)(C)C1867.3Semi standard non polar33892256
2-Hepteneoylglycine,1TBDMS,isomer #2CCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(N)C(=O)O2044.1Semi standard non polar33892256
2-Hepteneoylglycine,1TBDMS,isomer #3CCCCC=CC(=O)C(N[Si](C)(C)C(C)(C)C)C(=O)O1934.3Semi standard non polar33892256
2-Hepteneoylglycine,2TBDMS,isomer #1CCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(N)C(=O)O[Si](C)(C)C(C)(C)C2226.1Semi standard non polar33892256
2-Hepteneoylglycine,2TBDMS,isomer #1CCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(N)C(=O)O[Si](C)(C)C(C)(C)C2133.6Standard non polar33892256
2-Hepteneoylglycine,2TBDMS,isomer #1CCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(N)C(=O)O[Si](C)(C)C(C)(C)C2799.8Standard polar33892256
2-Hepteneoylglycine,2TBDMS,isomer #2CCCCC=CC(=O)C(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2169.2Semi standard non polar33892256
2-Hepteneoylglycine,2TBDMS,isomer #2CCCCC=CC(=O)C(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2216.3Standard non polar33892256
2-Hepteneoylglycine,2TBDMS,isomer #2CCCCC=CC(=O)C(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2210.4Standard polar33892256
2-Hepteneoylglycine,2TBDMS,isomer #3CCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(N[Si](C)(C)C(C)(C)C)C(=O)O2347.9Semi standard non polar33892256
2-Hepteneoylglycine,2TBDMS,isomer #3CCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(N[Si](C)(C)C(C)(C)C)C(=O)O2277.5Standard non polar33892256
2-Hepteneoylglycine,2TBDMS,isomer #3CCCCC=CC(O[Si](C)(C)C(C)(C)C)=C(N[Si](C)(C)C(C)(C)C)C(=O)O2427.8Standard polar33892256
2-Hepteneoylglycine,2TBDMS,isomer #4CCCCC=CC(=O)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2274.9Semi standard non polar33892256
2-Hepteneoylglycine,2TBDMS,isomer #4CCCCC=CC(=O)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2257.8Standard non polar33892256
2-Hepteneoylglycine,2TBDMS,isomer #4CCCCC=CC(=O)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2263.2Standard polar33892256
2-Hepteneoylglycine,3TBDMS,isomer #1CCCCC=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)C2514.6Semi standard non polar33892256
2-Hepteneoylglycine,3TBDMS,isomer #1CCCCC=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)C2444.2Standard non polar33892256
2-Hepteneoylglycine,3TBDMS,isomer #1CCCCC=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)C2445.5Standard polar33892256
2-Hepteneoylglycine,3TBDMS,isomer #2CCCCC=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)C2523.9Semi standard non polar33892256
2-Hepteneoylglycine,3TBDMS,isomer #2CCCCC=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)C2486.8Standard non polar33892256
2-Hepteneoylglycine,3TBDMS,isomer #2CCCCC=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)C2205.7Standard polar33892256
2-Hepteneoylglycine,3TBDMS,isomer #3CCCCC=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)C2658.8Semi standard non polar33892256
2-Hepteneoylglycine,3TBDMS,isomer #3CCCCC=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)C2453.6Standard non polar33892256
2-Hepteneoylglycine,3TBDMS,isomer #3CCCCC=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)C2290.4Standard polar33892256
2-Hepteneoylglycine,4TBDMS,isomer #1CCCCC=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)C2803.2Semi standard non polar33892256
2-Hepteneoylglycine,4TBDMS,isomer #1CCCCC=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)C2639.6Standard non polar33892256
2-Hepteneoylglycine,4TBDMS,isomer #1CCCCC=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)C2282.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hepteneoylglycine GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ox-9500000000-c6180a7f636452ca1bb32017-09-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hepteneoylglycine GC-MS (1 TMS) - 70eV, Positivesplash10-01vo-9510000000-43308812097bd985ff522017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hepteneoylglycine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hepteneoylglycine 10V, Negative-QTOFsplash10-001i-0900000000-6415fb6e44fa7c489a8d2017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hepteneoylglycine 20V, Negative-QTOFsplash10-05gl-3900000000-c4b96bebe728d36450b62017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hepteneoylglycine 40V, Negative-QTOFsplash10-05fr-9100000000-0f19cf801a194c970c9e2017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hepteneoylglycine 10V, Negative-QTOFsplash10-001i-1900000000-dc626e6a96687b871bee2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hepteneoylglycine 20V, Negative-QTOFsplash10-00e9-9800000000-e4756ba66e4a5476e2582021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hepteneoylglycine 40V, Negative-QTOFsplash10-00di-9000000000-60faa12cf702cb2576842021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hepteneoylglycine 10V, Positive-QTOFsplash10-014r-1900000000-6bbbc9bad4fffbc2c7b52017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hepteneoylglycine 20V, Positive-QTOFsplash10-00xu-4900000000-c27e88eba447d659f7d42017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hepteneoylglycine 40V, Positive-QTOFsplash10-054o-9000000000-31475917aee53c1b30882017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hepteneoylglycine 10V, Positive-QTOFsplash10-0076-5900000000-eb76bb8050a3163ad7592021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hepteneoylglycine 20V, Positive-QTOFsplash10-05al-9200000000-1292f56ec75a873180632021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hepteneoylglycine 40V, Positive-QTOFsplash10-054o-9000000000-ec7453cf9e30b583ccb92021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (24-38years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available