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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-08-02 20:49:23 UTC

Update Date

2022-03-07 03:18:03 UTC

HMDB ID

HMDB0094806

Secondary Accession Numbers

HMDB94806

Metabolite Identification

Common Name

7-octenoylglycine

Description

7-octenoylglycine 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. Based on a literature review very few articles have been published on 7-octenoylglycine.

Structure

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

HMDB0094806
     RDKit          3D
7-octenoylglycine
 31 30  0  0  0  0  0  0  0  0999 V2000
    3.8985    0.8753   -1.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9953   -0.1871   -0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615   -0.0867    0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471   -1.0607    1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263   -0.8102    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    0.5745    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031    0.9264   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787    0.1083   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702   -1.2428   -0.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7710    0.6186    0.1997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0008   -0.0421    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0694    0.6489   -0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8162    1.6408   -1.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3883    0.2092   -0.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5120    1.8003   -1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    0.8627   -2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3911   -1.0998   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323   -0.4088    1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300    0.9398    0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1179   -0.8293    2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939   -2.0883    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794   -0.9332   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199   -1.6104    0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068    1.2918    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997    0.6881    1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7291    2.0050   -0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450    0.9031   -1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9062   -1.8520    0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0174   -1.1119    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3245    0.0043    1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5902   -0.7336    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  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
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  9 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
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  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>
HMDB0094806

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CN=C(O)CCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2H,1,3-8H2,(H,11,12)(H,13,14)

> <INCHI_KEY>
UUPYXUVDNAZANT-UHFFFAOYSA-N

> <FORMULA>
C10H17NO3

> <MOLECULAR_WEIGHT>
199.25

> <EXACT_MASS>
199.120843411

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.909061853667495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1-hydroxyoct-7-en-1-ylidene)amino]acetic acid

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
2.110366358666666

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.212018198289975

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1540696809652875

> <JCHEM_PKA_STRONGEST_BASIC>
2.1358717910231473

> <JCHEM_POLAR_SURFACE_AREA>
69.89

> <JCHEM_REFRACTIVITY>
53.64490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1-hydroxyoct-7-en-1-ylidene)amino]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0094806
     RDKit          3D
7-octenoylglycine
 31 30  0  0  0  0  0  0  0  0999 V2000
    3.8985    0.8753   -1.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9953   -0.1871   -0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615   -0.0867    0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471   -1.0607    1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263   -0.8102    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    0.5745    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031    0.9264   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787    0.1083   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702   -1.2428   -0.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7710    0.6186    0.1997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0008   -0.0421    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0694    0.6489   -0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8162    1.6408   -1.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3883    0.2092   -0.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5120    1.8003   -1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    0.8627   -2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3911   -1.0998   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323   -0.4088    1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300    0.9398    0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1179   -0.8293    2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939   -2.0883    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794   -0.9332   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199   -1.6104    0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068    1.2918    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997    0.6881    1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7291    2.0050   -0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450    0.9031   -1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9062   -1.8520    0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0174   -1.1119    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3245    0.0043    1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5902   -0.7336    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  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
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  9 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       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.289   2.667   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      12.622   2.667   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      11.288   4.977   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      16.623   3.437   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      15.289   1.127   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    HMDB0094806
HETATM    1  C1  UNL     1       3.898   0.875  -1.461  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.995  -0.187  -0.689  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.562  -0.087   0.724  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.447  -1.061   1.028  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.226  -0.810   0.164  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.700   0.575   0.396  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.503   0.926  -0.406  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.679   0.108  -0.211  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.670  -1.243  -0.456  1.00  0.00           O  
HETATM   10  N1  UNL     1      -2.771   0.619   0.200  1.00  0.00           N  
HETATM   11  C9  UNL     1      -4.001  -0.042   0.439  1.00  0.00           C  
HETATM   12  C10 UNL     1      -5.069   0.649  -0.330  1.00  0.00           C  
HETATM   13  O2  UNL     1      -4.816   1.641  -1.041  1.00  0.00           O  
HETATM   14  O3  UNL     1      -6.388   0.209  -0.281  1.00  0.00           O  
HETATM   15  H1  UNL     1       3.512   1.800  -1.077  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.198   0.863  -2.496  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.391  -1.100  -1.119  1.00  0.00           H  
HETATM   18  H4  UNL     1       4.432  -0.409   1.345  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.330   0.940   0.996  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.118  -0.829   2.080  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.794  -2.088   0.915  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.579  -0.933  -0.898  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.520  -1.610   0.386  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.507   1.292   0.139  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.500   0.688   1.480  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.729   2.005  -0.208  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.245   0.903  -1.506  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.906  -1.852   0.338  1.00  0.00           H  
HETATM   29  H15 UNL     1      -4.017  -1.112   0.108  1.00  0.00           H  
HETATM   30  H16 UNL     1      -4.325   0.004   1.518  1.00  0.00           H  
HETATM   31  H17 UNL     1      -6.590  -0.734   0.069  1.00  0.00           H  
CONECT    1    2    2   15   16
CONECT    2    3   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8   26   27
CONECT    8    9   10   10
CONECT    9   28
CONECT   10   11
CONECT   11   12   29   30
CONECT   12   13   13   14
CONECT   14   31
END

HMDB0094806
     RDKit          3D
7-octenoylglycine
 31 30  0  0  0  0  0  0  0  0999 V2000
    3.8985    0.8753   -1.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9953   -0.1871   -0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615   -0.0867    0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471   -1.0607    1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263   -0.8102    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    0.5745    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031    0.9264   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787    0.1083   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702   -1.2428   -0.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7710    0.6186    0.1997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0008   -0.0421    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0694    0.6489   -0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8162    1.6408   -1.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3883    0.2092   -0.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5120    1.8003   -1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    0.8627   -2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3911   -1.0998   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323   -0.4088    1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300    0.9398    0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1179   -0.8293    2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939   -2.0883    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794   -0.9332   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199   -1.6104    0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068    1.2918    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997    0.6881    1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7291    2.0050   -0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450    0.9031   -1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9062   -1.8520    0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0174   -1.1119    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3245    0.0043    1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5902   -0.7336    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  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
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  9 28  1  0
 11 29  1  0
 11 30  1  0
 14 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₇NO₃

Average Molecular Weight

199.25

Monoisotopic Molecular Weight

199.120843411

IUPAC Name

2-[(1-hydroxyoct-7-en-1-ylidene)amino]acetic acid

Traditional Name

[(1-hydroxyoct-7-en-1-ylidene)amino]acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CN=C(O)CCCCCC=C

InChI Identifier

InChI=1S/C10H17NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2H,1,3-8H2,(H,11,12)(H,13,14)

InChI Key

UUPYXUVDNAZANT-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
Fatty amide
Fatty acyl
N-acyl-amine
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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	1.63	ALOGPS
logP	2.11	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	4.15	ChemAxon
pKa (Strongest Basic)	2.14	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	8	ChemAxon
Refractivity	53.64 m³·mol⁻¹	ChemAxon
Polarizability	21.91 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]+	148.784	31661259
DarkChem	[M-H]-	145.581	31661259
DeepCCS	[M+H]+	150.213	30932474
DeepCCS	[M-H]-	147.713	30932474
DeepCCS	[M-2H]-	183.033	30932474
DeepCCS	[M+Na]+	157.805	30932474
AllCCS	[M+H]+	148.1	32859911
AllCCS	[M+H-H2O]+	144.5	32859911
AllCCS	[M+NH4]+	151.5	32859911
AllCCS	[M+Na]+	152.5	32859911
AllCCS	[M-H]-	148.2	32859911
AllCCS	[M+Na-2H]-	149.4	32859911
AllCCS	[M+HCOO]-	150.9	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. Predicted by Afia on May 17, 2022.	3.66 minutes	32390414
Predicted by Siyang on May 30, 2022	10.6921 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.37 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1603.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	279.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	129.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	186.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	188.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	376.0 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	452.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	107.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	897.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	358.7 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	1116.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	259.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	318.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	385.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	189.3 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	42.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-octenoylglycine	OC(=O)CN=C(O)CCCCCC=C	2652.3	Standard polar	33892256
7-octenoylglycine	OC(=O)CN=C(O)CCCCCC=C	1528.2	Standard non polar	33892256
7-octenoylglycine	OC(=O)CN=C(O)CCCCCC=C	1686.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-octenoylglycine,1TMS,isomer #1	C=CCCCCCC(O)=NCC(=O)O[Si](C)(C)C	1721.8	Semi standard non polar	33892256
7-octenoylglycine,1TMS,isomer #2	C=CCCCCCC(=NCC(=O)O)O[Si](C)(C)C	1785.2	Semi standard non polar	33892256
7-octenoylglycine,2TMS,isomer #1	C=CCCCCCC(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1812.5	Semi standard non polar	33892256
7-octenoylglycine,1TBDMS,isomer #1	C=CCCCCCC(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	1947.5	Semi standard non polar	33892256
7-octenoylglycine,1TBDMS,isomer #2	C=CCCCCCC(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	1995.0	Semi standard non polar	33892256
7-octenoylglycine,2TBDMS,isomer #1	C=CCCCCCC(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2223.6	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 - 7-octenoylglycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-9400000000-355e2e07e9b325ca30a8	2017-09-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-octenoylglycine GC-MS (2 TMS) - 70eV, Positive	splash10-00bc-9121000000-875bc1e8d0afaac4d47c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-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 - 7-octenoylglycine 10V, Negative-QTOF	splash10-0002-0900000000-a70de486b16f9b8aaf86	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-octenoylglycine 20V, Negative-QTOF	splash10-006t-2900000000-5ccdde3a4c14aeed5933	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-octenoylglycine 40V, Negative-QTOF	splash10-00dl-9100000000-e007b2a7b6fc09abd077	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-octenoylglycine 10V, Positive-QTOF	splash10-0fk9-9330000000-7400eb708d5426e32fdf	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-octenoylglycine 20V, Positive-QTOF	splash10-00fr-9100000000-fee132df7a32669df1c9	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-octenoylglycine 40V, Positive-QTOF	splash10-0adi-9000000000-4fa88fad4fbd6e553da1	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-octenoylglycine 10V, Negative-QTOF	splash10-001j-1900000000-c068bb58ad510ebec723	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-octenoylglycine 20V, Negative-QTOF	splash10-05cr-4900000000-2bf57d766bce869e5187	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-octenoylglycine 40V, Negative-QTOF	splash10-0a6u-9600000000-d56be73bf21ec63b0788	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-octenoylglycine 10V, Positive-QTOF	splash10-0059-9410000000-9b22aec4af1ffad5bde4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-octenoylglycine 20V, Positive-QTOF	splash10-053r-9100000000-1ca242737ffa97e96230	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-octenoylglycine 40V, Positive-QTOF	splash10-05ox-9000000000-113280972e7b88b70119	2021-09-24	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

74849715

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

88224963

PDB ID

Not Available

ChEBI ID

189800

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 7-octenoylglycine (HMDB0094806)

MOL for HMDB0094806 (7-octenoylglycine)

3D MOL for HMDB0094806 (7-octenoylglycine)

3D SDF for HMDB0094806 (7-octenoylglycine)

3D-SDF for HMDB0094806 (7-octenoylglycine)

PDB for HMDB0094806 (7-octenoylglycine)

3D PDB for HMDB0094806 (7-octenoylglycine)

SMILES for HMDB0094806 (7-octenoylglycine)

INCHI for HMDB0094806 (7-octenoylglycine)

Structure for HMDB0094806 (7-octenoylglycine)

3D Structure for HMDB0094806 (7-octenoylglycine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra