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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-08-02 20:47:55 UTC

Update Date

2022-03-07 03:18:02 UTC

HMDB ID

HMDB0094774

Secondary Accession Numbers

HMDB94774

Metabolite Identification

Common Name

7-hydroxyoct-2-enoylglycine

Description

2-[(1,7-dihydroxyoct-2-en-1-ylidene)amino]acetic acid 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. 2-[(1,7-dihydroxyoct-2-en-1-ylidene)amino]acetic acid is a moderately basic compound (based on its pKa).

Structure

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

HMDB0094774
     RDKit          3D
7-hydroxyoct-2-enoylglycine
 32 31  0  0  0  0  0  0  0  0999 V2000
   -5.2908    0.3861    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9769   -0.2235   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0850   -0.5554   -1.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9178    0.8061    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5401    0.4624   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525   -0.8012    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931   -1.1535   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985   -1.4430   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929   -0.4200   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431    0.7686    0.3916 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024   -0.6115   -0.5031 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452    0.4581   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0198   -0.0960    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2588   -1.3186   -0.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0270    0.7186    0.5144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1701    0.4274    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2654    1.4641   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1721   -0.1613    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8585   -1.1712    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7303    0.1469   -2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2344    1.8028   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588    0.8917    1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743    1.3199   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080    0.2993   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198   -0.4675    1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -1.5439    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233   -2.2840   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   -2.3086   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    1.6324    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593    1.0898   -1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3593    1.1017    0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2675    0.7831    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
  9 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
 10 29  1  0
 12 30  1  0
 12 31  1  0
 15 32  1  0
M  END


  Mrv1652308021722472D          

 15 14  0  0  0  0            999 V2000
    3.3809    1.1270    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
   -0.1914    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
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    0.7145    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
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  1  1  0  0  0  0
  8  5  1  0  0  0  0
  6  9  1  4  0  0  0
 10  7  1  0  0  0  0
 11  7  1  4  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0094774

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)CCCC=CC(O)=NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NO4/c1-8(12)5-3-2-4-6-9(13)11-7-10(14)15/h4,6,8,12H,2-3,5,7H2,1H3,(H,11,13)(H,14,15)

> <INCHI_KEY>
BTQMNEMSSZOMIF-UHFFFAOYSA-N

> <FORMULA>
C10H17NO4

> <MOLECULAR_WEIGHT>
215.249

> <EXACT_MASS>
215.115758031

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.887944382887397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.771808210263711

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.603981207161617

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.055117210650551

> <JCHEM_PKA_STRONGEST_BASIC>
2.4868720932249166

> <JCHEM_POLAR_SURFACE_AREA>
90.12000000000002

> <JCHEM_REFRACTIVITY>
56.4406

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1,7-dihydroxyoct-2-en-1-ylidene)amino]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0094774
     RDKit          3D
7-hydroxyoct-2-enoylglycine
 32 31  0  0  0  0  0  0  0  0999 V2000
   -5.2908    0.3861    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9769   -0.2235   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0850   -0.5554   -1.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9178    0.8061    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5401    0.4624   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525   -0.8012    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931   -1.1535   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985   -1.4430   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929   -0.4200   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431    0.7686    0.3916 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024   -0.6115   -0.5031 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452    0.4581   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0198   -0.0960    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2588   -1.3186   -0.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0270    0.7186    0.5144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1701    0.4274    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2654    1.4641   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1721   -0.1613    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8585   -1.1712    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7303    0.1469   -2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2344    1.8028   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588    0.8917    1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743    1.3199   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080    0.2993   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198   -0.4675    1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -1.5439    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233   -2.2840   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   -2.3086   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    1.6324    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593    1.0898   -1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3593    1.1017    0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2675    0.7831    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
  9 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
 10 29  1  0
 12 30  1  0
 12 31  1  0
 15 32  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       6.311   2.104   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      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.691   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.692   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.025   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.026   2.104   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -4.358   2.104   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -3.025  -0.206   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -8.359   1.334   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -7.026   3.644   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    8                                                       
CONECT    6    4    9                                                       
CONECT    7   10   11                                                       
CONECT    8    1    5   12                                                  
CONECT    9    6   11   13                                                  
CONECT   10    7   14   15                                                  
CONECT   11    7    9                                                       
CONECT   12    8                                                            
CONECT   13    9                                                            
CONECT   14   10                                                            
CONECT   15   10                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0094774
HETATM    1  C1  UNL     1      -5.291   0.386   0.339  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.977  -0.223  -0.218  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.085  -0.555  -1.548  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.918   0.806   0.101  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.540   0.462  -0.363  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.053  -0.801   0.317  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.293  -1.154  -0.119  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.398  -1.443  -0.477  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.493  -0.420  -0.213  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.043   0.769   0.392  1.00  0.00           O  
HETATM   11  N1  UNL     1       3.702  -0.611  -0.503  1.00  0.00           N  
HETATM   12  C9  UNL     1       4.645   0.458  -0.187  1.00  0.00           C  
HETATM   13  C10 UNL     1       6.020  -0.096   0.070  1.00  0.00           C  
HETATM   14  O3  UNL     1       6.259  -1.319  -0.123  1.00  0.00           O  
HETATM   15  O4  UNL     1       7.027   0.719   0.514  1.00  0.00           O  
HETATM   16  H1  UNL     1      -5.170   0.427   1.429  1.00  0.00           H  
HETATM   17  H2  UNL     1      -5.265   1.464  -0.017  1.00  0.00           H  
HETATM   18  H3  UNL     1      -6.172  -0.161   0.001  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.858  -1.171   0.368  1.00  0.00           H  
HETATM   20  H5  UNL     1      -3.730   0.147  -2.181  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.234   1.803  -0.292  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.959   0.892   1.235  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.874   1.320  -0.160  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.508   0.299  -1.465  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.920  -0.467   1.417  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.805  -1.544   0.301  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.223  -2.284  -0.760  1.00  0.00           H  
HETATM   28  H13 UNL     1       1.815  -2.309  -0.963  1.00  0.00           H  
HETATM   29  H14 UNL     1       2.501   1.632   0.059  1.00  0.00           H  
HETATM   30  H15 UNL     1       4.759   1.090  -1.099  1.00  0.00           H  
HETATM   31  H16 UNL     1       4.359   1.102   0.634  1.00  0.00           H  
HETATM   32  H17 UNL     1       7.267   0.783   1.511  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    4   19
CONECT    3   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8    8   27
CONECT    8    9   28
CONECT    9   10   11   11
CONECT   10   29
CONECT   11   12
CONECT   12   13   30   31
CONECT   13   14   14   15
CONECT   15   32
END

HMDB0094774
     RDKit          3D
7-hydroxyoct-2-enoylglycine
 32 31  0  0  0  0  0  0  0  0999 V2000
   -5.2908    0.3861    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9769   -0.2235   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0850   -0.5554   -1.5478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9178    0.8061    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5401    0.4624   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525   -0.8012    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931   -1.1535   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985   -1.4430   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929   -0.4200   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431    0.7686    0.3916 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024   -0.6115   -0.5031 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452    0.4581   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0198   -0.0960    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2588   -1.3186   -0.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0270    0.7186    0.5144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1701    0.4274    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2654    1.4641   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1721   -0.1613    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8585   -1.1712    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7303    0.1469   -2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2344    1.8028   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588    0.8917    1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743    1.3199   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080    0.2993   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198   -0.4675    1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -1.5439    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233   -2.2840   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   -2.3086   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    1.6324    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593    1.0898   -1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3593    1.1017    0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2675    0.7831    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
  9 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
 10 29  1  0
 12 30  1  0
 12 31  1  0
 15 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(1,7-Dihydroxyoct-2-en-1-ylidene)amino]acetate	Generator

Chemical Formula

C₁₀H₁₇NO₄

Average Molecular Weight

215.249

Monoisotopic Molecular Weight

215.115758031

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(O)CCCC=CC(O)=NCC(O)=O

InChI Identifier

InChI=1S/C10H17NO4/c1-8(12)5-3-2-4-6-9(13)11-7-10(14)15/h4,6,8,12H,2-3,5,7H2,1H3,(H,11,13)(H,14,15)

InChI Key

BTQMNEMSSZOMIF-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
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 20971021)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.66	ALOGPS
logP	0.77	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	4.06	ChemAxon
pKa (Strongest Basic)	2.49	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	90.12 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	56.44 m³·mol⁻¹	ChemAxon
Polarizability	22.89 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]+	154.323	31661259
DarkChem	[M-H]-	149.492	31661259
DeepCCS	[M+H]+	145.115	30932474
DeepCCS	[M-H]-	141.287	30932474
DeepCCS	[M-2H]-	178.912	30932474
DeepCCS	[M+Na]+	154.512	30932474
AllCCS	[M+H]+	150.7	32859911
AllCCS	[M+H-H2O]+	147.2	32859911
AllCCS	[M+NH4]+	154.0	32859911
AllCCS	[M+Na]+	155.0	32859911
AllCCS	[M-H]-	150.5	32859911
AllCCS	[M+Na-2H]-	151.5	32859911
AllCCS	[M+HCOO]-	152.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-hydroxyoct-2-enoylglycine	CC(O)CCCC=CC(O)=NCC(O)=O	3199.4	Standard polar	33892256
7-hydroxyoct-2-enoylglycine	CC(O)CCCC=CC(O)=NCC(O)=O	1826.4	Standard non polar	33892256
7-hydroxyoct-2-enoylglycine	CC(O)CCCC=CC(O)=NCC(O)=O	1962.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-hydroxyoct-2-enoylglycine,1TMS,isomer #1	CC(CCCC=CC(O)=NCC(=O)O)O[Si](C)(C)C	2046.7	Semi standard non polar	33892256
7-hydroxyoct-2-enoylglycine,1TMS,isomer #2	CC(O)CCCC=CC(=NCC(=O)O)O[Si](C)(C)C	2078.5	Semi standard non polar	33892256
7-hydroxyoct-2-enoylglycine,1TMS,isomer #3	CC(O)CCCC=CC(O)=NCC(=O)O[Si](C)(C)C	2018.4	Semi standard non polar	33892256
7-hydroxyoct-2-enoylglycine,2TMS,isomer #1	CC(CCCC=CC(=NCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2088.6	Semi standard non polar	33892256
7-hydroxyoct-2-enoylglycine,2TMS,isomer #2	CC(CCCC=CC(O)=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2027.5	Semi standard non polar	33892256
7-hydroxyoct-2-enoylglycine,2TMS,isomer #3	CC(O)CCCC=CC(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2077.2	Semi standard non polar	33892256
7-hydroxyoct-2-enoylglycine,3TMS,isomer #1	CC(CCCC=CC(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2107.1	Semi standard non polar	33892256
7-hydroxyoct-2-enoylglycine,1TBDMS,isomer #1	CC(CCCC=CC(O)=NCC(=O)O)O[Si](C)(C)C(C)(C)C	2284.0	Semi standard non polar	33892256
7-hydroxyoct-2-enoylglycine,1TBDMS,isomer #2	CC(O)CCCC=CC(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	2310.7	Semi standard non polar	33892256
7-hydroxyoct-2-enoylglycine,1TBDMS,isomer #3	CC(O)CCCC=CC(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	2256.9	Semi standard non polar	33892256
7-hydroxyoct-2-enoylglycine,2TBDMS,isomer #1	CC(CCCC=CC(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2545.2	Semi standard non polar	33892256
7-hydroxyoct-2-enoylglycine,2TBDMS,isomer #2	CC(CCCC=CC(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2473.4	Semi standard non polar	33892256
7-hydroxyoct-2-enoylglycine,2TBDMS,isomer #3	CC(O)CCCC=CC(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2485.6	Semi standard non polar	33892256
7-hydroxyoct-2-enoylglycine,3TBDMS,isomer #1	CC(CCCC=CC(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2697.6	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-hydroxyoct-2-enoylglycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-9400000000-2cf6cb279248ed5e6c55	2017-09-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-hydroxyoct-2-enoylglycine GC-MS (3 TMS) - 70eV, Positive	splash10-01b9-9326400000-1a87ec6a61c06891e3aa	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-hydroxyoct-2-enoylglycine 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-hydroxyoct-2-enoylglycine 10V, Negative-QTOF	splash10-03di-0790000000-c56ef949516929ae5457	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-hydroxyoct-2-enoylglycine 20V, Negative-QTOF	splash10-03ka-4920000000-9fe93001eb76e8da2f0e	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-hydroxyoct-2-enoylglycine 40V, Negative-QTOF	splash10-00di-9200000000-173bafd53217038e16c3	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-hydroxyoct-2-enoylglycine 10V, Positive-QTOF	splash10-00dj-9820000000-1014a6bda122961530b2	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-hydroxyoct-2-enoylglycine 20V, Positive-QTOF	splash10-00di-9200000000-cd5401037f05ba13515e	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-hydroxyoct-2-enoylglycine 40V, Positive-QTOF	splash10-05i0-9000000000-f05d03e4cf322f8d989d	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-hydroxyoct-2-enoylglycine 10V, Negative-QTOF	splash10-03k9-9280000000-42e17ea516918ef234b7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-hydroxyoct-2-enoylglycine 20V, Negative-QTOF	splash10-022a-9810000000-7ac165fd678728bb37a1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-hydroxyoct-2-enoylglycine 40V, Negative-QTOF	splash10-00di-9100000000-8b5e6d3c6d6ca6c8e736	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-hydroxyoct-2-enoylglycine 10V, Positive-QTOF	splash10-0002-3910000000-55791e079fa77095691e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-hydroxyoct-2-enoylglycine 20V, Positive-QTOF	splash10-00os-9200000000-8fad3d9bc32ec781dcb5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-hydroxyoct-2-enoylglycine 40V, Positive-QTOF	splash10-0avi-9000000000-7d79b362cdd93d9510fb	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 7-hydroxyoct-2-enoylglycine (HMDB0094774)

MOL for HMDB0094774 (7-hydroxyoct-2-enoylglycine)

3D MOL for HMDB0094774 (7-hydroxyoct-2-enoylglycine)

3D SDF for HMDB0094774 (7-hydroxyoct-2-enoylglycine)

3D-SDF for HMDB0094774 (7-hydroxyoct-2-enoylglycine)

PDB for HMDB0094774 (7-hydroxyoct-2-enoylglycine)

3D PDB for HMDB0094774 (7-hydroxyoct-2-enoylglycine)

SMILES for HMDB0094774 (7-hydroxyoct-2-enoylglycine)

INCHI for HMDB0094774 (7-hydroxyoct-2-enoylglycine)

Structure for HMDB0094774 (7-hydroxyoct-2-enoylglycine)

3D Structure for HMDB0094774 (7-hydroxyoct-2-enoylglycine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra