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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-08-02 20:47:32 UTC

Update Date

2022-03-07 03:18:01 UTC

HMDB ID

HMDB0094745

Secondary Accession Numbers

HMDB94745

Metabolite Identification

Common Name

3-hydroxyoct-1-enoylglycine

Description

3-hydroxyoct-1-enoylglycine 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 3-hydroxyoct-1-enoylglycine.

Structure

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

HMDB0094745
     RDKit          3D
3-hydroxyoct-1-enoylglycine
 32 31  0  0  0  0  0  0  0  0999 V2000
    3.2921    0.3023    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6156    1.3965   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639    1.2791   -0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    0.1405   -1.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8891   -1.2282   -0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890   -1.5668    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665   -2.9112    0.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947   -1.5899    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510   -2.7228    0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5765   -3.6885    0.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017   -0.4812   -0.0953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393    0.5526    0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812    1.6069    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536    1.5835   -0.9222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6753    2.6591    1.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1033    0.7808    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877   -0.3046    1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281   -0.3476   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934    1.5644   -1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986    2.3671    0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    2.2352   -1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5852    1.3309    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    0.3295   -1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840    0.1975   -2.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4216   -1.9275   -1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557   -1.4802   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4315   -0.9021    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2472   -3.4141   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660   -0.4207   -1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618    0.0202    1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5443    1.0102    1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6095    3.6292    0.8065 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  1  0
  6  8  1  0
  8  9  2  0
  9 10  2  0
  8 11  1  0
 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
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 15 32  1  0
M  END

  Mrv1652308021722102D          

 15 14  0  0  0  0            999 V2000
    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
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.6664    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
    5.3329    1.4289    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    3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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  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
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  2  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>
HMDB0094745

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NO4/c1-2-3-4-5-9(13)8(7-12)11-6-10(14)15/h9,11,13H,2-6H2,1H3,(H,14,15)

> <INCHI_KEY>
WNRQUHXKMFQBFS-UHFFFAOYSA-N

> <FORMULA>
C10H17NO4

> <MOLECULAR_WEIGHT>
215.249

> <EXACT_MASS>
215.115758031

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.789948746663143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3-hydroxy-1-oxooct-1-en-2-yl)amino]acetic acid

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
0.6329137353333335

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.656459795236842

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6494724301412678

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3884606855308768

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
53.733799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3-hydroxy-1-oxooct-1-en-2-yl)amino]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0094745
     RDKit          3D
3-hydroxyoct-1-enoylglycine
 32 31  0  0  0  0  0  0  0  0999 V2000
    3.2921    0.3023    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6156    1.3965   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639    1.2791   -0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    0.1405   -1.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8891   -1.2282   -0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890   -1.5668    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665   -2.9112    0.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947   -1.5899    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510   -2.7228    0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5765   -3.6885    0.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017   -0.4812   -0.0953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393    0.5526    0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812    1.6069    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536    1.5835   -0.9222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6753    2.6591    1.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1033    0.7808    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877   -0.3046    1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281   -0.3476   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934    1.5644   -1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986    2.3671    0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    2.2352   -1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5852    1.3309    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    0.3295   -1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840    0.1975   -2.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4216   -1.9275   -1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557   -1.4802   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4315   -0.9021    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2472   -3.4141   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660   -0.4207   -1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618    0.0202    1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5443    1.0102    1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6095    3.6292    0.8065 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  1  0
  6  8  1  0
  8  9  2  0
  9 10  2  0
  8 11  1  0
 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
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
 11 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       3.286   3.437   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       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.288   4.977   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.955   2.667   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   6.517   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      16.623   3.437   0.000  0.00  0.00           O+0
HETATM   15  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    9                                                       
CONECT    6   10   11                                                       
CONECT    7    8   12                                                       
CONECT    8    7    9   11                                                  
CONECT    9    5    8   13                                                  
CONECT   10    6   14   15                                                  
CONECT   11    6    8                                                       
CONECT   12    7                                                            
CONECT   13    9                                                            
CONECT   14   10                                                            
CONECT   15   10                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0094745
HETATM    1  C1  UNL     1       3.292   0.302   0.370  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.616   1.397  -0.358  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.164   1.279  -0.628  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.697   0.140  -1.446  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.889  -1.228  -0.934  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.189  -1.567   0.353  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.566  -2.911   0.609  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.295  -1.590   0.240  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.951  -2.723   0.465  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.577  -3.688   0.950  1.00  0.00           O  
HETATM   11  N1  UNL     1      -2.102  -0.481  -0.095  1.00  0.00           N  
HETATM   12  C9  UNL     1      -2.439   0.553   0.849  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.281   1.607   0.275  1.00  0.00           C  
HETATM   14  O3  UNL     1      -3.654   1.583  -0.922  1.00  0.00           O  
HETATM   15  O4  UNL     1      -3.675   2.659   1.081  1.00  0.00           O  
HETATM   16  H1  UNL     1       4.103   0.781   1.019  1.00  0.00           H  
HETATM   17  H2  UNL     1       2.688  -0.305   1.047  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.928  -0.348  -0.310  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.193   1.564  -1.308  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.799   2.367   0.207  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.861   2.235  -1.161  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.585   1.331   0.327  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.356   0.330  -1.808  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.284   0.197  -2.425  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.422  -1.927  -1.701  1.00  0.00           H  
HETATM   26  H11 UNL     1       1.956  -1.480  -0.892  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.431  -0.902   1.197  1.00  0.00           H  
HETATM   28  H13 UNL     1       0.247  -3.414  -0.201  1.00  0.00           H  
HETATM   29  H14 UNL     1      -2.466  -0.421  -1.058  1.00  0.00           H  
HETATM   30  H15 UNL     1      -2.962   0.020   1.698  1.00  0.00           H  
HETATM   31  H16 UNL     1      -1.544   1.010   1.347  1.00  0.00           H  
HETATM   32  H17 UNL     1      -3.609   3.629   0.807  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7    8   27
CONECT    7   28
CONECT    8    9    9   11
CONECT    9   10   10
CONECT   11   12   29
CONECT   12   13   30   31
CONECT   13   14   14   15
CONECT   15   32
END

HMDB0094745
     RDKit          3D
3-hydroxyoct-1-enoylglycine
 32 31  0  0  0  0  0  0  0  0999 V2000
    3.2921    0.3023    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6156    1.3965   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639    1.2791   -0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    0.1405   -1.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8891   -1.2282   -0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890   -1.5668    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665   -2.9112    0.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947   -1.5899    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510   -2.7228    0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5765   -3.6885    0.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017   -0.4812   -0.0953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393    0.5526    0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812    1.6069    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536    1.5835   -0.9222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6753    2.6591    1.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1033    0.7808    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877   -0.3046    1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281   -0.3476   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934    1.5644   -1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986    2.3671    0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    2.2352   -1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5852    1.3309    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    0.3295   -1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840    0.1975   -2.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4216   -1.9275   -1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557   -1.4802   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4315   -0.9021    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2472   -3.4141   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660   -0.4207   -1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618    0.0202    1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5443    1.0102    1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6095    3.6292    0.8065 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  1  0
  6  8  1  0
  8  9  2  0
  9 10  2  0
  8 11  1  0
 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
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 15 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-[(3-Hydroxy-1-oxooct-1-en-2-yl)amino]acetate	HMDB

Chemical Formula

C₁₀H₁₇NO₄

Average Molecular Weight

215.249

Monoisotopic Molecular Weight

215.115758031

IUPAC Name

2-[(3-hydroxy-1-oxooct-1-en-2-yl)amino]acetic acid

Traditional Name

[(3-hydroxy-1-oxooct-1-en-2-yl)amino]acetic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C10H17NO4/c1-2-3-4-5-9(13)8(7-12)11-6-10(14)15/h9,11,13H,2-6H2,1H3,(H,14,15)

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 20971021)

Source

Exogenous

Exogenous (HMDB: HMDB0094745)

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	1.15	ALOGPS
logP	0.63	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.65	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	53.73 m³·mol⁻¹	ChemAxon
Polarizability	22.79 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]+	153.948	31661259
DarkChem	[M-H]-	149.133	31661259
DeepCCS	[M+H]+	151.746	30932474
DeepCCS	[M-H]-	147.8	30932474
DeepCCS	[M-2H]-	185.161	30932474
DeepCCS	[M+Na]+	160.8	30932474
AllCCS	[M+H]+	150.1	32859911
AllCCS	[M+H-H2O]+	146.5	32859911
AllCCS	[M+NH4]+	153.4	32859911
AllCCS	[M+Na]+	154.4	32859911
AllCCS	[M-H]-	149.0	32859911
AllCCS	[M+Na-2H]-	149.9	32859911
AllCCS	[M+HCOO]-	150.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-hydroxyoct-1-enoylglycine	CCCCCC(O)C(NCC(O)=O)=C=O	2810.5	Standard polar	33892256
3-hydroxyoct-1-enoylglycine	CCCCCC(O)C(NCC(O)=O)=C=O	1713.0	Standard non polar	33892256
3-hydroxyoct-1-enoylglycine	CCCCCC(O)C(NCC(O)=O)=C=O	1847.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-hydroxyoct-1-enoylglycine,1TMS,isomer #1	CCCCCC(O[Si](C)(C)C)C(=C=O)NCC(=O)O	1885.8	Semi standard non polar	33892256
3-hydroxyoct-1-enoylglycine,1TMS,isomer #2	CCCCCC(O)C(=C=O)NCC(=O)O[Si](C)(C)C	1892.6	Semi standard non polar	33892256
3-hydroxyoct-1-enoylglycine,1TMS,isomer #3	CCCCCC(O)C(=C=O)N(CC(=O)O)[Si](C)(C)C	1940.7	Semi standard non polar	33892256
3-hydroxyoct-1-enoylglycine,2TMS,isomer #1	CCCCCC(O[Si](C)(C)C)C(=C=O)NCC(=O)O[Si](C)(C)C	1924.4	Semi standard non polar	33892256
3-hydroxyoct-1-enoylglycine,2TMS,isomer #2	CCCCCC(O[Si](C)(C)C)C(=C=O)N(CC(=O)O)[Si](C)(C)C	1993.0	Semi standard non polar	33892256
3-hydroxyoct-1-enoylglycine,2TMS,isomer #3	CCCCCC(O)C(=C=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	1965.4	Semi standard non polar	33892256
3-hydroxyoct-1-enoylglycine,3TMS,isomer #1	CCCCCC(O[Si](C)(C)C)C(=C=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2015.0	Semi standard non polar	33892256
3-hydroxyoct-1-enoylglycine,3TMS,isomer #1	CCCCCC(O[Si](C)(C)C)C(=C=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	1896.9	Standard non polar	33892256
3-hydroxyoct-1-enoylglycine,3TMS,isomer #1	CCCCCC(O[Si](C)(C)C)C(=C=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2053.3	Standard polar	33892256
3-hydroxyoct-1-enoylglycine,1TBDMS,isomer #1	CCCCCC(O[Si](C)(C)C(C)(C)C)C(=C=O)NCC(=O)O	2130.4	Semi standard non polar	33892256
3-hydroxyoct-1-enoylglycine,1TBDMS,isomer #2	CCCCCC(O)C(=C=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2146.1	Semi standard non polar	33892256
3-hydroxyoct-1-enoylglycine,1TBDMS,isomer #3	CCCCCC(O)C(=C=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2181.2	Semi standard non polar	33892256
3-hydroxyoct-1-enoylglycine,2TBDMS,isomer #1	CCCCCC(O[Si](C)(C)C(C)(C)C)C(=C=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2406.7	Semi standard non polar	33892256
3-hydroxyoct-1-enoylglycine,2TBDMS,isomer #2	CCCCCC(O[Si](C)(C)C(C)(C)C)C(=C=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2479.3	Semi standard non polar	33892256
3-hydroxyoct-1-enoylglycine,2TBDMS,isomer #3	CCCCCC(O)C(=C=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2468.6	Semi standard non polar	33892256
3-hydroxyoct-1-enoylglycine,3TBDMS,isomer #1	CCCCCC(O[Si](C)(C)C(C)(C)C)C(=C=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2736.9	Semi standard non polar	33892256
3-hydroxyoct-1-enoylglycine,3TBDMS,isomer #1	CCCCCC(O[Si](C)(C)C(C)(C)C)C(=C=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2458.0	Standard non polar	33892256
3-hydroxyoct-1-enoylglycine,3TBDMS,isomer #1	CCCCCC(O[Si](C)(C)C(C)(C)C)C(=C=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2454.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-hydroxyoct-1-enoylglycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-7900000000-b21393baa79f009fdb60	2017-09-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-hydroxyoct-1-enoylglycine GC-MS (2 TMS) - 70eV, Positive	splash10-00g3-9222000000-c4bcfc332a5d3cdda660	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-hydroxyoct-1-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 - 3-hydroxyoct-1-enoylglycine 10V, Negative-QTOF	splash10-03di-1790000000-0f8d0d5b203e9b42303b	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyoct-1-enoylglycine 20V, Negative-QTOF	splash10-03k9-5920000000-020d3559c26df098d025	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyoct-1-enoylglycine 40V, Negative-QTOF	splash10-08mm-9200000000-084bc4c39c52466f9aed	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyoct-1-enoylglycine 10V, Positive-QTOF	splash10-014j-1970000000-6b32b002d4ba469cabcc	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyoct-1-enoylglycine 20V, Positive-QTOF	splash10-0aba-6910000000-a26c2c8c0d50f4e956d8	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyoct-1-enoylglycine 40V, Positive-QTOF	splash10-0a4l-9100000000-de36ceeb2ec87356b5aa	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyoct-1-enoylglycine 10V, Positive-QTOF	splash10-00kb-1930000000-5bb979e0735533fd8755	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyoct-1-enoylglycine 20V, Positive-QTOF	splash10-0040-9300000000-155aa03d4310d0b17994	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyoct-1-enoylglycine 40V, Positive-QTOF	splash10-02ec-9000000000-c82f3eed7c32aea575ef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyoct-1-enoylglycine 10V, Negative-QTOF	splash10-03di-0490000000-2110664a7f3d0e8c34cc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyoct-1-enoylglycine 20V, Negative-QTOF	splash10-03l9-9840000000-2afe30f52a4d1cd45f6a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyoct-1-enoylglycine 40V, Negative-QTOF	splash10-05fu-9100000000-83b2777759cfb6f5db3c	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (24-38years old)	Not Specified	Normal	20971021	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

74849654

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131802925

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 3-hydroxyoct-1-enoylglycine (HMDB0094745)

MOL for HMDB0094745 (3-hydroxyoct-1-enoylglycine)

3D MOL for HMDB0094745 (3-hydroxyoct-1-enoylglycine)

3D SDF for HMDB0094745 (3-hydroxyoct-1-enoylglycine)

3D-SDF for HMDB0094745 (3-hydroxyoct-1-enoylglycine)

PDB for HMDB0094745 (3-hydroxyoct-1-enoylglycine)

3D PDB for HMDB0094745 (3-hydroxyoct-1-enoylglycine)

SMILES for HMDB0094745 (3-hydroxyoct-1-enoylglycine)

INCHI for HMDB0094745 (3-hydroxyoct-1-enoylglycine)

Structure for HMDB0094745 (3-hydroxyoct-1-enoylglycine)

3D Structure for HMDB0094745 (3-hydroxyoct-1-enoylglycine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra