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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-08-02 20:47:30 UTC

Update Date

2022-03-07 03:18:01 UTC

HMDB ID

HMDB0094736

Secondary Accession Numbers

HMDB94736

Metabolite Identification

Common Name

1-hydroxyoct-6-enoylglycine

Description

2-[(carboxymethyl)amino]oct-6-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-[(carboxymethyl)amino]oct-6-enoic acid is a very strong basic compound (based on its pKa).

Structure

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

HMDB0094736
     RDKit          3D
1-hydroxyoct-6-enoylglycine
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.4961    1.7641    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8949    0.5054   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8519   -0.0696    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763   -1.3401   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153   -1.1489   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -0.7362    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.5088    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032   -0.1268    1.1461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400    0.3353    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4802    1.6177   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4404    2.3089   -0.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6178    2.1215   -0.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9366   -1.6851   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7995   -2.4166   -0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363   -2.0710   -1.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5880    1.7413   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0709    2.6665   -0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514    1.8749    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241    0.0193   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    0.4140    1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138   -1.6578   -1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   -2.1099    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459   -0.4550   -1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923   -2.1382   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024   -1.5674    1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986    0.1901    1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3705    0.3161   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932    0.3288    1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3148    0.4722    1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552   -0.4632   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8428    3.1060   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649   -1.2878   -2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  7 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
  9 29  1  0
  9 30  1  0
 12 31  1  0
 15 32  1  0
M  END


  Mrv1652308021722092D          

 15 14  0  0  0  0            999 V2000
    1.0461    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    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
    6.0474    1.8414    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
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  3  2  2  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
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  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>
HMDB0094736

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NO4/c1-2-3-4-5-6-8(10(14)15)11-7-9(12)13/h2-3,8,11H,4-7H2,1H3,(H,12,13)(H,14,15)

> <INCHI_KEY>
TXWVUJLZINCLCH-UHFFFAOYSA-N

> <FORMULA>
C10H17NO4

> <MOLECULAR_WEIGHT>
215.249

> <EXACT_MASS>
215.115758031

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.97627570054887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(carboxymethyl)amino]oct-6-enoic acid

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-1.4158624592660858

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.541838411321211

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8078335644858265

> <JCHEM_PKA_STRONGEST_BASIC>
8.619642157023772

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
55.40110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(carboxymethyl)amino]oct-6-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0094736
     RDKit          3D
1-hydroxyoct-6-enoylglycine
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.4961    1.7641    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8949    0.5054   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8519   -0.0696    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763   -1.3401   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153   -1.1489   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -0.7362    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.5088    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032   -0.1268    1.1461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400    0.3353    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4802    1.6177   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4404    2.3089   -0.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6178    2.1215   -0.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9366   -1.6851   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7995   -2.4166   -0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363   -2.0710   -1.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5880    1.7413   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0709    2.6665   -0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514    1.8749    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241    0.0193   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    0.4140    1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138   -1.6578   -1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   -2.1099    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459   -0.4550   -1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923   -2.1382   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024   -1.5674    1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986    0.1901    1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3705    0.3161   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932    0.3288    1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3148    0.4722    1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552   -0.4632   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8428    3.1060   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649   -1.2878   -2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  7 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
  9 29  1  0
  9 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       1.953   5.747   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   4.977   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.621   4.977   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       9.955   2.667   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      13.956   3.437   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      12.622   1.127   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       9.955   5.747   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       7.287   5.747   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    8                                                       
CONECT    7    9   11                                                       
CONECT    8    6   10   11                                                  
CONECT    9    7   12   13                                                  
CONECT   10    8   14   15                                                  
CONECT   11    7    8                                                       
CONECT   12    9                                                            
CONECT   13    9                                                            
CONECT   14   10                                                            
CONECT   15   10                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0094736
HETATM    1  C1  UNL     1       4.496   1.764   0.157  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.895   0.505  -0.321  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.852  -0.070   0.279  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.276  -1.340  -0.241  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.815  -1.149  -0.619  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.016  -0.736   0.561  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.429  -0.509   0.075  1.00  0.00           C  
HETATM    8  N1  UNL     1      -2.303  -0.127   1.146  1.00  0.00           N  
HETATM    9  C8  UNL     1      -3.540   0.335   0.614  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.480   1.618  -0.130  1.00  0.00           C  
HETATM   11  O1  UNL     1      -2.440   2.309  -0.262  1.00  0.00           O  
HETATM   12  O2  UNL     1      -4.618   2.121  -0.732  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.937  -1.685  -0.612  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.800  -2.417  -0.020  1.00  0.00           O  
HETATM   15  O4  UNL     1      -1.536  -2.071  -1.910  1.00  0.00           O  
HETATM   16  H1  UNL     1       5.588   1.741  -0.099  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.071   2.667  -0.301  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.451   1.875   1.271  1.00  0.00           H  
HETATM   19  H4  UNL     1       4.324   0.019  -1.206  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.434   0.414   1.149  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.814  -1.658  -1.130  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.289  -2.110   0.574  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.746  -0.455  -1.462  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.392  -2.138  -0.949  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.002  -1.567   1.317  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.399   0.190   1.031  1.00  0.00           H  
HETATM   27  H12 UNL     1      -1.370   0.316  -0.649  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.893   0.329   1.952  1.00  0.00           H  
HETATM   29  H14 UNL     1      -4.315   0.472   1.423  1.00  0.00           H  
HETATM   30  H15 UNL     1      -3.955  -0.463  -0.034  1.00  0.00           H  
HETATM   31  H16 UNL     1      -4.843   3.106  -0.761  1.00  0.00           H  
HETATM   32  H17 UNL     1      -1.365  -1.288  -2.544  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3   19
CONECT    3    4   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   13   27
CONECT    8    9   28
CONECT    9   10   29   30
CONECT   10   11   11   12
CONECT   12   31
CONECT   13   14   14   15
CONECT   15   32
END

HMDB0094736
     RDKit          3D
1-hydroxyoct-6-enoylglycine
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.4961    1.7641    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8949    0.5054   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8519   -0.0696    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763   -1.3401   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153   -1.1489   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -0.7362    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.5088    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032   -0.1268    1.1461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400    0.3353    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4802    1.6177   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4404    2.3089   -0.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6178    2.1215   -0.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9366   -1.6851   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7995   -2.4166   -0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363   -2.0710   -1.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5880    1.7413   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0709    2.6665   -0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514    1.8749    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241    0.0193   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    0.4140    1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138   -1.6578   -1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   -2.1099    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459   -0.4550   -1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923   -2.1382   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024   -1.5674    1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986    0.1901    1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3705    0.3161   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932    0.3288    1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3148    0.4722    1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552   -0.4632   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8428    3.1060   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649   -1.2878   -2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  7 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
  9 29  1  0
  9 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-[(Carboxymethyl)amino]oct-6-enoate	Generator

Chemical Formula

C₁₀H₁₇NO₄

Average Molecular Weight

215.249

Monoisotopic Molecular Weight

215.115758031

IUPAC Name

2-[(carboxymethyl)amino]oct-6-enoic acid

Traditional Name

2-[(carboxymethyl)amino]oct-6-enoic acid

CAS Registry Number

Not Available

SMILES

CC=CCCCC(NCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C10H17NO4/c1-2-3-4-5-6-8(10(14)15)11-7-9(12)13/h2-3,8,11H,4-7H2,1H3,(H,12,13)(H,14,15)

InChI Key

TXWVUJLZINCLCH-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
Medium-chain fatty acid
Amino fatty acid
Dicarboxylic acid or derivatives
Unsaturated fatty acid
Fatty acyl
Fatty acid
Amino acid
Carboxylic acid
Secondary aliphatic amine
Secondary amine
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Amine
Organic oxide
Hydrocarbon derivative
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	0.21	ALOGPS
logP	-1.4	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	2.81	ChemAxon
pKa (Strongest Basic)	8.62	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	55.4 m³·mol⁻¹	ChemAxon
Polarizability	22.98 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	154.06	31661259
DarkChem	[M-H]-	151.56	31661259
DeepCCS	[M+H]+	145.982	30932474
DeepCCS	[M-H]-	142.034	30932474
DeepCCS	[M-2H]-	179.794	30932474
DeepCCS	[M+Na]+	155.458	30932474
AllCCS	[M+H]+	151.8	32859911
AllCCS	[M+H-H2O]+	148.2	32859911
AllCCS	[M+NH4]+	155.1	32859911
AllCCS	[M+Na]+	156.1	32859911
AllCCS	[M-H]-	150.1	32859911
AllCCS	[M+Na-2H]-	151.1	32859911
AllCCS	[M+HCOO]-	152.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-hydroxyoct-6-enoylglycine	CC=CCCCC(NCC(O)=O)C(O)=O	2968.9	Standard polar	33892256
1-hydroxyoct-6-enoylglycine	CC=CCCCC(NCC(O)=O)C(O)=O	1604.9	Standard non polar	33892256
1-hydroxyoct-6-enoylglycine	CC=CCCCC(NCC(O)=O)C(O)=O	1838.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-hydroxyoct-6-enoylglycine,1TMS,isomer #1	CC=CCCCC(NCC(=O)O[Si](C)(C)C)C(=O)O	1861.5	Semi standard non polar	33892256
1-hydroxyoct-6-enoylglycine,1TMS,isomer #2	CC=CCCCC(NCC(=O)O)C(=O)O[Si](C)(C)C	1855.9	Semi standard non polar	33892256
1-hydroxyoct-6-enoylglycine,1TMS,isomer #3	CC=CCCCC(C(=O)O)N(CC(=O)O)[Si](C)(C)C	1906.0	Semi standard non polar	33892256
1-hydroxyoct-6-enoylglycine,2TMS,isomer #1	CC=CCCCC(NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1870.1	Semi standard non polar	33892256
1-hydroxyoct-6-enoylglycine,2TMS,isomer #2	CC=CCCCC(C(=O)O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	1926.9	Semi standard non polar	33892256
1-hydroxyoct-6-enoylglycine,2TMS,isomer #3	CC=CCCCC(C(=O)O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C	1930.9	Semi standard non polar	33892256
1-hydroxyoct-6-enoylglycine,3TMS,isomer #1	CC=CCCCC(C(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	1918.9	Semi standard non polar	33892256
1-hydroxyoct-6-enoylglycine,3TMS,isomer #1	CC=CCCCC(C(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	1951.1	Standard non polar	33892256
1-hydroxyoct-6-enoylglycine,3TMS,isomer #1	CC=CCCCC(C(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2033.0	Standard polar	33892256
1-hydroxyoct-6-enoylglycine,1TBDMS,isomer #1	CC=CCCCC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2104.1	Semi standard non polar	33892256
1-hydroxyoct-6-enoylglycine,1TBDMS,isomer #2	CC=CCCCC(NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2093.8	Semi standard non polar	33892256
1-hydroxyoct-6-enoylglycine,1TBDMS,isomer #3	CC=CCCCC(C(=O)O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2137.6	Semi standard non polar	33892256
1-hydroxyoct-6-enoylglycine,2TBDMS,isomer #1	CC=CCCCC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2299.9	Semi standard non polar	33892256
1-hydroxyoct-6-enoylglycine,2TBDMS,isomer #2	CC=CCCCC(C(=O)O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2389.8	Semi standard non polar	33892256
1-hydroxyoct-6-enoylglycine,2TBDMS,isomer #3	CC=CCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2386.0	Semi standard non polar	33892256
1-hydroxyoct-6-enoylglycine,3TBDMS,isomer #1	CC=CCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2603.0	Semi standard non polar	33892256
1-hydroxyoct-6-enoylglycine,3TBDMS,isomer #1	CC=CCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2535.4	Standard non polar	33892256
1-hydroxyoct-6-enoylglycine,3TBDMS,isomer #1	CC=CCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2373.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-hydroxyoct-6-enoylglycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9600000000-8a48a99c5ff2e8153300	2017-09-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-hydroxyoct-6-enoylglycine GC-MS (2 TMS) - 70eV, Positive	splash10-00du-9341000000-9c72d0adc59b24b52414	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-hydroxyoct-6-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 - 1-hydroxyoct-6-enoylglycine 10V, Negative-QTOF	splash10-03di-0790000000-e0f6a06834df4c7ba237	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-hydroxyoct-6-enoylglycine 20V, Negative-QTOF	splash10-0229-1930000000-48a54c484866494a9dad	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-hydroxyoct-6-enoylglycine 40V, Negative-QTOF	splash10-05fr-9300000000-943e83e43f74c3f4f423	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-hydroxyoct-6-enoylglycine 10V, Positive-QTOF	splash10-00xs-0930000000-a4d7abba2708354220df	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-hydroxyoct-6-enoylglycine 20V, Positive-QTOF	splash10-00di-3900000000-b943a5d9ba4f39a4614e	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-hydroxyoct-6-enoylglycine 40V, Positive-QTOF	splash10-05fr-9600000000-8fa79ccd1d911536055c	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-hydroxyoct-6-enoylglycine 10V, Positive-QTOF	splash10-014i-1390000000-062e810bb3fd041b1df6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-hydroxyoct-6-enoylglycine 20V, Positive-QTOF	splash10-014m-9400000000-5baaa30e0c722e04e55a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-hydroxyoct-6-enoylglycine 40V, Positive-QTOF	splash10-014l-9000000000-dd9c3ecc798587fb18a8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-hydroxyoct-6-enoylglycine 10V, Negative-QTOF	splash10-03di-1090000000-ffd96dd86e7578839ff4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-hydroxyoct-6-enoylglycine 20V, Negative-QTOF	splash10-03k9-5690000000-80fe590ccb04924c9861	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-hydroxyoct-6-enoylglycine 40V, Negative-QTOF	splash10-00di-9200000000-3d08819372bc165ba3f1	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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

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 1-hydroxyoct-6-enoylglycine (HMDB0094736)

MOL for HMDB0094736 (1-hydroxyoct-6-enoylglycine)

3D MOL for HMDB0094736 (1-hydroxyoct-6-enoylglycine)

3D SDF for HMDB0094736 (1-hydroxyoct-6-enoylglycine)

3D-SDF for HMDB0094736 (1-hydroxyoct-6-enoylglycine)

PDB for HMDB0094736 (1-hydroxyoct-6-enoylglycine)

3D PDB for HMDB0094736 (1-hydroxyoct-6-enoylglycine)

SMILES for HMDB0094736 (1-hydroxyoct-6-enoylglycine)

INCHI for HMDB0094736 (1-hydroxyoct-6-enoylglycine)

Structure for HMDB0094736 (1-hydroxyoct-6-enoylglycine)

3D Structure for HMDB0094736 (1-hydroxyoct-6-enoylglycine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra