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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-02-26 19:01:43 UTC

Update Date

2022-09-22 18:34:27 UTC

HMDB ID

HMDB0059745

Secondary Accession Numbers

HMDB59745

Metabolite Identification

Common Name

N-Acetylaminooctanoic acid

Description

N-Acetylaminooctanoic 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. N-Acetylaminooctanoic acid is a moderately basic compound (based on its pKa).

Structure

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

HMDB0059745
     RDKit          3D
N-Acetylaminooctanoic acid
 33 32  0  0  0  0  0  0  0  0999 V2000
   -4.8143    1.1384    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521    0.1841    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474    0.7220    0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016   -0.2345    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8470   -0.5351   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983   -1.4921   -0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200   -0.9965    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403    0.2238   -0.4959 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0664    0.7484    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6863    2.0181   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    0.1668    1.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -2.0734   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012   -3.2352    0.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7719   -1.7684   -0.5911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096    1.8427   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9150    1.6858    1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7406    0.5201   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655    0.0993   -1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9652   -0.7787    0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972    0.9338    1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408    1.6953    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171   -1.1515    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380    0.2734    1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070   -1.0729   -1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6134    0.3587   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268   -2.4718   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009   -1.6755   -1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880   -0.7999    1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932    2.5459    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642    1.8266   -1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219    2.7231   -0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6678    0.1337    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9131   -1.5548   -1.5656 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
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  7 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 14 33  1  0
M  END


  Mrv0541 02261312012D          

 14 13  0  0  0  0            999 V2000
    0.6974    2.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374    3.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0475    3.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875    4.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3977    3.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9377    4.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7478    4.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2879    4.9752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0979    4.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6380    5.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3679    4.0398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0178    3.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8279    3.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4777    2.9485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059745

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC(N=C(C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H19NO3/c1-3-4-5-6-7-9(10(13)14)11-8(2)12/h9H,3-7H2,1-2H3,(H,11,12)(H,13,14)

> <INCHI_KEY>
JJGNMSOJTSABGA-UHFFFAOYSA-N

> <FORMULA>
C10H19NO3

> <MOLECULAR_WEIGHT>
201.2628

> <EXACT_MASS>
201.136493479

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.611292092605574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1-hydroxyethylidene)amino]octanoic acid

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
2.3605364703333334

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.096804821671306

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3833127124659

> <JCHEM_PKA_STRONGEST_BASIC>
1.8478704026298804

> <JCHEM_POLAR_SURFACE_AREA>
69.89000000000001

> <JCHEM_REFRACTIVITY>
53.390800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1-hydroxyethylidene)amino]octanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059745
     RDKit          3D
N-Acetylaminooctanoic acid
 33 32  0  0  0  0  0  0  0  0999 V2000
   -4.8143    1.1384    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521    0.1841    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474    0.7220    0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016   -0.2345    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8470   -0.5351   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983   -1.4921   -0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200   -0.9965    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403    0.2238   -0.4959 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0664    0.7484    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6863    2.0181   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    0.1668    1.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -2.0734   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012   -3.2352    0.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7719   -1.7684   -0.5911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096    1.8427   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9150    1.6858    1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7406    0.5201   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655    0.0993   -1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9652   -0.7787    0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972    0.9338    1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408    1.6953    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171   -1.1515    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380    0.2734    1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070   -1.0729   -1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6134    0.3587   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268   -2.4718   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009   -1.6755   -1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880   -0.7999    1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932    2.5459    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642    1.8266   -1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219    2.7231   -0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6678    0.1337    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9131   -1.5548   -1.5656 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
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  7 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 14 33  1  0
M  END

HEADER    PROTEIN                                 26-FEB-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-FEB-13         0                                  
HETATM    1  C   UNK     0       1.302   5.504   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.822   6.377   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.830   7.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.342   7.250   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.350   8.414   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.863   8.123   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       9.871   9.287   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      11.383   8.996   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.391  10.160   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.887   7.541   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.367   6.668   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.879   6.377   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.358   5.504   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0059745
HETATM    1  C1  UNL     1      -4.814   1.138   0.086  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.652   0.184   0.048  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.447   0.722   0.785  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.302  -0.234   0.742  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.847  -0.535  -0.671  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.298  -1.492  -0.688  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.520  -0.996   0.045  1.00  0.00           C  
HETATM    8  N1  UNL     1       2.040   0.224  -0.496  1.00  0.00           N  
HETATM    9  C8  UNL     1       3.066   0.748   0.084  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.686   2.018  -0.399  1.00  0.00           C  
HETATM   11  O1  UNL     1       3.673   0.167   1.208  1.00  0.00           O  
HETATM   12  C10 UNL     1       2.538  -2.073  -0.037  1.00  0.00           C  
HETATM   13  O2  UNL     1       2.301  -3.235   0.380  1.00  0.00           O  
HETATM   14  O3  UNL     1       3.772  -1.768  -0.591  1.00  0.00           O  
HETATM   15  H1  UNL     1      -4.810   1.843  -0.789  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.915   1.686   1.031  1.00  0.00           H  
HETATM   17  H3  UNL     1      -5.741   0.520  -0.053  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.366   0.099  -1.041  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.965  -0.779   0.448  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.697   0.934   1.843  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.141   1.695   0.330  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.517  -1.152   1.299  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.438   0.273   1.248  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.707  -1.073  -1.167  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.613   0.359  -1.245  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.027  -2.472  -0.221  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.601  -1.676  -1.737  1.00  0.00           H  
HETATM   28  H14 UNL     1       1.288  -0.800   1.121  1.00  0.00           H  
HETATM   29  H15 UNL     1       4.193   2.546   0.435  1.00  0.00           H  
HETATM   30  H16 UNL     1       4.464   1.827  -1.175  1.00  0.00           H  
HETATM   31  H17 UNL     1       2.922   2.723  -0.789  1.00  0.00           H  
HETATM   32  H18 UNL     1       4.668   0.134   1.231  1.00  0.00           H  
HETATM   33  H19 UNL     1       3.913  -1.555  -1.566  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8   12   28
CONECT    8    9    9
CONECT    9   10   11
CONECT   10   29   30   31
CONECT   11   32
CONECT   12   13   13   14
CONECT   14   33
END

HMDB0059745
     RDKit          3D
N-Acetylaminooctanoic acid
 33 32  0  0  0  0  0  0  0  0999 V2000
   -4.8143    1.1384    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521    0.1841    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474    0.7220    0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016   -0.2345    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8470   -0.5351   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983   -1.4921   -0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200   -0.9965    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403    0.2238   -0.4959 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0664    0.7484    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6863    2.0181   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    0.1668    1.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -2.0734   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012   -3.2352    0.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7719   -1.7684   -0.5911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096    1.8427   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9150    1.6858    1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7406    0.5201   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655    0.0993   -1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9652   -0.7787    0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972    0.9338    1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408    1.6953    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171   -1.1515    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380    0.2734    1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070   -1.0729   -1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6134    0.3587   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268   -2.4718   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009   -1.6755   -1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880   -0.7999    1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932    2.5459    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642    1.8266   -1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219    2.7231   -0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6678    0.1337    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9131   -1.5548   -1.5656 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
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  7 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 14 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Acetylaminooctanoate	Generator
N-Acetyl-2-aminooctanoic acid	HMDB
2-[(1-Hydroxyethylidene)amino]octanoate	Generator
2-(Acetylamino)octanoic acid	MeSH

Chemical Formula

C₁₀H₁₉NO₃

Average Molecular Weight

201.2628

Monoisotopic Molecular Weight

201.136493479

IUPAC Name

2-[(1-hydroxyethylidene)amino]octanoic acid

Traditional Name

2-[(1-hydroxyethylidene)amino]octanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCC(N=C(C)O)C(O)=O

InChI Identifier

InChI=1S/C10H19NO3/c1-3-4-5-6-7-9(10(13)14)11-8(2)12/h9H,3-7H2,1-2H3,(H,11,12)(H,13,14)

InChI Key

JJGNMSOJTSABGA-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
Medium-chain fatty acid
Amino fatty acid
Fatty acid
Fatty acyl
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Organopnictogen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 2338430)

Cellular substructure

Membrane (HMDB: HMDB0059745)

Source

Exogenous

Exogenous (HMDB: HMDB0059745)

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
Water Solubility	1.48 g/L	ALOGPS
logP	1.81	ALOGPS
logP	2.36	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	4.38	ChemAxon
pKa (Strongest Basic)	1.85	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	7	ChemAxon
Refractivity	53.39 m³·mol⁻¹	ChemAxon
Polarizability	22.61 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]+	149.667	31661259
DarkChem	[M-H]-	145.606	31661259
DeepCCS	[M+H]+	150.531	30932474
DeepCCS	[M-H]-	146.508	30932474
DeepCCS	[M-2H]-	184.04	30932474
DeepCCS	[M+Na]+	159.705	30932474
AllCCS	[M+H]+	150.1	32859911
AllCCS	[M+H-H2O]+	146.5	32859911
AllCCS	[M+NH4]+	153.5	32859911
AllCCS	[M+Na]+	154.5	32859911
AllCCS	[M-H]-	148.6	32859911
AllCCS	[M+Na-2H]-	149.9	32859911
AllCCS	[M+HCOO]-	151.3	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.	3.73 minutes	32390414
Predicted by Siyang on May 30, 2022	10.9003 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.3 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1591.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	272.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	132.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	175.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	186.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	425.7 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	436.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	90.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	888.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	373.1 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	1089.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	254.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	310.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	344.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	166.9 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	58.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Acetylaminooctanoic acid	CCCCCCC(N=C(C)O)C(O)=O	2499.2	Standard polar	33892256
N-Acetylaminooctanoic acid	CCCCCCC(N=C(C)O)C(O)=O	1545.0	Standard non polar	33892256
N-Acetylaminooctanoic acid	CCCCCCC(N=C(C)O)C(O)=O	1552.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Acetylaminooctanoic acid,1TMS,isomer #1	CCCCCCC(N=C(C)O[Si](C)(C)C)C(=O)O	1697.1	Semi standard non polar	33892256
N-Acetylaminooctanoic acid,1TMS,isomer #2	CCCCCCC(N=C(C)O)C(=O)O[Si](C)(C)C	1662.0	Semi standard non polar	33892256
N-Acetylaminooctanoic acid,2TMS,isomer #1	CCCCCCC(N=C(C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1735.3	Semi standard non polar	33892256
N-Acetylaminooctanoic acid,1TBDMS,isomer #1	CCCCCCC(N=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O	1930.6	Semi standard non polar	33892256
N-Acetylaminooctanoic acid,1TBDMS,isomer #2	CCCCCCC(N=C(C)O)C(=O)O[Si](C)(C)C(C)(C)C	1891.1	Semi standard non polar	33892256
N-Acetylaminooctanoic acid,2TBDMS,isomer #1	CCCCCCC(N=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2172.9	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 - N-Acetylaminooctanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200000000-d1608a0228f470bfdfda	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylaminooctanoic acid GC-MS (2 TMS) - 70eV, Positive	splash10-010r-9332000000-547463091e59db2b5786	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylaminooctanoic acid 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 - N-Acetylaminooctanoic acid 10V, Positive-QTOF	splash10-0zgi-0940000000-c2b680d81b26dcd1cb88	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylaminooctanoic acid 20V, Positive-QTOF	splash10-08fr-2900000000-3b3a8ae2deeb87201c2d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylaminooctanoic acid 40V, Positive-QTOF	splash10-06r6-9200000000-d72739124295350f312c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylaminooctanoic acid 10V, Negative-QTOF	splash10-0udi-0790000000-33dbc03a10e96a358549	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylaminooctanoic acid 20V, Negative-QTOF	splash10-0a4i-2910000000-0c080db293d4324e3fed	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylaminooctanoic acid 40V, Negative-QTOF	splash10-052f-9300000000-43c7a450289fc9bef1e4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylaminooctanoic acid 10V, Positive-QTOF	splash10-0ik9-0930000000-7ec870db187e4955370d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylaminooctanoic acid 20V, Positive-QTOF	splash10-0076-9300000000-539238c169a1148fdb69	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylaminooctanoic acid 40V, Positive-QTOF	splash10-0006-9000000000-7c02f71cd664593e5392	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylaminooctanoic acid 10V, Negative-QTOF	splash10-0zfr-0790000000-873517aa37a0a7c6e0b1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylaminooctanoic acid 20V, Negative-QTOF	splash10-0a4i-3920000000-725245c9a4373f863216	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylaminooctanoic acid 40V, Negative-QTOF	splash10-052f-9100000000-fe73eef8f9e53d0b4952	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Blood
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	Not Specified	Not Specified	Normal	2338430	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

95555

PDB ID

Not Available

ChEBI ID

89901

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 N-Acetylaminooctanoic acid (HMDB0059745)

MOL for HMDB0059745 (N-Acetylaminooctanoic acid)

3D MOL for HMDB0059745 (N-Acetylaminooctanoic acid)

3D SDF for HMDB0059745 (N-Acetylaminooctanoic acid)

3D-SDF for HMDB0059745 (N-Acetylaminooctanoic acid)

PDB for HMDB0059745 (N-Acetylaminooctanoic acid)

3D PDB for HMDB0059745 (N-Acetylaminooctanoic acid)

SMILES for HMDB0059745 (N-Acetylaminooctanoic acid)

INCHI for HMDB0059745 (N-Acetylaminooctanoic acid)

Structure for HMDB0059745 (N-Acetylaminooctanoic acid)

3D Structure for HMDB0059745 (N-Acetylaminooctanoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra