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Showing metabocard for 3-(Aminomethyl)-5-methylhexanoic acid (HMDB0245784)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:50:13 UTC
Update Date2021-09-26 22:54:28 UTC
HMDB IDHMDB0245784
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-(Aminomethyl)-5-methylhexanoic acid
Description3-(Aminomethyl)-5-methylhexanoic acid, also known as 3-isobutyl gaba or pregabalin, belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. Based on a literature review a significant number of articles have been published on 3-(Aminomethyl)-5-methylhexanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(aminomethyl)-5-methylhexanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(Aminomethyl)-5-methylhexanoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245784 (3-(Aminomethyl)-5-methylhexanoic acid)


  Mrv0541 02241205492D          

 11 10  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
    2.4750    0.6039    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
    3.9039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
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3D MOL for HMDB0245784 (3-(Aminomethyl)-5-methylhexanoic acid)

HMDB0245784
     RDKit          3D
3-(Aminomethyl)-5-methylhexanoic acid
 28 27  0  0  0  0  0  0  0  0999 V2000
   -2.3318    0.8109   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693   -0.4533    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973   -1.6239   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -0.6289   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284    0.3122    0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5611    1.7686    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117    2.0497   -1.2002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506   -0.0405    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155   -1.3611    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821   -2.0325    1.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782   -1.8795    0.3344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164    1.3096   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244    1.4916    0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3940    0.5448   -0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755   -0.6448    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159   -1.9589   -1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4142   -1.3165   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253   -2.4709    0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209   -1.6699    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1057   -0.6646   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6087    0.2413    1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987    2.2650    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593    2.2756    0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1024    2.8634   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3504    1.2320   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928    0.7675    0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877    0.0388   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434   -1.2260    0.5350 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
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
 11 28  1  0
M  END
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3D SDF for HMDB0245784 (3-(Aminomethyl)-5-methylhexanoic acid)


  Mrv0541 02241205492D          

 11 10  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
    2.4750    0.6039    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
    3.9039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245784

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(CN)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)

> <INCHI_KEY>
AYXYPKUFHZROOJ-UHFFFAOYSA-N

> <FORMULA>
C8H17NO2

> <MOLECULAR_WEIGHT>
159.2261

> <EXACT_MASS>
159.125928793

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.007386565347897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(aminomethyl)-5-methylhexanoic acid

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-1.3455846782464078

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.800920428196899

> <JCHEM_PKA_STRONGEST_BASIC>
10.229664216443084

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
43.68000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(aminomethyl)-5-methylhexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245784 (3-(Aminomethyl)-5-methylhexanoic acid)

HMDB0245784
     RDKit          3D
3-(Aminomethyl)-5-methylhexanoic acid
 28 27  0  0  0  0  0  0  0  0999 V2000
   -2.3318    0.8109   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693   -0.4533    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973   -1.6239   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -0.6289   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284    0.3122    0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5611    1.7686    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117    2.0497   -1.2002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506   -0.0405    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155   -1.3611    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821   -2.0325    1.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782   -1.8795    0.3344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164    1.3096   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244    1.4916    0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3940    0.5448   -0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755   -0.6448    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159   -1.9589   -1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4142   -1.3165   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253   -2.4709    0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209   -1.6699    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1057   -0.6646   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6087    0.2413    1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987    2.2650    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593    2.2756    0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1024    2.8634   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3504    1.2320   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928    0.7675    0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877    0.0388   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434   -1.2260    0.5350 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
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
 11 28  1  0
M  END
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PDB for HMDB0245784 (3-(Aminomethyl)-5-methylhexanoic acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         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       4.620   1.127   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.287   1.127   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       8.621   0.357   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       8.621   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  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0245784 (3-(Aminomethyl)-5-methylhexanoic acid)

COMPND    HMDB0245784
HETATM    1  C1  UNL     1      -2.332   0.811  -0.102  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.669  -0.453   0.248  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.397  -1.624  -0.442  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.225  -0.629  -0.069  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.728   0.312   0.555  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.561   1.769   0.213  1.00  0.00           C  
HETATM    7  N1  UNL     1       0.712   2.050  -1.200  1.00  0.00           N  
HETATM    8  C7  UNL     1       2.151  -0.040   0.212  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.515  -1.361   0.718  1.00  0.00           C  
HETATM   10  O1  UNL     1       1.782  -2.032   1.452  1.00  0.00           O  
HETATM   11  O2  UNL     1       3.778  -1.879   0.334  1.00  0.00           O  
HETATM   12  H1  UNL     1      -1.916   1.310  -0.981  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.524   1.492   0.771  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.394   0.545  -0.420  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.775  -0.645   1.346  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.816  -1.959  -1.335  1.00  0.00           H  
HETATM   17  H6  UNL     1      -3.414  -1.316  -0.759  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.525  -2.471   0.257  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.021  -1.670   0.230  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.106  -0.665  -1.194  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.609   0.241   1.671  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.299   2.265   0.664  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.459   2.276   0.694  1.00  0.00           H  
HETATM   24  H13 UNL     1       0.102   2.863  -1.428  1.00  0.00           H  
HETATM   25  H14 UNL     1       0.350   1.232  -1.731  1.00  0.00           H  
HETATM   26  H15 UNL     1       2.793   0.767   0.661  1.00  0.00           H  
HETATM   27  H16 UNL     1       2.288   0.039  -0.898  1.00  0.00           H  
HETATM   28  H17 UNL     1       4.543  -1.226   0.535  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   15
CONECT    3   16   17   18
CONECT    4    5   19   20
CONECT    5    6    8   21
CONECT    6    7   22   23
CONECT    7   24   25
CONECT    8    9   26   27
CONECT    9   10   10   11
CONECT   11   28
END
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SMILES for HMDB0245784 (3-(Aminomethyl)-5-methylhexanoic acid)

CC(C)CC(CN)CC(O)=O
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INCHI for HMDB0245784 (3-(Aminomethyl)-5-methylhexanoic acid)

InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-(Aminomethyl)-5-methylhexanoateGenerator
PregabalinHMDB
LyricaHMDB
3-Isobutyl gabaHMDB
3 Isobutyl gabaHMDB
(S)-3-(Aminomethyl)-5-methylhexanoic acidHMDB
GABA, 3-isobutylHMDB
(R-)-3-Isobutyl gabaHMDB
(S+)-3-isobutyl gabaHMDB
Chemical FormulaC8H17NO2
Average Molecular Weight159.2261
Monoisotopic Molecular Weight159.125928793
IUPAC Name3-(aminomethyl)-5-methylhexanoic acid
Traditional Name3-(aminomethyl)-5-methylhexanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)CC(CN)CC(O)=O
InChI Identifier
InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)
InChI KeyAYXYPKUFHZROOJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentGamma amino acids and derivatives
Alternative Parents
Substituents
  • Gamma amino acid or derivatives
  • Medium-chain fatty acid
  • Amino fatty acid
  • Branched fatty acid
  • Fatty acyl
  • Fatty acid
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Amine
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.4ALOGPS
logP-1.3ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)4.8ChemAxon
pKa (Strongest Basic)10.23ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity43.68 m³·mol⁻¹ChemAxon
Polarizability18.01 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+138.98530932474
DeepCCS[M-H]-135.35230932474
DeepCCS[M-2H]-172.43430932474
DeepCCS[M+Na]+147.79630932474
AllCCS[M+H]+137.732859911
AllCCS[M+H-H2O]+133.832859911
AllCCS[M+NH4]+141.432859911
AllCCS[M+Na]+142.432859911
AllCCS[M-H]-137.632859911
AllCCS[M+Na-2H]-139.732859911
AllCCS[M+HCOO]-142.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.8474 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.5 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid782.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid269.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid99.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid162.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid70.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid300.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid298.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)412.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid666.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid246.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid859.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid180.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid236.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate462.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA377.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water208.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-(Aminomethyl)-5-methylhexanoic acidCC(C)CC(CN)CC(O)=O2226.1Standard polar33892256
3-(Aminomethyl)-5-methylhexanoic acidCC(C)CC(CN)CC(O)=O1323.0Standard non polar33892256
3-(Aminomethyl)-5-methylhexanoic acidCC(C)CC(CN)CC(O)=O1354.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-(Aminomethyl)-5-methylhexanoic acid,2TMS,isomer #1CC(C)CC(CN[Si](C)(C)C)CC(=O)O[Si](C)(C)C1508.9Semi standard non polar33892256
3-(Aminomethyl)-5-methylhexanoic acid,2TMS,isomer #1CC(C)CC(CN[Si](C)(C)C)CC(=O)O[Si](C)(C)C1569.4Standard non polar33892256
3-(Aminomethyl)-5-methylhexanoic acid,2TMS,isomer #1CC(C)CC(CN[Si](C)(C)C)CC(=O)O[Si](C)(C)C1610.0Standard polar33892256
3-(Aminomethyl)-5-methylhexanoic acid,2TMS,isomer #2CC(C)CC(CC(=O)O)CN([Si](C)(C)C)[Si](C)(C)C1712.0Semi standard non polar33892256
3-(Aminomethyl)-5-methylhexanoic acid,2TMS,isomer #2CC(C)CC(CC(=O)O)CN([Si](C)(C)C)[Si](C)(C)C1620.8Standard non polar33892256
3-(Aminomethyl)-5-methylhexanoic acid,2TMS,isomer #2CC(C)CC(CC(=O)O)CN([Si](C)(C)C)[Si](C)(C)C1790.5Standard polar33892256
3-(Aminomethyl)-5-methylhexanoic acid,3TMS,isomer #1CC(C)CC(CC(=O)O[Si](C)(C)C)CN([Si](C)(C)C)[Si](C)(C)C1720.3Semi standard non polar33892256
3-(Aminomethyl)-5-methylhexanoic acid,3TMS,isomer #1CC(C)CC(CC(=O)O[Si](C)(C)C)CN([Si](C)(C)C)[Si](C)(C)C1713.0Standard non polar33892256
3-(Aminomethyl)-5-methylhexanoic acid,3TMS,isomer #1CC(C)CC(CC(=O)O[Si](C)(C)C)CN([Si](C)(C)C)[Si](C)(C)C1607.8Standard polar33892256
3-(Aminomethyl)-5-methylhexanoic acid,2TBDMS,isomer #1CC(C)CC(CN[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C1968.1Semi standard non polar33892256
3-(Aminomethyl)-5-methylhexanoic acid,2TBDMS,isomer #1CC(C)CC(CN[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C1943.5Standard non polar33892256
3-(Aminomethyl)-5-methylhexanoic acid,2TBDMS,isomer #1CC(C)CC(CN[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C1898.9Standard polar33892256
3-(Aminomethyl)-5-methylhexanoic acid,2TBDMS,isomer #2CC(C)CC(CC(=O)O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2113.4Semi standard non polar33892256
3-(Aminomethyl)-5-methylhexanoic acid,2TBDMS,isomer #2CC(C)CC(CC(=O)O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1992.1Standard non polar33892256
3-(Aminomethyl)-5-methylhexanoic acid,2TBDMS,isomer #2CC(C)CC(CC(=O)O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1995.0Standard polar33892256
3-(Aminomethyl)-5-methylhexanoic acid,3TBDMS,isomer #1CC(C)CC(CC(=O)O[Si](C)(C)C(C)(C)C)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2391.2Semi standard non polar33892256
3-(Aminomethyl)-5-methylhexanoic acid,3TBDMS,isomer #1CC(C)CC(CC(=O)O[Si](C)(C)C(C)(C)C)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2266.2Standard non polar33892256
3-(Aminomethyl)-5-methylhexanoic acid,3TBDMS,isomer #1CC(C)CC(CC(=O)O[Si](C)(C)C(C)(C)C)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2002.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Aminomethyl)-5-methylhexanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9100000000-ff23b21ef03ce99e7cce2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Aminomethyl)-5-methylhexanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Aminomethyl)-5-methylhexanoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Aminomethyl)-5-methylhexanoic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Aminomethyl)-5-methylhexanoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Aminomethyl)-5-methylhexanoic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Aminomethyl)-5-methylhexanoic acid 10V, Positive-QTOFsplash10-0006-0900000000-0c884936ec29f20dd4462019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Aminomethyl)-5-methylhexanoic acid 20V, Positive-QTOFsplash10-03gm-6900000000-23dfe4b72da1fc9c46262019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Aminomethyl)-5-methylhexanoic acid 40V, Positive-QTOFsplash10-0a59-9000000000-9031d5c8ed5b57a819762019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Aminomethyl)-5-methylhexanoic acid 10V, Negative-QTOFsplash10-0bt9-0900000000-accf556a8a6b8e350bdb2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Aminomethyl)-5-methylhexanoic acid 20V, Negative-QTOFsplash10-08fu-0900000000-12de3f3fc39ea95aa7072019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Aminomethyl)-5-methylhexanoic acid 40V, Negative-QTOFsplash10-06r7-9300000000-786230bccf21c5d87ec12019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Aminomethyl)-5-methylhexanoic acid 10V, Positive-QTOFsplash10-03dl-3900000000-be9b61b004df08699e412021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Aminomethyl)-5-methylhexanoic acid 20V, Positive-QTOFsplash10-0a5a-9300000000-8ca83d88c3f462e7df442021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Aminomethyl)-5-methylhexanoic acid 40V, Positive-QTOFsplash10-0a4i-9000000000-f51a4cccee10793ab4bc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Aminomethyl)-5-methylhexanoic acid 10V, Negative-QTOFsplash10-0a4i-0900000000-9a69331cda0e3a9127fb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Aminomethyl)-5-methylhexanoic acid 20V, Negative-QTOFsplash10-006x-1900000000-1b2b78d65f2bb4171c8c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Aminomethyl)-5-methylhexanoic acid 40V, Negative-QTOFsplash10-0006-9000000000-6af719f8e3b08b963f742021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID3902475
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4715169
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]