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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:40:22 UTC

Update Date

2021-09-26 22:55:51 UTC

HMDB ID

HMDB0246654

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Naphthylaminomethyl-gamma-aminobutyric acid

Description

2-Naphthylaminomethyl-gamma-aminobutyric acid 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 very few articles have been published on 2-Naphthylaminomethyl-gamma-aminobutyric acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-naphthylaminomethyl-gamma-aminobutyric acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Naphthylaminomethyl-gamma-aminobutyric 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

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

HMDB0246654
     RDKit          3D
2-Naphthylaminomethyl-gamma-aminobutyric acid
 37 38  0  0  0  0  0  0  0  0999 V2000
   -6.9912    0.6754   -1.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6366   -0.1676   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5822   -0.9738    0.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2236   -0.2973    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3000    0.5536   -0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264    0.3414   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377    0.9141   -0.8536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628    0.9313    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099   -0.2344   -0.1451 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754   -0.3574    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9535   -1.3941    0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3094   -1.5322    1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2161   -0.6631    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999   -0.7960    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4683    0.0907    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9908    1.1163   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6593    1.2688   -0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    0.3799   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025    0.4876   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4635   -1.9924    0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9617   -0.2017    1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9524   -1.3739   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4241    0.2899   -1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6190    1.6234   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7678   -0.7920   -0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9299    0.6605    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6312    0.4673   -1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998    1.0536    1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253    1.8769   -0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418   -1.1287   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -2.0676    1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667   -2.3467    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665   -1.6033    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5381    0.0074    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    1.8287   -1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468    2.0353   -1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775    1.3202   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 10  1  0
 18 13  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
  8 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 19 37  1  0
M  END

  Mrv1652309112101402D          

 19 20  0  0  0  0            999 V2000
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246654

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCCNCNC1=CC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N2O2/c18-15(19)6-3-9-16-11-17-14-8-7-12-4-1-2-5-13(12)10-14/h1-2,4-5,7-8,10,16-17H,3,6,9,11H2,(H,18,19)

> <INCHI_KEY>
LJCZRFFCDLIUBV-UHFFFAOYSA-N

> <FORMULA>
C15H18N2O2

> <MOLECULAR_WEIGHT>
258.321

> <EXACT_MASS>
258.136827828

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.413221963101826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({[(naphthalen-2-yl)amino]methyl}amino)butanoic acid

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
-0.2578859378733208

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.432362269996656

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4006921163175265

> <JCHEM_PKA_STRONGEST_BASIC>
7.888127997725654

> <JCHEM_POLAR_SURFACE_AREA>
61.36

> <JCHEM_REFRACTIVITY>
75.77489999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(naphthalen-2-ylamino)methyl]amino}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246654
     RDKit          3D
2-Naphthylaminomethyl-gamma-aminobutyric acid
 37 38  0  0  0  0  0  0  0  0999 V2000
   -6.9912    0.6754   -1.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6366   -0.1676   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5822   -0.9738    0.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2236   -0.2973    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3000    0.5536   -0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264    0.3414   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377    0.9141   -0.8536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628    0.9313    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099   -0.2344   -0.1451 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754   -0.3574    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9535   -1.3941    0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3094   -1.5322    1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2161   -0.6631    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999   -0.7960    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4683    0.0907    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9908    1.1163   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6593    1.2688   -0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    0.3799   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025    0.4876   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4635   -1.9924    0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9617   -0.2017    1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9524   -1.3739   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4241    0.2899   -1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6190    1.6234   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7678   -0.7920   -0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9299    0.6605    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6312    0.4673   -1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998    1.0536    1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253    1.8769   -0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418   -1.1287   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -2.0676    1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667   -2.3467    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665   -1.6033    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5381    0.0074    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    1.8287   -1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468    2.0353   -1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775    1.3202   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 10  1  0
 18 13  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
  8 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 19 37  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668   5.390   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -0.000   3.080   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9    1                                                       
CONECT   11    6   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0246654
HETATM    1  O1  UNL     1      -6.991   0.675  -1.015  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.637  -0.168  -0.162  1.00  0.00           C  
HETATM    3  O2  UNL     1      -7.582  -0.974   0.446  1.00  0.00           O  
HETATM    4  C2  UNL     1      -5.224  -0.297   0.191  1.00  0.00           C  
HETATM    5  C3  UNL     1      -4.300   0.554  -0.699  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.926   0.341  -0.139  1.00  0.00           C  
HETATM    7  N1  UNL     1      -1.838   0.914  -0.854  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.663   0.931   0.015  1.00  0.00           C  
HETATM    9  N2  UNL     1       0.110  -0.234  -0.145  1.00  0.00           N  
HETATM   10  C6  UNL     1       1.475  -0.357   0.179  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.953  -1.394   0.983  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.309  -1.532   1.193  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.216  -0.663   0.626  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.600  -0.796   0.813  1.00  0.00           C  
HETATM   15  C11 UNL     1       6.468   0.091   0.208  1.00  0.00           C  
HETATM   16  C12 UNL     1       5.991   1.116  -0.580  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.659   1.269  -0.777  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.777   0.380  -0.176  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.402   0.488  -0.368  1.00  0.00           C  
HETATM   20  H1  UNL     1      -7.464  -1.992   0.466  1.00  0.00           H  
HETATM   21  H2  UNL     1      -4.962  -0.202   1.237  1.00  0.00           H  
HETATM   22  H3  UNL     1      -4.952  -1.374  -0.071  1.00  0.00           H  
HETATM   23  H4  UNL     1      -4.424   0.290  -1.756  1.00  0.00           H  
HETATM   24  H5  UNL     1      -4.619   1.623  -0.566  1.00  0.00           H  
HETATM   25  H6  UNL     1      -2.768  -0.792  -0.129  1.00  0.00           H  
HETATM   26  H7  UNL     1      -2.930   0.660   0.922  1.00  0.00           H  
HETATM   27  H8  UNL     1      -1.631   0.467  -1.760  1.00  0.00           H  
HETATM   28  H9  UNL     1      -1.000   1.054   1.043  1.00  0.00           H  
HETATM   29  H10 UNL     1      -0.125   1.877  -0.277  1.00  0.00           H  
HETATM   30  H11 UNL     1      -0.342  -1.129  -0.527  1.00  0.00           H  
HETATM   31  H12 UNL     1       1.245  -2.068   1.436  1.00  0.00           H  
HETATM   32  H13 UNL     1       3.667  -2.347   1.838  1.00  0.00           H  
HETATM   33  H14 UNL     1       5.966  -1.603   1.424  1.00  0.00           H  
HETATM   34  H15 UNL     1       7.538   0.007   0.332  1.00  0.00           H  
HETATM   35  H16 UNL     1       6.674   1.829  -1.056  1.00  0.00           H  
HETATM   36  H17 UNL     1       4.247   2.035  -1.391  1.00  0.00           H  
HETATM   37  H18 UNL     1       2.078   1.320  -1.005  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27
CONECT    8    9   28   29
CONECT    9   10   30
CONECT   10   11   11   19
CONECT   11   12   31
CONECT   12   13   13   32
CONECT   13   14   18
CONECT   14   15   15   33
CONECT   15   16   34
CONECT   16   17   17   35
CONECT   17   18   36
CONECT   18   19   19
CONECT   19   37
END

HMDB0246654
     RDKit          3D
2-Naphthylaminomethyl-gamma-aminobutyric acid
 37 38  0  0  0  0  0  0  0  0999 V2000
   -6.9912    0.6754   -1.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6366   -0.1676   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5822   -0.9738    0.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2236   -0.2973    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3000    0.5536   -0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264    0.3414   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377    0.9141   -0.8536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628    0.9313    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099   -0.2344   -0.1451 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754   -0.3574    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9535   -1.3941    0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3094   -1.5322    1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2161   -0.6631    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999   -0.7960    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4683    0.0907    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9908    1.1163   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6593    1.2688   -0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    0.3799   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025    0.4876   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4635   -1.9924    0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9617   -0.2017    1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9524   -1.3739   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4241    0.2899   -1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6190    1.6234   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7678   -0.7920   -0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9299    0.6605    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6312    0.4673   -1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998    1.0536    1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253    1.8769   -0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418   -1.1287   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -2.0676    1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667   -2.3467    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665   -1.6033    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5381    0.0074    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    1.8287   -1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468    2.0353   -1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775    1.3202   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 10  1  0
 18 13  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
  8 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 19 37  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Naphthylaminomethyl-g-aminobutyrate	Generator
2-Naphthylaminomethyl-g-aminobutyric acid	Generator
2-Naphthylaminomethyl-gamma-aminobutyrate	Generator
2-Naphthylaminomethyl-γ-aminobutyrate	Generator
2-Naphthylaminomethyl-γ-aminobutyric acid	Generator

Chemical Formula

C₁₅H₁₈N₂O₂

Average Molecular Weight

258.321

Monoisotopic Molecular Weight

258.136827828

IUPAC Name

4-({[(naphthalen-2-yl)amino]methyl}amino)butanoic acid

Traditional Name

4-{[(naphthalen-2-ylamino)methyl]amino}butanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCNCNC1=CC2=CC=CC=C2C=C1

InChI Identifier

InChI=1S/C15H18N2O2/c18-15(19)6-3-9-16-11-17-14-8-7-12-4-1-2-5-13(12)10-14/h1-2,4-5,7-8,10,16-17H,3,6,9,11H2,(H,18,19)

InChI Key

LJCZRFFCDLIUBV-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Gamma amino acids and derivatives

Alternative Parents

Substituents

Gamma amino acid or derivatives
Naphthalene
Secondary aliphatic/aromatic amine
Benzenoid
Amino acid
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Secondary amine
Amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	1.62	ALOGPS
logP	-0.26	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	4.4	ChemAxon
pKa (Strongest Basic)	7.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	61.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	75.77 m³·mol⁻¹	ChemAxon
Polarizability	29.41 Å³	ChemAxon
Number of Rings	2	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
DeepCCS	[M+H]+	159.162	30932474
DeepCCS	[M-H]-	156.805	30932474
DeepCCS	[M-2H]-	190.061	30932474
DeepCCS	[M+Na]+	165.256	30932474
AllCCS	[M+H]+	159.9	32859911
AllCCS	[M+H-H2O]+	156.5	32859911
AllCCS	[M+NH4]+	163.1	32859911
AllCCS	[M+Na]+	164.0	32859911
AllCCS	[M-H]-	165.0	32859911
AllCCS	[M+Na-2H]-	165.0	32859911
AllCCS	[M+HCOO]-	165.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Naphthylaminomethyl-gamma-aminobutyric acid	OC(=O)CCCNCNC1=CC2=CC=CC=C2C=C1	3795.4	Standard polar	33892256
2-Naphthylaminomethyl-gamma-aminobutyric acid	OC(=O)CCCNCNC1=CC2=CC=CC=C2C=C1	2330.5	Standard non polar	33892256
2-Naphthylaminomethyl-gamma-aminobutyric acid	OC(=O)CCCNCNC1=CC2=CC=CC=C2C=C1	2637.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Naphthylaminomethyl-gamma-aminobutyric acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCCN(CNC1=CC=C2C=CC=CC2=C1)[Si](C)(C)C	2663.3	Semi standard non polar	33892256
2-Naphthylaminomethyl-gamma-aminobutyric acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCCN(CNC1=CC=C2C=CC=CC2=C1)[Si](C)(C)C	2591.7	Standard non polar	33892256
2-Naphthylaminomethyl-gamma-aminobutyric acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCCN(CNC1=CC=C2C=CC=CC2=C1)[Si](C)(C)C	3280.5	Standard polar	33892256
2-Naphthylaminomethyl-gamma-aminobutyric acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCCNCN(C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C	2484.8	Semi standard non polar	33892256
2-Naphthylaminomethyl-gamma-aminobutyric acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCCNCN(C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C	2601.2	Standard non polar	33892256
2-Naphthylaminomethyl-gamma-aminobutyric acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCCNCN(C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C	3022.8	Standard polar	33892256
2-Naphthylaminomethyl-gamma-aminobutyric acid,2TMS,isomer #3	C[Si](C)(C)N(CCCC(=O)O)CN(C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C	2634.8	Semi standard non polar	33892256
2-Naphthylaminomethyl-gamma-aminobutyric acid,2TMS,isomer #3	C[Si](C)(C)N(CCCC(=O)O)CN(C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C	2712.8	Standard non polar	33892256
2-Naphthylaminomethyl-gamma-aminobutyric acid,2TMS,isomer #3	C[Si](C)(C)N(CCCC(=O)O)CN(C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C	3222.7	Standard polar	33892256
2-Naphthylaminomethyl-gamma-aminobutyric acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCN(CN(C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C)[Si](C)(C)C	2559.9	Semi standard non polar	33892256
2-Naphthylaminomethyl-gamma-aminobutyric acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCN(CN(C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C)[Si](C)(C)C	2736.1	Standard non polar	33892256
2-Naphthylaminomethyl-gamma-aminobutyric acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCN(CN(C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C)[Si](C)(C)C	2951.9	Standard polar	33892256
2-Naphthylaminomethyl-gamma-aminobutyric acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCN(CNC1=CC=C2C=CC=CC2=C1)[Si](C)(C)C(C)(C)C	3140.5	Semi standard non polar	33892256
2-Naphthylaminomethyl-gamma-aminobutyric acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCN(CNC1=CC=C2C=CC=CC2=C1)[Si](C)(C)C(C)(C)C	3033.3	Standard non polar	33892256
2-Naphthylaminomethyl-gamma-aminobutyric acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCN(CNC1=CC=C2C=CC=CC2=C1)[Si](C)(C)C(C)(C)C	3360.2	Standard polar	33892256
2-Naphthylaminomethyl-gamma-aminobutyric acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCNCN(C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C(C)(C)C	2958.6	Semi standard non polar	33892256
2-Naphthylaminomethyl-gamma-aminobutyric acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCNCN(C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C(C)(C)C	3032.4	Standard non polar	33892256
2-Naphthylaminomethyl-gamma-aminobutyric acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCNCN(C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C(C)(C)C	3175.6	Standard polar	33892256
2-Naphthylaminomethyl-gamma-aminobutyric acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCC(=O)O)CN(C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C(C)(C)C	3131.5	Semi standard non polar	33892256
2-Naphthylaminomethyl-gamma-aminobutyric acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCC(=O)O)CN(C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C(C)(C)C	3083.0	Standard non polar	33892256
2-Naphthylaminomethyl-gamma-aminobutyric acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCC(=O)O)CN(C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C(C)(C)C	3348.9	Standard polar	33892256
2-Naphthylaminomethyl-gamma-aminobutyric acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCN(CN(C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3289.2	Semi standard non polar	33892256
2-Naphthylaminomethyl-gamma-aminobutyric acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCN(CN(C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3297.8	Standard non polar	33892256
2-Naphthylaminomethyl-gamma-aminobutyric acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCN(CN(C1=CC=C2C=CC=CC2=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3194.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Naphthylaminomethyl-gamma-aminobutyric acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-2910000000-6013454911db972beabd	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Naphthylaminomethyl-gamma-aminobutyric acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Naphthylaminomethyl-gamma-aminobutyric acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Naphthylaminomethyl-gamma-aminobutyric acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Naphthylaminomethyl-gamma-aminobutyric acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Naphthylaminomethyl-gamma-aminobutyric acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Naphthylaminomethyl-gamma-aminobutyric acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Naphthylaminomethyl-gamma-aminobutyric acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	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 - 2-Naphthylaminomethyl-gamma-aminobutyric acid 10V, Positive-QTOF	splash10-0a4i-0390000000-e12e7db52f27884320e3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Naphthylaminomethyl-gamma-aminobutyric acid 20V, Positive-QTOF	splash10-0a4i-2900000000-ea01c8473aa464b52f04	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Naphthylaminomethyl-gamma-aminobutyric acid 40V, Positive-QTOF	splash10-056r-0900000000-60c6f0d95d49c90866a9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Naphthylaminomethyl-gamma-aminobutyric acid 10V, Negative-QTOF	splash10-052f-0950000000-c9dd4dc2222152f99aa8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Naphthylaminomethyl-gamma-aminobutyric acid 20V, Negative-QTOF	splash10-0006-2910000000-34a5e67bcc5ab406a2e6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Naphthylaminomethyl-gamma-aminobutyric acid 40V, Negative-QTOF	splash10-0006-0900000000-1952d7d0c679c13e9298	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

165926

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

191061

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

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 ]

Showing metabocard for 2-Naphthylaminomethyl-gamma-aminobutyric acid (HMDB0246654)

MOL for HMDB0246654 (2-Naphthylaminomethyl-gamma-aminobutyric acid)

3D MOL for HMDB0246654 (2-Naphthylaminomethyl-gamma-aminobutyric acid)

3D SDF for HMDB0246654 (2-Naphthylaminomethyl-gamma-aminobutyric acid)

3D-SDF for HMDB0246654 (2-Naphthylaminomethyl-gamma-aminobutyric acid)

PDB for HMDB0246654 (2-Naphthylaminomethyl-gamma-aminobutyric acid)

3D PDB for HMDB0246654 (2-Naphthylaminomethyl-gamma-aminobutyric acid)

SMILES for HMDB0246654 (2-Naphthylaminomethyl-gamma-aminobutyric acid)

INCHI for HMDB0246654 (2-Naphthylaminomethyl-gamma-aminobutyric acid)

Structure for HMDB0246654 (2-Naphthylaminomethyl-gamma-aminobutyric acid)

3D Structure for HMDB0246654 (2-Naphthylaminomethyl-gamma-aminobutyric acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra