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Showing metabocard for 1,2,3,4-Tetrahydro-2-naphthylamine (HMDB0244119)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:18:31 UTC
Update Date2021-09-26 22:51:38 UTC
HMDB IDHMDB0244119
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2,3,4-Tetrahydro-2-naphthylamine
Description1,2,3,4-Tetrahydro-2-naphthylamine, also known as 2-aminotetralin or 2-aminotetrahydronaphthalene, belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. Based on a literature review a small amount of articles have been published on 1,2,3,4-Tetrahydro-2-naphthylamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2,3,4-tetrahydro-2-naphthylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2,3,4-Tetrahydro-2-naphthylamine 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 HMDB0244119 (1,2,3,4-Tetrahydro-2-naphthylamine)

  Mrv1652309102123182D          

 11 12  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    2.8579   -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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   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  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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
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3D MOL for HMDB0244119 (1,2,3,4-Tetrahydro-2-naphthylamine)

HMDB0244119
     RDKit          3D
1,2,3,4-Tetrahydro-2-naphthylamine
 24 25  0  0  0  0  0  0  0  0999 V2000
   -2.6972   -0.5200   -1.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256   -0.8834    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707    0.2959    1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109    1.3786    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5425    0.7553    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846    1.5055    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    0.9706    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403   -0.3525   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8804   -1.1041   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255   -0.5699   -0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436   -1.4330   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478    0.3413   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2188   -0.4137   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881   -1.6654    0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863   -0.0270    1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552    0.7125    1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528    2.1970    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456    1.7211   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149    2.5452    0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479    1.5695    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0294   -0.7663   -0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0430   -2.1329   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862   -1.7271   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329   -2.3973    0.1156 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  2  1  0
 10  5  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 11 23  1  0
 11 24  1  0
M  END
Download

3D SDF for HMDB0244119 (1,2,3,4-Tetrahydro-2-naphthylamine)

  Mrv1652309102123182D          

 11 12  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    2.8579   -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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   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  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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244119

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1CCC2=CC=CC=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-4,10H,5-7,11H2

> <INCHI_KEY>
LCGFVWKNXLRFIF-UHFFFAOYSA-N

> <FORMULA>
C10H13N

> <MOLECULAR_WEIGHT>
147.221

> <EXACT_MASS>
147.104799423

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.243074461470517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrahydronaphthalen-2-amine

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.931899698333333

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.032288948088567

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
46.8672

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminotetralin

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0244119 (1,2,3,4-Tetrahydro-2-naphthylamine)

HMDB0244119
     RDKit          3D
1,2,3,4-Tetrahydro-2-naphthylamine
 24 25  0  0  0  0  0  0  0  0999 V2000
   -2.6972   -0.5200   -1.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256   -0.8834    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707    0.2959    1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109    1.3786    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5425    0.7553    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846    1.5055    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    0.9706    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403   -0.3525   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8804   -1.1041   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255   -0.5699   -0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436   -1.4330   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478    0.3413   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2188   -0.4137   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881   -1.6654    0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863   -0.0270    1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552    0.7125    1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528    2.1970    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456    1.7211   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149    2.5452    0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479    1.5695    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0294   -0.7663   -0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0430   -2.1329   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862   -1.7271   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329   -2.3973    0.1156 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  2  1  0
 10  5  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 11 23  1  0
 11 24  1  0
M  END
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PDB for HMDB0244119 (1,2,3,4-Tetrahydro-2-naphthylamine)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9    1   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0244119 (1,2,3,4-Tetrahydro-2-naphthylamine)

COMPND    HMDB0244119
HETATM    1  N1  UNL     1      -2.697  -0.520  -1.000  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.826  -0.883   0.093  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.671   0.296   1.005  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.811   1.379   0.408  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.543   0.755   0.172  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.685   1.506   0.346  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.953   0.971   0.139  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.040  -0.353  -0.252  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.880  -1.104  -0.426  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.625  -0.570  -0.220  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.544  -1.433  -0.426  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.248   0.341  -0.824  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.219  -0.414  -1.907  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.388  -1.665   0.684  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.186  -0.027   1.967  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.655   0.713   1.224  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.753   2.197   1.148  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.246   1.721  -0.544  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.615   2.545   0.654  1.00  0.00           H  
HETATM   20  H9  UNL     1       3.848   1.569   0.279  1.00  0.00           H  
HETATM   21  H10 UNL     1       4.029  -0.766  -0.413  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.043  -2.133  -0.734  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.686  -1.727  -1.486  1.00  0.00           H  
HETATM   24  H13 UNL     1      -0.333  -2.397   0.116  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3   11   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6    6   10
CONECT    6    7   19
CONECT    7    8    8   20
CONECT    8    9   21
CONECT    9   10   10   22
CONECT   10   11
CONECT   11   23   24
END
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SMILES for HMDB0244119 (1,2,3,4-Tetrahydro-2-naphthylamine)

NC1CCC2=CC=CC=C2C1
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INCHI for HMDB0244119 (1,2,3,4-Tetrahydro-2-naphthylamine)

InChI=1S/C10H13N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-4,10H,5-7,11H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-AminotetrahydronaphthaleneHMDB
2-AminotetralinHMDB
2-Aminotetralin hydrobromideHMDB
2-Aminotetralin hydrochlorideHMDB
2-Aminotetralin hydrochloride, (+-)-isomerHMDB
2-Aminotetralin hydrochloride, (R)-isomerHMDB
2-Aminotetralin hydrochloride, (S)-isomerHMDB
2-Aminotetralin, (+-)-isomerHMDB
2-Aminotetralin, (R)-isomerHMDB
2-Aminotetralin, (S)-isomerHMDB
3-AminotetrahydronaphthaleneHMDB
3-AminotetralinHMDB
3-AminotetralineHMDB
Chemical FormulaC10H13N
Average Molecular Weight147.221
Monoisotopic Molecular Weight147.104799423
IUPAC Name1,2,3,4-tetrahydronaphthalen-2-amine
Traditional Name2-aminotetralin
CAS Registry NumberNot Available
SMILES
NC1CCC2=CC=CC=C2C1
InChI Identifier
InChI=1S/C10H13N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-4,10H,5-7,11H2
InChI KeyLCGFVWKNXLRFIF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
KingdomOrganic compounds
Super ClassBenzenoids
ClassTetralins
Sub ClassNot Available
Direct ParentTetralins
Alternative Parents
Substituents
  • Tetralin
  • Aralkylamine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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
Predicted Chromatographic Properties
Spectra
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 ID31912
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound34677
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 ]