Showing metabocard for Tetrahydronaphthalene (MMDBc0047754)

Xenobiotic
Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-11-19 15:41:05 UTC
Update Date2025-10-07 16:08:05 UTC
Metabolite IDMMDBc0047754
Metabolite Identification
Common NameTetrahydronaphthalene
DescriptionTetrahydronaphthalene is a bicyclic aromatic hydrocarbon belonging to the class of naphthalenes. There is little literature available on this metabolite, which limits the understanding of its biological significance and potential applications.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f2e2c44f410>


  Mrv1652304272019132D          

 10 11  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f2e2c44f410>

HMDB0244120
     RDKit          3D
1,2,3,4-Tetrahydronaphthalene
 22 23  0  0  0  0  0  0  0  0999 V2000
    2.7011   -0.9330   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941    0.3750   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334    1.1502   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093    0.6317   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391   -0.6607    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747   -1.4766    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9205   -1.2750    0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192   -0.4192    0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922    0.8054   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712    1.4683   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972   -1.5258   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    0.7998   -0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403    2.1712   -0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225   -2.5035    0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500   -2.1811   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7672   -1.7166    1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0018   -1.0290    0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698   -0.1222    1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044    1.5456    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5615    0.5725   -1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489    2.3232    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545    1.9998   -1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6  1  1  0
 10  4  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f2e2c44f410>


  Mrv1652304272019132D          

 10 11  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047754

> <DATABASE_NAME>
MIME

> <SMILES>
C1CCC2=CC=CC=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2

> <INCHI_KEY>
CXWXQJXEFPUFDZ-UHFFFAOYSA-N

> <FORMULA>
C10H12

> <MOLECULAR_WEIGHT>
132.206

> <EXACT_MASS>
132.093900386

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.032306224573407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrahydronaphthalene

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.4255000219999996

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
43.5402

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetralin

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f2e2c44f410>

HMDB0244120
     RDKit          3D
1,2,3,4-Tetrahydronaphthalene
 22 23  0  0  0  0  0  0  0  0999 V2000
    2.7011   -0.9330   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941    0.3750   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334    1.1502   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093    0.6317   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391   -0.6607    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747   -1.4766    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9205   -1.2750    0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192   -0.4192    0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922    0.8054   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712    1.4683   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972   -1.5258   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    0.7998   -0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403    2.1712   -0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225   -2.5035    0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500   -2.1811   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7672   -1.7166    1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0018   -1.0290    0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698   -0.1222    1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044    1.5456    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5615    0.5725   -1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489    2.3232    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545    1.9998   -1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6  1  1  0
 10  4  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
M  END
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PDB for #<Metabolite:0x00007f2e2c44f410>

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.080   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.850   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.540   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.080   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    6                                                       
CONECT    3    4    7                                                       
CONECT    4    3    8                                                       
CONECT    5    1    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3    9                                                       
CONECT    8    4   10                                                       
CONECT    9    5    7   10                                                  
CONECT   10    6    8    9                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for #<Metabolite:0x00007f2e2c44f410>

COMPND    HMDB0244120
HETATM    1  C1  UNL     1       2.701  -0.933  -0.084  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.794   0.375  -0.511  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.633   1.150  -0.588  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.409   0.632  -0.246  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.339  -0.661   0.173  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.475  -1.477   0.266  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.921  -1.275   0.549  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.119  -0.419   0.627  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.092   0.805  -0.233  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.771   1.468  -0.338  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.597  -1.526  -0.027  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.750   0.800  -0.785  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.740   2.171  -0.927  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.422  -2.504   0.599  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.050  -2.181  -0.098  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.767  -1.717   1.581  1.00  0.00           H  
HETATM   17  H7  UNL     1      -3.002  -1.029   0.300  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.370  -0.122   1.685  1.00  0.00           H  
HETATM   19  H9  UNL     1      -2.804   1.546   0.231  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.561   0.572  -1.230  1.00  0.00           H  
HETATM   21  H11 UNL     1      -0.649   2.323   0.393  1.00  0.00           H  
HETATM   22  H12 UNL     1      -0.755   2.000  -1.337  1.00  0.00           H  
CONECT    1    2    2    6   11
CONECT    2    3   12
CONECT    3    4    4   13
CONECT    4    5   10
CONECT    5    6    6    7
CONECT    6   14
CONECT    7    8   15   16
CONECT    8    9   17   18
CONECT    9   10   19   20
CONECT   10   21   22
END
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SMILES for #<Metabolite:0x00007f2e2c44f410>

C1CCC2=CC=CC=C2C1
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INCHI for #<Metabolite:0x00007f2e2c44f410>

InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2
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Synonyms
ValueSource
1,2,3,4-TetrahydronaphthaleneChEBI
BenzocyclohexaneChEBI
Naphthalene 1,2,3,4-tetrahydrideChEBI
TetraleneChEBI
TetralinMeSH
Molecular FormulaC10H12
Average Mass132.206
Monoisotopic Mass132.093900386
IUPAC Name1,2,3,4-tetrahydronaphthalene
Traditional Nametetralin
CAS Registry NumberNot Available
SMILES
C1CCC2=CC=CC=C2C1
InChI Identifier
InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2
InChI KeyCXWXQJXEFPUFDZ-UHFFFAOYSA-N