Showing metabocard for Tetrahydronaphthalene (MMDBc0047754)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:41:05 UTC
Update Date2024-04-30 20:29:37 UTC
Metabolite IDMMDBc0047754
Metabolite Identification
Common NameTetrahydronaphthalene
Descriptiontetralin, also known as benzocyclohexane, 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. tetralin is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on tetralin.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00005634bf03bbb0>


  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
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3D MOL for #<Metabolite:0x00005634bf03bbb0>

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:0x00005634bf03bbb0>


  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:0x00005634bf03bbb0>

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:0x00005634bf03bbb0>

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:0x00005634bf03bbb0>

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:0x00005634bf03bbb0>

C1CCC2=CC=CC=C2C1
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INCHI for #<Metabolite:0x00005634bf03bbb0>

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