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Showing metabocard for 1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene (HMDB0059696)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-12-06 16:20:47 UTC
Update Date2021-09-14 15:25:43 UTC
HMDB IDHMDB0059696
Secondary Accession Numbers
  • HMDB59696
Metabolite Identification
Common Name1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene
Description1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene 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. 1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene is possibly neutral.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059696 (1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene)

  Mrv0541 12061216112D          

 13 14  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
   -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 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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    2.1434   -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
    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
  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
  1  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
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
M  END
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3D MOL for HMDB0059696 (1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene)

HMDB0059696
     RDKit          3D
1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene
 31 32  0  0  0  0  0  0  0  0999 V2000
    3.3068   -1.7757    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476   -0.8605    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015    0.5040    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    1.3700    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564    2.8312    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032    0.8836   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777   -0.4574   -0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995   -1.3264   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683   -1.0525   -0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656   -2.4041   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557   -0.2350   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683    1.1817   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383    1.7821   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725   -2.1268    1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423   -2.6804   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2673   -1.2876    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574    0.9538    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535    3.3976   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710    3.1696    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    3.0542    0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996   -2.3954   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -1.2931   -1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139   -2.5163    0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103   -3.2470   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107   -2.4549    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285   -0.2601   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718   -0.7311    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    1.3141    1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410    1.8402   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0590    2.7486    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240    2.0736   -1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  8  2  1  0
 13  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  5 18  1  0
  5 19  1  0
  5 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
M  END
Download

3D SDF for HMDB0059696 (1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene)

  Mrv0541 12061216112D          

 13 14  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
   -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 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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    2.1434   -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
    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
  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
  1  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
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059696

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCCC2=C(C)C=C(C)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C13H18/c1-9-7-11(3)12-6-4-5-10(2)13(12)8-9/h7-8,10H,4-6H2,1-3H3

> <INCHI_KEY>
VJFBUCVRMBYHAH-UHFFFAOYSA-N

> <FORMULA>
C13H18

> <MOLECULAR_WEIGHT>
174.282

> <EXACT_MASS>
174.140850576

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
22.115367082358567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,5,7-trimethyl-1,2,3,4-tetrahydronaphthalene

> <ALOGPS_LOGP>
5.36

> <JCHEM_LOGP>
4.739361897

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
58.1712

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5-trimethyl-5,6,7,8-tetrahydronaphthalene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0059696 (1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene)

HMDB0059696
     RDKit          3D
1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene
 31 32  0  0  0  0  0  0  0  0999 V2000
    3.3068   -1.7757    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476   -0.8605    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015    0.5040    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    1.3700    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564    2.8312    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032    0.8836   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777   -0.4574   -0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995   -1.3264   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683   -1.0525   -0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656   -2.4041   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557   -0.2350   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683    1.1817   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383    1.7821   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725   -2.1268    1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423   -2.6804   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2673   -1.2876    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574    0.9538    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535    3.3976   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710    3.1696    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    3.0542    0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996   -2.3954   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -1.2931   -1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139   -2.5163    0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103   -3.2470   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107   -2.4549    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285   -0.2601   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718   -0.7311    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    1.3141    1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410    1.8402   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0590    2.7486    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240    2.0736   -1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  8  2  1  0
 13  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  5 18  1  0
  5 19  1  0
  5 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
M  END
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PDB for HMDB0059696 (1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene)

HEADER    PROTEIN                                 06-DEC-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-DEC-12         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    4   12                                                  
CONECT   12   11                                                            
CONECT   13    2                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0059696 (1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene)

COMPND    HMDB0059696
HETATM    1  C1  UNL     1       3.307  -1.776   0.475  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.148  -0.860   0.253  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.302   0.504   0.414  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.238   1.370   0.212  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.356   2.831   0.372  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.003   0.884  -0.155  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.178  -0.457  -0.319  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.899  -1.326  -0.114  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.468  -1.053  -0.708  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.566  -2.404  -0.016  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.656  -0.235  -0.430  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.468   1.182  -0.043  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.138   1.782  -0.372  1.00  0.00           C  
HETATM   14  H1  UNL     1       3.372  -2.127   1.507  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.242  -2.680  -0.184  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.267  -1.288   0.209  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.257   0.954   0.703  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.053   3.398  -0.526  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.771   3.170   1.251  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.420   3.054   0.609  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.800  -2.395  -0.234  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.382  -1.293  -1.809  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.614  -2.516   0.391  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.410  -3.247  -0.684  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.911  -2.455   0.876  1.00  0.00           H  
HETATM   26  H13 UNL     1      -3.328  -0.260  -1.332  1.00  0.00           H  
HETATM   27  H14 UNL     1      -3.272  -0.731   0.366  1.00  0.00           H  
HETATM   28  H15 UNL     1      -2.615   1.314   1.068  1.00  0.00           H  
HETATM   29  H16 UNL     1      -3.241   1.840  -0.496  1.00  0.00           H  
HETATM   30  H17 UNL     1      -1.059   2.749   0.176  1.00  0.00           H  
HETATM   31  H18 UNL     1      -1.124   2.074  -1.461  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3    8
CONECT    3    4   17
CONECT    4    5    6    6
CONECT    5   18   19   20
CONECT    6    7   13
CONECT    7    8    8    9
CONECT    8   21
CONECT    9   10   11   22
CONECT   10   23   24   25
CONECT   11   12   26   27
CONECT   12   13   28   29
CONECT   13   30   31
END
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SMILES for HMDB0059696 (1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene)

CC1CCCC2=C(C)C=C(C)C=C12
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INCHI for HMDB0059696 (1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene)

InChI=1S/C13H18/c1-9-7-11(3)12-6-4-5-10(2)13(12)8-9/h7-8,10H,4-6H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC13H18
Average Molecular Weight174.282
Monoisotopic Molecular Weight174.140850576
IUPAC Name1,5,7-trimethyl-1,2,3,4-tetrahydronaphthalene
Traditional Name1,3,5-trimethyl-5,6,7,8-tetrahydronaphthalene
CAS Registry NumberNot Available
SMILES
CC1CCCC2=C(C)C=C(C)C=C12
InChI Identifier
InChI=1S/C13H18/c1-9-7-11(3)12-6-4-5-10(2)13(12)8-9/h7-8,10H,4-6H2,1-3H3
InChI KeyVJFBUCVRMBYHAH-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
  • Aromatic hydrocarbon
  • Polycyclic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
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 Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound529436
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 ReferencesNot Available