Showing metabocard for 1,1,6-Trimethyl-1,2-dihydronaphthalene (MMDBc0033549)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:53:09 UTC
Update Date2022-08-31 22:36:42 UTC
Metabolite IDMMDBc0033549
Metabolite Identification
Common Name1,1,6-Trimethyl-1,2-dihydronaphthalene
Description
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f1214f1b558>


  Mrv0541 05061311442D          

 13 14  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    1.8695    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
    4.2868    0.8250    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
    1.4289    0.8250    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
    4.2868    0.0000    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
    2.8579    0.8250    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
  5  4  2  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f1214f1b558>

HMDB0040284
     RDKit          3D
1,2-Dihydro-1,1,6-trimethylnaphthalene
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.1529   -0.4574    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769   -0.3316    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662   -1.3645    0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930   -1.3208    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1145   -0.1575    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602    0.8901   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338    0.7991   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247    2.0774   -0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237    2.1919   -0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326    1.1335   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802   -0.0994    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774   -0.4736    1.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885   -1.2177   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171   -1.5314    0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6600    0.0859   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785    0.0254    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912   -2.2912    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1229   -2.1494    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6220    1.6326   -0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779    2.9399   -1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629    3.1502   -1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9975    0.9270   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8992    1.5064    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3990    0.4579    1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229   -1.0101    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -1.0775    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612   -1.0218   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8805   -2.2076   -0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5637   -1.1056   -1.9020 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  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  7  2  1  0
 11  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f1214f1b558>


  Mrv0541 05061311442D          

 13 14  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    1.8695    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
    4.2868    0.8250    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
    1.4289    0.8250    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
    4.2868    0.0000    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
    2.8579    0.8250    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
  5  4  2  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033549

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=CC2=C(C=C1)C(C)(C)CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C13H16/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h4-7,9H,8H2,1-3H3

> <INCHI_KEY>
RTUMCNDCAVLXEP-UHFFFAOYSA-N

> <FORMULA>
C13H16

> <MOLECULAR_WEIGHT>
172.2661

> <EXACT_MASS>
172.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.230495501898872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1,6-trimethyl-1,2-dihydronaphthalene

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
4.246765970999999

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
58.72170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,6-trimethyl-2H-naphthalene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f1214f1b558>

HMDB0040284
     RDKit          3D
1,2-Dihydro-1,1,6-trimethylnaphthalene
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.1529   -0.4574    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769   -0.3316    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662   -1.3645    0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930   -1.3208    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1145   -0.1575    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602    0.8901   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338    0.7991   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247    2.0774   -0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237    2.1919   -0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326    1.1335   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802   -0.0994    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774   -0.4736    1.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885   -1.2177   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171   -1.5314    0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6600    0.0859   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785    0.0254    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912   -2.2912    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1229   -2.1494    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6220    1.6326   -0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779    2.9399   -1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629    3.1502   -1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9975    0.9270   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8992    1.5064    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3990    0.4579    1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229   -1.0101    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -1.0775    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612   -1.0218   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8805   -2.2076   -0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5637   -1.1056   -1.9020 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  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  7  2  1  0
 11  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
M  END
Download

PDB for #<Metabolite:0x00007f1214f1b558>

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.011   3.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.991   3.490   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
CONECT    1   10                                                            
CONECT    2   13                                                            
CONECT    3   13                                                            
CONECT    4    5    8                                                       
CONECT    5    4   11                                                       
CONECT    6    7   10                                                       
CONECT    7    6   12                                                       
CONECT    8    4   13                                                       
CONECT    9   10   11                                                       
CONECT   10    1    6    9                                                  
CONECT   11    5    9   12                                                  
CONECT   12    7   11   13                                                  
CONECT   13    2    3    8   12                                             
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for #<Metabolite:0x00007f1214f1b558>

COMPND    HMDB0040284
HETATM    1  C1  UNL     1       4.153  -0.457   0.251  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.677  -0.332   0.182  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.866  -1.365   0.601  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.493  -1.321   0.567  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.114  -0.158   0.077  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.660   0.890  -0.348  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.034   0.799  -0.295  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.025   2.077  -0.833  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.324   2.192  -0.880  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.233   1.133  -0.446  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.580  -0.099   0.020  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.177  -0.474   1.386  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.088  -1.218  -0.932  1.00  0.00           C  
HETATM   14  H1  UNL     1       4.417  -1.531   0.283  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.660   0.086  -0.554  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.479   0.025   1.213  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.291  -2.291   0.991  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.123  -2.149   0.904  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.622   1.633  -0.634  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.578   2.940  -1.186  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.763   3.150  -1.273  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.997   0.927  -1.266  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.899   1.506   0.402  1.00  0.00           H  
HETATM   24  H11 UNL     1      -2.399   0.458   1.970  1.00  0.00           H  
HETATM   25  H12 UNL     1      -3.123  -1.010   1.243  1.00  0.00           H  
HETATM   26  H13 UNL     1      -1.478  -1.078   1.985  1.00  0.00           H  
HETATM   27  H14 UNL     1      -3.161  -1.022  -1.057  1.00  0.00           H  
HETATM   28  H15 UNL     1      -1.881  -2.208  -0.467  1.00  0.00           H  
HETATM   29  H16 UNL     1      -1.564  -1.106  -1.902  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3    7
CONECT    3    4   17
CONECT    4    5    5   18
CONECT    5    6   11
CONECT    6    7    7    8
CONECT    7   19
CONECT    8    9    9   20
CONECT    9   10   21
CONECT   10   11   22   23
CONECT   11   12   13
CONECT   12   24   25   26
CONECT   13   27   28   29
END
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SMILES for #<Metabolite:0x00007f1214f1b558>

CC1=CC2=C(C=C1)C(C)(C)CC=C2
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INCHI for #<Metabolite:0x00007f1214f1b558>

InChI=1S/C13H16/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h4-7,9H,8H2,1-3H3
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SynonymsNot Available
Molecular FormulaC13H16
Average Mass172.2661
Monoisotopic Mass172.125200512
IUPAC Name1,1,6-trimethyl-1,2-dihydronaphthalene
Traditional Name1,1,6-trimethyl-2H-naphthalene
CAS Registry Number30364-38-6
SMILES
CC1=CC2=C(C=C1)C(C)(C)CC=C2
InChI Identifier
InChI=1S/C13H16/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h4-7,9H,8H2,1-3H3
InChI KeyRTUMCNDCAVLXEP-UHFFFAOYSA-N