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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:04:36 UTC

Update Date

2022-03-07 02:56:37 UTC

HMDB ID

HMDB0040520

Secondary Accession Numbers

HMDB40520

Metabolite Identification

Common Name

1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene

Description

1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene 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 very few articles have been published on 1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0040520
     RDKit          3D
1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene
 48 51  0  0  0  0  0  0  0  0999 V2000
    2.8207   -1.9919    0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941   -0.7516   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2345    0.2974   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814    0.8168   -1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644    1.8064   -1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2114    2.2869   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7698    1.7723    1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863    0.7832    1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721   -0.2454    0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888    1.0149   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363    1.3263    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5917    0.2456   -0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9972    0.5945   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331    1.3989    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9859    1.7336   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6687    1.2328   -1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0482    0.4313   -2.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7282    0.1174   -1.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575   -1.0101    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120   -1.8844    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2058   -3.0203    0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152   -3.2245    1.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225   -2.3203    1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442   -1.1890    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269   -2.9374    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481   -1.8910    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8310   -2.0897   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -0.9660   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369    0.4242   -2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9912    2.1902   -2.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9888    3.0683   -0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2014    2.1518    1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4829    0.4221    1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626   -0.0027    1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651    0.8018   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859    1.8491    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662    2.3326   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.1669    1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526    0.1885   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237    1.8203    0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4876    2.3705    0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7157    1.4973   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6365    0.0526   -2.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2539   -0.5164   -2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3615   -1.7541   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0175   -3.7536    1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449   -4.1237    2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9530   -2.5223    2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  8  3  1  0
 24  9  1  0
 18 13  1  0
 24 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
M  END


  Mrv0541 05061311552D          

 24 27  0  0  0  0            999 V2000
    3.5724   -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
    2.8579    4.9500    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    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    2.0625    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    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
    1.4289    2.4750    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
    3.5724    2.0625    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
    2.8579    2.4750    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18  1  1  0  0  0  0
 19 10  2  0  0  0  0
 19 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20 12  2  0  0  0  0
 20 13  1  0  0  0  0
 21 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22 17  1  0  0  0  0
 22 20  1  0  0  0  0
 23 14  2  0  0  0  0
 23 21  1  0  0  0  0
 24 15  2  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040520

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C1CCC(C2=CC=CC=C2)C2=CC=CC=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24/c1-18(19-10-4-2-5-11-19)21-16-17-22(20-12-6-3-7-13-20)24-15-9-8-14-23(21)24/h2-15,18,21-22H,16-17H2,1H3

> <INCHI_KEY>
GJJWHYDGEZUFOW-UHFFFAOYSA-N

> <FORMULA>
C24H24

> <MOLECULAR_WEIGHT>
312.4474

> <EXACT_MASS>
312.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
37.477087219441756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-phenyl-4-(1-phenylethyl)-1,2,3,4-tetrahydronaphthalene

> <ALOGPS_LOGP>
7.29

> <JCHEM_LOGP>
6.998733921333335

> <ALOGPS_LOGS>
-8.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
101.97699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.96e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-phenyl-4-(1-phenylethyl)-1,2,3,4-tetrahydronaphthalene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0040520
     RDKit          3D
1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene
 48 51  0  0  0  0  0  0  0  0999 V2000
    2.8207   -1.9919    0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941   -0.7516   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2345    0.2974   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814    0.8168   -1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644    1.8064   -1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2114    2.2869   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7698    1.7723    1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863    0.7832    1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721   -0.2454    0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888    1.0149   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363    1.3263    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5917    0.2456   -0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9972    0.5945   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331    1.3989    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9859    1.7336   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6687    1.2328   -1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0482    0.4313   -2.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7282    0.1174   -1.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575   -1.0101    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120   -1.8844    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2058   -3.0203    0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152   -3.2245    1.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225   -2.3203    1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442   -1.1890    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269   -2.9374    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481   -1.8910    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8310   -2.0897   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -0.9660   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369    0.4242   -2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9912    2.1902   -2.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9888    3.0683   -0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2014    2.1518    1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4829    0.4221    1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626   -0.0027    1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651    0.8018   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859    1.8491    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662    2.3326   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.1669    1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526    0.1885   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237    1.8203    0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4876    2.3705    0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7157    1.4973   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6365    0.0526   -2.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2539   -0.5164   -2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3615   -1.7541   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0175   -3.7536    1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449   -4.1237    2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9530   -2.5223    2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
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 16 17  1  0
 17 18  2  0
 12 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  8  3  1  0
 24  9  1  0
 18 13  1  0
 24 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
M  END

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       6.668  -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       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   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       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   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   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
CONECT    1   18                                                            
CONECT    2    4    5                                                       
CONECT    3    6    7                                                       
CONECT    4    2   10                                                       
CONECT    5    2   11                                                       
CONECT    6    3   12                                                       
CONECT    7    3   13                                                       
CONECT    8    9   14                                                       
CONECT    9    8   15                                                       
CONECT   10    4   19                                                       
CONECT   11    5   19                                                       
CONECT   12    6   20                                                       
CONECT   13    7   20                                                       
CONECT   14    8   23                                                       
CONECT   15    9   24                                                       
CONECT   16   17   21                                                       
CONECT   17   16   22                                                       
CONECT   18    1   19   21                                                  
CONECT   19   10   11   18                                                  
CONECT   20   12   13   22                                                  
CONECT   21   16   18   23                                                  
CONECT   22   17   20   24                                                  
CONECT   23   14   21   24                                                  
CONECT   24   15   22   23                                                  
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0040520
HETATM    1  C1  UNL     1       2.821  -1.992   0.450  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.194  -0.752  -0.057  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.234   0.297  -0.117  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.681   0.817  -1.305  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.664   1.806  -1.336  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.211   2.287  -0.170  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.770   1.772   1.025  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.786   0.783   1.042  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.972  -0.245   0.655  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.589   1.015  -0.091  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.836   1.326   0.126  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.592   0.246  -0.690  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.997   0.594  -0.821  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.633   1.399   0.090  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.986   1.734  -0.039  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.669   1.233  -1.109  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.048   0.431  -2.023  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.728   0.117  -1.878  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.357  -1.010   0.115  1.00  0.00           C  
HETATM   20  C20 UNL     1      -2.412  -1.884   0.180  1.00  0.00           C  
HETATM   21  C21 UNL     1      -2.206  -3.020   0.959  1.00  0.00           C  
HETATM   22  C22 UNL     1      -1.015  -3.224   1.609  1.00  0.00           C  
HETATM   23  C23 UNL     1       0.023  -2.320   1.519  1.00  0.00           C  
HETATM   24  C24 UNL     1      -0.144  -1.189   0.758  1.00  0.00           C  
HETATM   25  H1  UNL     1       2.327  -2.937   0.211  1.00  0.00           H  
HETATM   26  H2  UNL     1       3.148  -1.891   1.521  1.00  0.00           H  
HETATM   27  H3  UNL     1       3.831  -2.090  -0.075  1.00  0.00           H  
HETATM   28  H4  UNL     1       1.917  -0.966  -1.136  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.237   0.424  -2.218  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.991   2.190  -2.273  1.00  0.00           H  
HETATM   31  H7  UNL     1       5.989   3.068  -0.176  1.00  0.00           H  
HETATM   32  H8  UNL     1       5.201   2.152   1.940  1.00  0.00           H  
HETATM   33  H9  UNL     1       3.483   0.422   1.991  1.00  0.00           H  
HETATM   34  H10 UNL     1       1.263  -0.003   1.721  1.00  0.00           H  
HETATM   35  H11 UNL     1       0.765   0.802  -1.191  1.00  0.00           H  
HETATM   36  H12 UNL     1       1.286   1.849   0.126  1.00  0.00           H  
HETATM   37  H13 UNL     1      -1.066   2.333  -0.260  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.153   1.167   1.170  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.053   0.189  -1.656  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.124   1.820   0.960  1.00  0.00           H  
HETATM   41  H17 UNL     1      -5.488   2.370   0.683  1.00  0.00           H  
HETATM   42  H18 UNL     1      -6.716   1.497  -1.200  1.00  0.00           H  
HETATM   43  H19 UNL     1      -5.636   0.053  -2.865  1.00  0.00           H  
HETATM   44  H20 UNL     1      -3.254  -0.516  -2.608  1.00  0.00           H  
HETATM   45  H21 UNL     1      -3.362  -1.754  -0.319  1.00  0.00           H  
HETATM   46  H22 UNL     1      -3.018  -3.754   1.045  1.00  0.00           H  
HETATM   47  H23 UNL     1      -0.845  -4.124   2.230  1.00  0.00           H  
HETATM   48  H24 UNL     1       0.953  -2.522   2.070  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    9   28
CONECT    3    4    4    8
CONECT    4    5   29
CONECT    5    6    6   30
CONECT    6    7   31
CONECT    7    8    8   32
CONECT    8   33
CONECT    9   10   24   34
CONECT   10   11   35   36
CONECT   11   12   37   38
CONECT   12   13   19   39
CONECT   13   14   14   18
CONECT   14   15   40
CONECT   15   16   16   41
CONECT   16   17   42
CONECT   17   18   18   43
CONECT   18   44
CONECT   19   20   20   24
CONECT   20   21   45
CONECT   21   22   22   46
CONECT   22   23   47
CONECT   23   24   24   48
END

HMDB0040520
     RDKit          3D
1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene
 48 51  0  0  0  0  0  0  0  0999 V2000
    2.8207   -1.9919    0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941   -0.7516   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2345    0.2974   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814    0.8168   -1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644    1.8064   -1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2114    2.2869   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7698    1.7723    1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863    0.7832    1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721   -0.2454    0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888    1.0149   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363    1.3263    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5917    0.2456   -0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9972    0.5945   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331    1.3989    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9859    1.7336   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6687    1.2328   -1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0482    0.4313   -2.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7282    0.1174   -1.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575   -1.0101    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120   -1.8844    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2058   -3.0203    0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152   -3.2245    1.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225   -2.3203    1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442   -1.1890    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269   -2.9374    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481   -1.8910    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8310   -2.0897   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -0.9660   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369    0.4242   -2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9912    2.1902   -2.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9888    3.0683   -0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2014    2.1518    1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4829    0.4221    1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626   -0.0027    1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651    0.8018   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859    1.8491    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662    2.3326   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.1669    1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526    0.1885   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237    1.8203    0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4876    2.3705    0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7157    1.4973   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6365    0.0526   -2.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2539   -0.5164   -2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3615   -1.7541   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0175   -3.7536    1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449   -4.1237    2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9530   -2.5223    2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  8  3  1  0
 24  9  1  0
 18 13  1  0
 24 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Phenyl-4-(1-phenylethyl)tetralin	HMDB

Chemical Formula

C₂₄H₂₄

Average Molecular Weight

312.4474

Monoisotopic Molecular Weight

312.187800768

IUPAC Name

1-phenyl-4-(1-phenylethyl)-1,2,3,4-tetrahydronaphthalene

Traditional Name

1-phenyl-4-(1-phenylethyl)-1,2,3,4-tetrahydronaphthalene

CAS Registry Number

26681-79-8

SMILES

CC(C1CCC(C2=CC=CC=C2)C2=CC=CC=C12)C1=CC=CC=C1

InChI Identifier

InChI=1S/C24H24/c1-18(19-10-4-2-5-11-19)21-16-17-22(20-12-6-3-7-13-20)24-15-9-8-14-23(21)24/h2-15,18,21-22H,16-17H2,1H3

InChI Key

GJJWHYDGEZUFOW-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Substituents

Tetralin
Monocyclic benzene moiety
Aromatic hydrocarbon
Polycyclic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040520)

Cellular substructure

Membrane (HMDB: HMDB0040520)

Source

Exogenous

Food

Food (HMDB: HMDB0040520)

Not Available

Nutrient (HMDB: HMDB0040520)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.0e-06 g/L	ALOGPS
logP	7.29	ALOGPS
logP	7	ChemAxon
logS	-8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	101.98 m³·mol⁻¹	ChemAxon
Polarizability	37.48 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	173.684	31661259
DarkChem	[M-H]-	172.951	31661259
DeepCCS	[M-2H]-	207.3	30932474
DeepCCS	[M+Na]+	182.813	30932474
AllCCS	[M+H]+	181.2	32859911
AllCCS	[M+H-H2O]+	177.7	32859911
AllCCS	[M+NH4]+	184.5	32859911
AllCCS	[M+Na]+	185.4	32859911
AllCCS	[M-H]-	185.0	32859911
AllCCS	[M+Na-2H]-	184.1	32859911
AllCCS	[M+HCOO]-	183.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene	CC(C1CCC(C2=CC=CC=C2)C2=CC=CC=C12)C1=CC=CC=C1	3473.6	Standard polar	33892256
1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene	CC(C1CCC(C2=CC=CC=C2)C2=CC=CC=C12)C1=CC=CC=C1	2530.9	Standard non polar	33892256
1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene	CC(C1CCC(C2=CC=CC=C2)C2=CC=CC=C12)C1=CC=CC=C1	2432.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0960000000-98586953d29c6c4bf041	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene 10V, Positive-QTOF	splash10-03di-0019000000-20972df826a04dfdbd39	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene 20V, Positive-QTOF	splash10-02td-2952000000-2a926770d2ab5f8a5796	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene 40V, Positive-QTOF	splash10-0f77-5980000000-b42ec1d934acba9c1b1b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene 10V, Negative-QTOF	splash10-03di-0009000000-46edcf805797ea44e139	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene 20V, Negative-QTOF	splash10-03di-0009000000-eb87e23ea5b9ef28faed	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene 40V, Negative-QTOF	splash10-003s-3191000000-ee651a36bd437760e38a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene 10V, Negative-QTOF	splash10-03di-0009000000-0f78b929d2d04808df37	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene 20V, Negative-QTOF	splash10-03di-1029000000-d0ec2146adf2f37a99bb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene 40V, Negative-QTOF	splash10-004i-9260000000-43bdbe3e50b2daa1b5f5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene 10V, Positive-QTOF	splash10-03di-0139000000-3890c133aa84b64b6477	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene 20V, Positive-QTOF	splash10-0bt9-4947000000-3576bb840d3784e00056	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene 40V, Positive-QTOF	splash10-056u-9540000000-15ea88d0229af6bb3238	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020286

KNApSAcK ID

Not Available

Chemspider ID

11354993

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12865558

PDB ID

Not Available

ChEBI ID

175003

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene (HMDB0040520)

MOL for HMDB0040520 (1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene)

3D MOL for HMDB0040520 (1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene)

3D SDF for HMDB0040520 (1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene)

3D-SDF for HMDB0040520 (1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene)

PDB for HMDB0040520 (1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene)

3D PDB for HMDB0040520 (1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene)

SMILES for HMDB0040520 (1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene)

INCHI for HMDB0040520 (1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene)

Structure for HMDB0040520 (1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene)

3D Structure for HMDB0040520 (1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra