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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-10-08 15:56:00 UTC

Update Date

2022-03-07 03:17:48 UTC

HMDB ID

HMDB0061857

Secondary Accession Numbers

HMDB61857

Metabolite Identification

Common Name

6-Phenylundecane

Description

6-Phenylundecane belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 6-Phenylundecane is possibly neutral. An alkylbenzene comprising undecane substituted at position 6 by a phenyl group.

Structure

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

HMDB0061857
     RDKit          3D
6-Phenylundecane
 45 45  0  0  0  0  0  0  0  0999 V2000
   -2.7428   -3.1907   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379   -2.1697    0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697   -0.8906    0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2786   -0.3127   -0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128    0.9258   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609    0.9810    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8295    0.1445    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -1.3247    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883   -2.0041    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7214   -1.6397   -1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576   -2.3886   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612    2.4092    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604    2.7763   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1644    4.0624   -0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569    4.9607    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428    4.5610    1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501    3.2868    1.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6918   -3.1444    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302   -3.1019   -1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0907   -4.2284    0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1527   -2.5809    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   -1.8484   -0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924   -1.0790    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701   -0.1471    1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2299    0.0332   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866   -1.0651   -1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456    1.3131   -1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631    1.7012    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412    0.8893    1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646    0.4220    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453    0.5007   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   -1.7063   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -1.7232    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7276   -1.6980    1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8834   -3.0895    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166   -2.0511   -1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331   -0.5592   -1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822   -3.4557   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092   -2.2926   -0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7194   -2.0126   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948    2.1224   -1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591    4.3633   -1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5469    5.9687   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584    5.3031    2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452    2.9794    2.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
M  END


  Mrv0541 10081412332D          

 17 17  0  0  0  0            999 V2000
   -0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    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
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061857

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(CCCCC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H28/c1-3-5-8-12-16(13-9-6-4-2)17-14-10-7-11-15-17/h7,10-11,14-16H,3-6,8-9,12-13H2,1-2H3

> <INCHI_KEY>
WCABIRIFXVXGQH-UHFFFAOYSA-N

> <FORMULA>
C17H28

> <MOLECULAR_WEIGHT>
232.4042

> <EXACT_MASS>
232.219100896

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
30.98207392081345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
undecan-6-ylbenzene

> <ALOGPS_LOGP>
7.78

> <JCHEM_LOGP>
6.774804286666667

> <ALOGPS_LOGS>
-6.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
77.0568

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.90e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzene, (1-pentylhexyl)-

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0061857
     RDKit          3D
6-Phenylundecane
 45 45  0  0  0  0  0  0  0  0999 V2000
   -2.7428   -3.1907   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379   -2.1697    0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697   -0.8906    0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2786   -0.3127   -0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128    0.9258   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609    0.9810    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8295    0.1445    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -1.3247    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883   -2.0041    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7214   -1.6397   -1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576   -2.3886   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612    2.4092    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604    2.7763   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1644    4.0624   -0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569    4.9607    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428    4.5610    1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501    3.2868    1.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6918   -3.1444    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302   -3.1019   -1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0907   -4.2284    0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1527   -2.5809    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   -1.8484   -0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924   -1.0790    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701   -0.1471    1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2299    0.0332   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866   -1.0651   -1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456    1.3131   -1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631    1.7012    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412    0.8893    1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646    0.4220    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453    0.5007   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   -1.7063   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -1.7232    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7276   -1.6980    1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8834   -3.0895    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166   -2.0511   -1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331   -0.5592   -1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822   -3.4557   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092   -2.2926   -0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7194   -2.0126   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948    2.1224   -1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591    4.3633   -1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5469    5.9687   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584    5.3031    2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452    2.9794    2.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
M  END

HEADER    PROTEIN                                 08-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-14         0                                  
HETATM    1  C   UNK     0      -0.000   7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337   7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   7.700   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       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    8                                                       
CONECT    6    4    9                                                       
CONECT    7   10   11                                                       
CONECT    8    5   12                                                       
CONECT    9    6   13                                                       
CONECT   10    7   14                                                       
CONECT   11    7   15                                                       
CONECT   12    8   16                                                       
CONECT   13    9   16                                                       
CONECT   14   10   17                                                       
CONECT   15   11   17                                                       
CONECT   16   12   13   17                                                  
CONECT   17   14   15   16                                                  
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0061857
HETATM    1  C1  UNL     1      -2.743  -3.191  -0.181  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.638  -2.170   0.439  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.870  -0.891   0.781  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.279  -0.313  -0.490  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.513   0.926  -0.289  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.361   0.981   0.611  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.829   0.145   0.399  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.714  -1.325   0.416  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.088  -2.004   0.214  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.721  -1.640  -1.085  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.058  -2.389  -1.132  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.161   2.409   0.506  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.660   2.776  -0.720  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.164   4.062  -0.924  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.157   4.961   0.116  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.643   4.561   1.355  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.150   3.287   1.535  1.00  0.00           C  
HETATM   18  H1  UNL     1      -1.692  -3.144   0.157  1.00  0.00           H  
HETATM   19  H2  UNL     1      -2.830  -3.102  -1.303  1.00  0.00           H  
HETATM   20  H3  UNL     1      -3.091  -4.228   0.067  1.00  0.00           H  
HETATM   21  H4  UNL     1      -4.153  -2.581   1.306  1.00  0.00           H  
HETATM   22  H5  UNL     1      -4.427  -1.848  -0.290  1.00  0.00           H  
HETATM   23  H6  UNL     1      -2.092  -1.079   1.550  1.00  0.00           H  
HETATM   24  H7  UNL     1      -3.570  -0.147   1.195  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.230   0.033  -1.057  1.00  0.00           H  
HETATM   26  H9  UNL     1      -1.887  -1.065  -1.189  1.00  0.00           H  
HETATM   27  H10 UNL     1      -1.246   1.313  -1.313  1.00  0.00           H  
HETATM   28  H11 UNL     1      -2.263   1.701   0.089  1.00  0.00           H  
HETATM   29  H12 UNL     1      -0.741   0.889   1.676  1.00  0.00           H  
HETATM   30  H13 UNL     1       1.565   0.422   1.225  1.00  0.00           H  
HETATM   31  H14 UNL     1       1.345   0.501  -0.530  1.00  0.00           H  
HETATM   32  H15 UNL     1       0.133  -1.706  -0.445  1.00  0.00           H  
HETATM   33  H16 UNL     1       0.349  -1.723   1.378  1.00  0.00           H  
HETATM   34  H17 UNL     1       2.728  -1.698   1.071  1.00  0.00           H  
HETATM   35  H18 UNL     1       1.883  -3.090   0.200  1.00  0.00           H  
HETATM   36  H19 UNL     1       2.117  -2.051  -1.921  1.00  0.00           H  
HETATM   37  H20 UNL     1       2.933  -0.559  -1.211  1.00  0.00           H  
HETATM   38  H21 UNL     1       3.782  -3.456  -1.331  1.00  0.00           H  
HETATM   39  H22 UNL     1       4.509  -2.293  -0.108  1.00  0.00           H  
HETATM   40  H23 UNL     1       4.719  -2.013  -1.910  1.00  0.00           H  
HETATM   41  H24 UNL     1       0.695   2.122  -1.574  1.00  0.00           H  
HETATM   42  H25 UNL     1       1.559   4.363  -1.882  1.00  0.00           H  
HETATM   43  H26 UNL     1       1.547   5.969  -0.027  1.00  0.00           H  
HETATM   44  H27 UNL     1       0.658   5.303   2.142  1.00  0.00           H  
HETATM   45  H28 UNL     1      -0.245   2.979   2.487  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   12   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   38   39   40
CONECT   12   13   13   17
CONECT   13   14   41
CONECT   14   15   15   42
CONECT   15   16   43
CONECT   16   17   17   44
CONECT   17   45
END

HMDB0061857
     RDKit          3D
6-Phenylundecane
 45 45  0  0  0  0  0  0  0  0999 V2000
   -2.7428   -3.1907   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379   -2.1697    0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697   -0.8906    0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2786   -0.3127   -0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128    0.9258   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609    0.9810    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8295    0.1445    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -1.3247    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883   -2.0041    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7214   -1.6397   -1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576   -2.3886   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612    2.4092    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604    2.7763   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1644    4.0624   -0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569    4.9607    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428    4.5610    1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501    3.2868    1.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6918   -3.1444    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302   -3.1019   -1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0907   -4.2284    0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1527   -2.5809    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   -1.8484   -0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924   -1.0790    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701   -0.1471    1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2299    0.0332   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866   -1.0651   -1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456    1.3131   -1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631    1.7012    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412    0.8893    1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646    0.4220    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453    0.5007   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   -1.7063   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -1.7232    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7276   -1.6980    1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8834   -3.0895    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166   -2.0511   -1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331   -0.5592   -1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822   -3.4557   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092   -2.2926   -0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7194   -2.0126   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948    2.1224   -1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591    4.3633   -1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5469    5.9687   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584    5.3031    2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452    2.9794    2.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1-Pentylhexyl)benzene	ChEBI
alpha-Pentylhexylbenzene	ChEBI
a-Pentylhexylbenzene	Generator
Α-pentylhexylbenzene	Generator

Chemical Formula

C₁₇H₂₈

Average Molecular Weight

232.4042

Monoisotopic Molecular Weight

232.219100896

IUPAC Name

undecan-6-ylbenzene

Traditional Name

benzene, (1-pentylhexyl)-

CAS Registry Number

4537-14-8

SMILES

CCCCCC(CCCCC)C1=CC=CC=C1

InChI Identifier

InChI=1S/C17H28/c1-3-5-8-12-16(13-9-6-4-2)17-14-10-7-11-15-17/h7,10-11,14-16H,3-6,8-9,12-13H2,1-2H3

InChI Key

WCABIRIFXVXGQH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Aromatic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

alkylbenzene (CHEBI:77514 )

Ontology

Not Available

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	2.9e-05 g/L	ALOGPS
logP	7.78	ALOGPS
logP	6.77	ChemAxon
logS	-6.9	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	77.06 m³·mol⁻¹	ChemAxon
Polarizability	30.98 Å³	ChemAxon
Number of Rings	1	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]+	157.875	31661259
DarkChem	[M-H]-	157.544	31661259
DeepCCS	[M+H]+	162.393	30932474
DeepCCS	[M-H]-	158.444	30932474
DeepCCS	[M-2H]-	195.889	30932474
DeepCCS	[M+Na]+	171.554	30932474
AllCCS	[M+H]+	161.5	32859911
AllCCS	[M+H-H2O]+	157.9	32859911
AllCCS	[M+NH4]+	164.9	32859911
AllCCS	[M+Na]+	165.8	32859911
AllCCS	[M-H]-	167.1	32859911
AllCCS	[M+Na-2H]-	168.1	32859911
AllCCS	[M+HCOO]-	169.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Phenylundecane	CCCCCC(CCCCC)C1=CC=CC=C1	1859.1	Standard polar	33892256
6-Phenylundecane	CCCCCC(CCCCC)C1=CC=CC=C1	1646.9	Standard non polar	33892256
6-Phenylundecane	CCCCCC(CCCCC)C1=CC=CC=C1	1609.2	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 - 6-Phenylundecane GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-4900000000-4c1b53c0ca0f72deabaa	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Phenylundecane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Phenylundecane 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 - 6-Phenylundecane 10V, Positive-QTOF	splash10-001i-0090000000-3e4d0ed1ddb9d177a1b4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Phenylundecane 20V, Positive-QTOF	splash10-053r-9780000000-c888bf6128f0cb60ec91	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Phenylundecane 40V, Positive-QTOF	splash10-0a4l-9110000000-0123ee0c7c21836901d9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Phenylundecane 10V, Negative-QTOF	splash10-001i-0090000000-7edbfc230b7e18dce64f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Phenylundecane 20V, Negative-QTOF	splash10-001i-0090000000-d2256e418ecd590f3354	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Phenylundecane 40V, Negative-QTOF	splash10-0fw9-7980000000-4e6b438fd4f1f93ad347	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Phenylundecane 10V, Positive-QTOF	splash10-001i-7490000000-70fb11fc7ec34650e7c4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Phenylundecane 20V, Positive-QTOF	splash10-00lu-9330000000-7ff8ae2660b6886917c7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Phenylundecane 40V, Positive-QTOF	splash10-0ar3-9400000000-e4ef07f15542ae927f9d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Phenylundecane 10V, Negative-QTOF	splash10-001i-0090000000-72dc422ffec8c4454e2a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Phenylundecane 20V, Negative-QTOF	splash10-001i-0090000000-72dc422ffec8c4454e2a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Phenylundecane 40V, Negative-QTOF	splash10-0aor-1900000000-fe80b78ef6a54872534f	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	20809147	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20660

PDB ID

Not Available

ChEBI ID

77514

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

Totsingan F, Jain V, Green MM: Helix control in polymers: case of peptide nucleic acids (PNAs). Artif DNA PNA XNA. 2012 Apr-Jun;3(2):31-44. doi: 10.4161/adna.20572. Epub 2012 Apr 1. [PubMed:22772039 ]
Phang CW, Malek SN, Ibrahim H: Antioxidant potential, cytotoxic activity and total phenolic content of Alpinia pahangensis rhizomes. BMC Complement Altern Med. 2013 Oct 1;13:243. doi: 10.1186/1472-6882-13-243. [PubMed:24083445 ]

Showing metabocard for 6-Phenylundecane (HMDB0061857)

MOL for HMDB0061857 (6-Phenylundecane)

3D MOL for HMDB0061857 (6-Phenylundecane)

3D SDF for HMDB0061857 (6-Phenylundecane)

3D-SDF for HMDB0061857 (6-Phenylundecane)

PDB for HMDB0061857 (6-Phenylundecane)

3D PDB for HMDB0061857 (6-Phenylundecane)

SMILES for HMDB0061857 (6-Phenylundecane)

INCHI for HMDB0061857 (6-Phenylundecane)

Structure for HMDB0061857 (6-Phenylundecane)

3D Structure for HMDB0061857 (6-Phenylundecane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra