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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:47:19 UTC

Update Date

2022-03-07 02:56:10 UTC

HMDB ID

HMDB0039361

Secondary Accession Numbers

HMDB39361

Metabolite Identification

Common Name

(±)-2,4,6-Triphenyl-1-hexene

Description

(±)-2,4,6-Triphenyl-1-hexene belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. Based on a literature review very few articles have been published on (±)-2,4,6-Triphenyl-1-hexene.

Structure

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

HMDB0039361
     RDKit          3D
(±)-2,4,6-Triphenyl-1-hexene
 48 50  0  0  0  0  0  0  0  0999 V2000
    1.2146    0.6356    1.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7492    0.3885    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391    0.4949   -1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128    0.6545   -1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969   -0.4301   -0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353   -0.9978    0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4099   -2.0739    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7246   -1.7425    0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7410   -2.6610    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4425   -3.9644    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224   -4.3213    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052   -3.3782    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667    2.0259   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762    2.9493   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509    4.2606   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926    4.5632   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510    3.6461   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891    2.3627   -0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812    0.0088    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903   -0.7506   -0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602   -1.0601   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8370   -0.6125    0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3204    0.1497    1.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519    0.4720    1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633    0.5188    2.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970    1.0021    1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227    1.2241   -1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910   -0.4946   -1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310    0.6988   -2.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692   -0.2561   -1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197   -1.3214   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301   -1.5046    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7194   -0.3377    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0334   -0.7133    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7567   -2.3780    0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2161   -4.7390    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955   -5.3663   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -3.6827   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611    2.7419   -0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6155    4.9616    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081    5.5777    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177    3.8982   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8783    1.6347   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1488   -1.1458   -1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4976   -1.6624   -1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8874   -0.8732    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071    0.5141    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    1.0836    2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  4 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  2 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 12  7  1  0
 18 13  1  0
 24 19  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
M  END


  Mrv0541 05061311032D          

 24 26  0  0  0  0            999 V2000
    5.7158    0.8250    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
    7.8592   -1.2375    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
    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
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    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
    5.0013    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
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    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
    5.0013    1.2375    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    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
    6.4302   -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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 18 17  1  0  0  0  0
 20  1  2  0  0  0  0
 20 19  1  0  0  0  0
 21 11  2  0  0  0  0
 21 12  1  0  0  0  0
 21 17  1  0  0  0  0
 22 13  2  0  0  0  0
 22 14  1  0  0  0  0
 22 20  1  0  0  0  0
 23 15  2  0  0  0  0
 23 16  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039361

> <DATABASE_NAME>
hmdb

> <SMILES>
C=C(CC(CCC1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1

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

> <INCHI_KEY>
VTFWGFWAVPVIAA-UHFFFAOYSA-N

> <FORMULA>
C24H24

> <MOLECULAR_WEIGHT>
312.4474

> <EXACT_MASS>
312.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
37.42776596011717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,5-diphenylhex-5-en-1-yl)benzene

> <ALOGPS_LOGP>
6.74

> <JCHEM_LOGP>
7.342244190666667

> <ALOGPS_LOGS>
-6.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
103.1689

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.55e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,6-triphenyl-1-hexene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0039361
     RDKit          3D
(±)-2,4,6-Triphenyl-1-hexene
 48 50  0  0  0  0  0  0  0  0999 V2000
    1.2146    0.6356    1.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7492    0.3885    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391    0.4949   -1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128    0.6545   -1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969   -0.4301   -0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353   -0.9978    0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4099   -2.0739    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7246   -1.7425    0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7410   -2.6610    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4425   -3.9644    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224   -4.3213    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052   -3.3782    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667    2.0259   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762    2.9493   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509    4.2606   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926    4.5632   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510    3.6461   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891    2.3627   -0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812    0.0088    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903   -0.7506   -0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602   -1.0601   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8370   -0.6125    0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3204    0.1497    1.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519    0.4720    1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633    0.5188    2.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970    1.0021    1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227    1.2241   -1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910   -0.4946   -1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310    0.6988   -2.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692   -0.2561   -1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197   -1.3214   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301   -1.5046    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7194   -0.3377    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0334   -0.7133    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7567   -2.3780    0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2161   -4.7390    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955   -5.3663   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -3.6827   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611    2.7419   -0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6155    4.9616    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081    5.5777    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177    3.8982   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8783    1.6347   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1488   -1.1458   -1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4976   -1.6624   -1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8874   -0.8732    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071    0.5141    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    1.0836    2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  4 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  2 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 12  7  1  0
 18 13  1  0
 24 19  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 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      10.669   1.540   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      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
CONECT    1   20                                                            
CONECT    2    5    6                                                       
CONECT    3    7    8                                                       
CONECT    4    9   10                                                       
CONECT    5    2   11                                                       
CONECT    6    2   12                                                       
CONECT    7    3   13                                                       
CONECT    8    3   14                                                       
CONECT    9    4   15                                                       
CONECT   10    4   16                                                       
CONECT   11    5   21                                                       
CONECT   12    6   21                                                       
CONECT   13    7   22                                                       
CONECT   14    8   22                                                       
CONECT   15    9   23                                                       
CONECT   16   10   23                                                       
CONECT   17   18   21                                                       
CONECT   18   17   24                                                       
CONECT   19   20   24                                                       
CONECT   20    1   19   22                                                  
CONECT   21   11   12   17                                                  
CONECT   22   13   14   20                                                  
CONECT   23   15   16   24                                                  
CONECT   24   18   19   23                                                  
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0039361
HETATM    1  C1  UNL     1       1.215   0.636   1.461  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.749   0.389   0.277  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.139   0.495  -1.024  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.313   0.654  -1.210  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.197  -0.430  -0.807  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.335  -0.998   0.521  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.410  -2.074   0.434  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.725  -1.742   0.652  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.741  -2.661   0.588  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.442  -3.964   0.297  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.122  -4.321   0.073  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.105  -3.378   0.141  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.767   2.026  -0.843  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.176   2.949  -0.487  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.151   4.261  -0.124  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.493   4.563  -0.148  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.451   3.646  -0.503  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.089   2.363  -0.855  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.181   0.009   0.304  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.690  -0.751  -0.707  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.060  -1.060  -0.654  1.00  0.00           C  
HETATM   22  C22 UNL     1       5.837  -0.613   0.371  1.00  0.00           C  
HETATM   23  C23 UNL     1       5.320   0.150   1.383  1.00  0.00           C  
HETATM   24  C24 UNL     1       3.952   0.472   1.351  1.00  0.00           C  
HETATM   25  H1  UNL     1       1.763   0.519   2.384  1.00  0.00           H  
HETATM   26  H2  UNL     1       0.197   1.002   1.612  1.00  0.00           H  
HETATM   27  H3  UNL     1       1.723   1.224  -1.682  1.00  0.00           H  
HETATM   28  H4  UNL     1       1.391  -0.495  -1.571  1.00  0.00           H  
HETATM   29  H5  UNL     1      -0.431   0.699  -2.370  1.00  0.00           H  
HETATM   30  H6  UNL     1      -2.269  -0.256  -1.191  1.00  0.00           H  
HETATM   31  H7  UNL     1      -0.920  -1.321  -1.506  1.00  0.00           H  
HETATM   32  H8  UNL     1      -0.430  -1.505   0.937  1.00  0.00           H  
HETATM   33  H9  UNL     1      -1.719  -0.338   1.320  1.00  0.00           H  
HETATM   34  H10 UNL     1      -4.033  -0.713   0.891  1.00  0.00           H  
HETATM   35  H11 UNL     1      -5.757  -2.378   0.762  1.00  0.00           H  
HETATM   36  H12 UNL     1      -5.216  -4.739   0.234  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.896  -5.366  -0.160  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.066  -3.683  -0.040  1.00  0.00           H  
HETATM   39  H15 UNL     1       1.261   2.742  -0.463  1.00  0.00           H  
HETATM   40  H16 UNL     1       0.616   4.962   0.150  1.00  0.00           H  
HETATM   41  H17 UNL     1      -1.808   5.578   0.128  1.00  0.00           H  
HETATM   42  H18 UNL     1      -3.518   3.898  -0.518  1.00  0.00           H  
HETATM   43  H19 UNL     1      -2.878   1.635  -1.142  1.00  0.00           H  
HETATM   44  H20 UNL     1       3.149  -1.146  -1.549  1.00  0.00           H  
HETATM   45  H21 UNL     1       5.498  -1.662  -1.442  1.00  0.00           H  
HETATM   46  H22 UNL     1       6.887  -0.873   0.375  1.00  0.00           H  
HETATM   47  H23 UNL     1       5.907   0.514   2.200  1.00  0.00           H  
HETATM   48  H24 UNL     1       3.570   1.084   2.150  1.00  0.00           H  
CONECT    1    2    2   25   26
CONECT    2    3   19
CONECT    3    4   27   28
CONECT    4    5   13   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8    8   12
CONECT    8    9   34
CONECT    9   10   10   35
CONECT   10   11   36
CONECT   11   12   12   37
CONECT   12   38
CONECT   13   14   14   18
CONECT   14   15   39
CONECT   15   16   16   40
CONECT   16   17   41
CONECT   17   18   18   42
CONECT   18   43
CONECT   19   20   20   24
CONECT   20   21   44
CONECT   21   22   22   45
CONECT   22   23   46
CONECT   23   24   24   47
CONECT   24   48
END

HMDB0039361
     RDKit          3D
(±)-2,4,6-Triphenyl-1-hexene
 48 50  0  0  0  0  0  0  0  0999 V2000
    1.2146    0.6356    1.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7492    0.3885    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1391    0.4949   -1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128    0.6545   -1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969   -0.4301   -0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353   -0.9978    0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4099   -2.0739    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7246   -1.7425    0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7410   -2.6610    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4425   -3.9644    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224   -4.3213    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052   -3.3782    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667    2.0259   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762    2.9493   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509    4.2606   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926    4.5632   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510    3.6461   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891    2.3627   -0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812    0.0088    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903   -0.7506   -0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602   -1.0601   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8370   -0.6125    0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3204    0.1497    1.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519    0.4720    1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633    0.5188    2.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970    1.0021    1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227    1.2241   -1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910   -0.4946   -1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310    0.6988   -2.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692   -0.2561   -1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197   -1.3214   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301   -1.5046    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7194   -0.3377    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0334   -0.7133    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7567   -2.3780    0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2161   -4.7390    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955   -5.3663   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -3.6827   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611    2.7419   -0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6155    4.9616    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081    5.5777    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5177    3.8982   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8783    1.6347   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1488   -1.1458   -1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4976   -1.6624   -1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8874   -0.8732    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071    0.5141    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    1.0836    2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  4 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  2 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 12  7  1  0
 18 13  1  0
 24 19  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₂₄

Average Molecular Weight

312.4474

Monoisotopic Molecular Weight

312.187800768

IUPAC Name

(3,5-diphenylhex-5-en-1-yl)benzene

Traditional Name

2,4,6-triphenyl-1-hexene

CAS Registry Number

Not Available

SMILES

C=C(CC(CCC1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

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

InChI Key

VTFWGFWAVPVIAA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Lignans, neolignans and related compounds

Alternative Parents

Substituents

Norlignan skeleton
Linear 1,3-diarylpropanoid
Styrene
Benzenoid
Monocyclic benzene moiety
Aromatic hydrocarbon
Branched unsaturated hydrocarbon
Cyclic olefin
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenylpropanoid (CHEBI:34236 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0039361)
Cell membrane (HMDB: HMDB0039361)

Source

Exogenous

Exogenous (HMDB: HMDB0039361)

Food

Food (HMDB: HMDB0039361)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039361)

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	3.6e-05 g/L	ALOGPS
logP	6.74	ALOGPS
logP	7.34	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	7	ChemAxon
Refractivity	103.17 m³·mol⁻¹	ChemAxon
Polarizability	37.43 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	175.194	31661259
DarkChem	[M-H]-	175.367	31661259
DeepCCS	[M+H]+	175.22	30932474
DeepCCS	[M-H]-	172.862	30932474
DeepCCS	[M-2H]-	206.504	30932474
DeepCCS	[M+Na]+	181.903	30932474
AllCCS	[M+H]+	180.2	32859911
AllCCS	[M+H-H2O]+	176.6	32859911
AllCCS	[M+NH4]+	183.5	32859911
AllCCS	[M+Na]+	184.5	32859911
AllCCS	[M-H]-	181.2	32859911
AllCCS	[M+Na-2H]-	180.4	32859911
AllCCS	[M+HCOO]-	179.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	10.89 minutes	32390414
Predicted by Siyang on May 30, 2022	25.8248 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.03 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	32.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3778.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	906.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	346.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	504.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	581.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1185.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1200.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	126.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2469.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	979.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2161.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	779.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	640.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	556.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	496.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(??)-2,4,6-Triphenyl-1-hexene	C=C(CC(CCC1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1	3368.8	Standard polar	33892256
(??)-2,4,6-Triphenyl-1-hexene	C=C(CC(CCC1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1	2449.3	Standard non polar	33892256
(??)-2,4,6-Triphenyl-1-hexene	C=C(CC(CCC1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1	2375.4	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 - (±)-2,4,6-Triphenyl-1-hexene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-6930000000-7d02481d2561e4dfbf7b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-2,4,6-Triphenyl-1-hexene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-2,4,6-Triphenyl-1-hexene 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 - (±)-2,4,6-Triphenyl-1-hexene 10V, Positive-QTOF	splash10-03di-0139000000-c53f3e22bb0b2a151b16	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2,4,6-Triphenyl-1-hexene 20V, Positive-QTOF	splash10-01vo-4592000000-5c8ab74e184fbf05565e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2,4,6-Triphenyl-1-hexene 40V, Positive-QTOF	splash10-0f6x-5930000000-9eb8b9838c42d73eed54	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2,4,6-Triphenyl-1-hexene 10V, Negative-QTOF	splash10-03di-0009000000-a2666dc0016aad1dde2a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2,4,6-Triphenyl-1-hexene 20V, Negative-QTOF	splash10-03di-0009000000-9e163a1ca07c2b68519e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2,4,6-Triphenyl-1-hexene 40V, Negative-QTOF	splash10-003e-3290000000-0c86362c45f997665dbc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2,4,6-Triphenyl-1-hexene 10V, Positive-QTOF	splash10-03di-0219000000-fa64e10976aba09d4d69	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2,4,6-Triphenyl-1-hexene 20V, Positive-QTOF	splash10-014l-5932000000-05c3fa3279dbdc32951f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2,4,6-Triphenyl-1-hexene 40V, Positive-QTOF	splash10-0fr6-4910000000-8ce4076df0e2ded1605a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2,4,6-Triphenyl-1-hexene 10V, Negative-QTOF	splash10-03di-0009000000-0f78b929d2d04808df37	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2,4,6-Triphenyl-1-hexene 20V, Negative-QTOF	splash10-03di-0209000000-011bde4ccd9cebabfacf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2,4,6-Triphenyl-1-hexene 40V, Negative-QTOF	splash10-0pdl-6594000000-c92040f9dbc64793dc6f	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

FDB018918

KNApSAcK ID

Not Available

Chemspider ID

154171

KEGG Compound ID

C14561

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

177033

PDB ID

Not Available

ChEBI ID

34236

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 (±)-2,4,6-Triphenyl-1-hexene (HMDB0039361)

MOL for HMDB0039361 ((±)-2,4,6-Triphenyl-1-hexene)

3D MOL for HMDB0039361 ((±)-2,4,6-Triphenyl-1-hexene)

3D SDF for HMDB0039361 ((±)-2,4,6-Triphenyl-1-hexene)

3D-SDF for HMDB0039361 ((±)-2,4,6-Triphenyl-1-hexene)

PDB for HMDB0039361 ((±)-2,4,6-Triphenyl-1-hexene)

3D PDB for HMDB0039361 ((±)-2,4,6-Triphenyl-1-hexene)

SMILES for HMDB0039361 ((±)-2,4,6-Triphenyl-1-hexene)

INCHI for HMDB0039361 ((±)-2,4,6-Triphenyl-1-hexene)

Structure for HMDB0039361 ((±)-2,4,6-Triphenyl-1-hexene)

3D Structure for HMDB0039361 ((±)-2,4,6-Triphenyl-1-hexene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra