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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:03 UTC

Update Date

2022-03-07 02:52:26 UTC

HMDB ID

HMDB0030146

Secondary Accession Numbers

HMDB30146

Metabolite Identification

Common Name

(3xi,6E)-1,7-Diphenyl-6-hepten-3-ol

Description

(3xi,6E)-1,7-Diphenyl-6-hepten-3-ol belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. Based on a literature review very few articles have been published on (3xi,6E)-1,7-Diphenyl-6-hepten-3-ol.

Structure

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

HMDB0030146
     RDKit          3D
(3xi,6E)-1,7-Diphenyl-6-hepten-3-ol
 42 43  0  0  0  0  0  0  0  0999 V2000
   -0.1455   -0.5698    0.8921 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764    0.1107   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158   -0.6596   -1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609   -0.9457   -1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9327   -1.7227   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9657   -1.5195    0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0431   -0.5611    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4315    0.0534   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4166    1.0304   -0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0294    1.3991    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6674    0.7987    1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6948   -0.1572    1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047    0.5794   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384   -0.6150   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214   -0.0463    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361    0.2852    1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7053    0.8068    1.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4520    0.9956    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9135    0.6548   -1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390    0.1293   -1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149   -0.5311    1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530    1.0478   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752   -0.0884   -2.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296   -1.6188   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182   -1.3268   -2.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604    0.1124   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2102   -2.5228   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077   -2.2113    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302   -0.2331   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7013    1.5061   -1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7863    2.1511    0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1454    1.0820    2.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3971   -0.6409    2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.2559    0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8448    1.1521   -1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895   -1.2097    0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5084   -1.2571   -0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209    0.1219    2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1474    1.0787    2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4509    1.4061    0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5080    0.8059   -1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2470   -0.1267   -2.0990 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  2  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
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 12  7  1  0
 20 15  1  0
  1 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
  6 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
M  END


  Mrv0541 05061305022D          

 20 21  0  0  0  0            999 V2000
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    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
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    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
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    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
    4.2868    3.3000    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
    5.7158    3.3000    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
    7.1447    3.3000    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
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  2  0  0  0  0
 14  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 17 13  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030146

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CC\C=C/C1=CC=CC=C1)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-7,9-13,19-20H,8,14-16H2/b13-7-

> <INCHI_KEY>
DPRCKWANIKZGTF-QPEQYQDCSA-N

> <FORMULA>
C19H22O

> <MOLECULAR_WEIGHT>
266.3774

> <EXACT_MASS>
266.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
32.55016913207471

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6Z)-1,7-diphenylhept-6-en-3-ol

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
5.066511649333333

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.240331431653988

> <JCHEM_PKA_STRONGEST_BASIC>
-2.693679031794545

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
86.18730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6Z)-1,7-diphenylhept-6-en-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030146
     RDKit          3D
(3xi,6E)-1,7-Diphenyl-6-hepten-3-ol
 42 43  0  0  0  0  0  0  0  0999 V2000
   -0.1455   -0.5698    0.8921 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764    0.1107   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158   -0.6596   -1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609   -0.9457   -1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9327   -1.7227   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9657   -1.5195    0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0431   -0.5611    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4315    0.0534   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4166    1.0304   -0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0294    1.3991    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6674    0.7987    1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6948   -0.1572    1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047    0.5794   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384   -0.6150   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214   -0.0463    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361    0.2852    1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7053    0.8068    1.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4520    0.9956    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9135    0.6548   -1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390    0.1293   -1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149   -0.5311    1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530    1.0478   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752   -0.0884   -2.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296   -1.6188   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182   -1.3268   -2.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604    0.1124   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2102   -2.5228   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077   -2.2113    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302   -0.2331   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7013    1.5061   -1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7863    2.1511    0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1454    1.0820    2.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3971   -0.6409    2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.2559    0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8448    1.1521   -1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895   -1.2097    0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5084   -1.2571   -0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209    0.1219    2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1474    1.0787    2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4509    1.4061    0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5080    0.8059   -1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2470   -0.1267   -2.0990 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  2  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
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 12  7  1  0
 20 15  1  0
  1 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
  6 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  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       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    9                                                       
CONECT    4    1   10                                                       
CONECT    5    2   11                                                       
CONECT    6    2   12                                                       
CONECT    7    8   13                                                       
CONECT    8    7   14                                                       
CONECT    9    3   17                                                       
CONECT   10    4   17                                                       
CONECT   11    5   18                                                       
CONECT   12    6   18                                                       
CONECT   13    7   17                                                       
CONECT   14    8   19                                                       
CONECT   15   16   18                                                       
CONECT   16   15   19                                                       
CONECT   17    9   10   13                                                  
CONECT   18   11   12   15                                                  
CONECT   19   14   16   20                                                  
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0030146
HETATM    1  O1  UNL     1      -0.146  -0.570   0.892  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.176   0.111  -0.258  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.116  -0.660  -1.509  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.661  -0.946  -1.487  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.933  -1.723  -0.279  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.966  -1.519   0.479  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.043  -0.561   0.332  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.432   0.053  -0.814  1.00  0.00           C  
HETATM    9  C8  UNL     1      -5.417   1.030  -0.821  1.00  0.00           C  
HETATM   10  C9  UNL     1      -6.029   1.399   0.347  1.00  0.00           C  
HETATM   11  C10 UNL     1      -5.667   0.799   1.533  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.695  -0.157   1.506  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.605   0.579  -0.181  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.538  -0.615  -0.028  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.921  -0.046   0.039  1.00  0.00           C  
HETATM   16  C15 UNL     1       4.436   0.285   1.269  1.00  0.00           C  
HETATM   17  C16 UNL     1       5.705   0.807   1.329  1.00  0.00           C  
HETATM   18  C17 UNL     1       6.452   0.996   0.175  1.00  0.00           C  
HETATM   19  C18 UNL     1       5.913   0.655  -1.050  1.00  0.00           C  
HETATM   20  C19 UNL     1       4.639   0.129  -1.127  1.00  0.00           C  
HETATM   21  H1  UNL     1       0.515  -0.531   1.603  1.00  0.00           H  
HETATM   22  H2  UNL     1      -0.453   1.048  -0.288  1.00  0.00           H  
HETATM   23  H3  UNL     1       0.075  -0.088  -2.431  1.00  0.00           H  
HETATM   24  H4  UNL     1       0.430  -1.619  -1.561  1.00  0.00           H  
HETATM   25  H5  UNL     1      -2.018  -1.327  -2.412  1.00  0.00           H  
HETATM   26  H6  UNL     1      -2.060   0.112  -1.322  1.00  0.00           H  
HETATM   27  H7  UNL     1      -1.210  -2.523  -0.011  1.00  0.00           H  
HETATM   28  H8  UNL     1      -3.008  -2.211   1.374  1.00  0.00           H  
HETATM   29  H9  UNL     1      -4.030  -0.233  -1.795  1.00  0.00           H  
HETATM   30  H10 UNL     1      -5.701   1.506  -1.771  1.00  0.00           H  
HETATM   31  H11 UNL     1      -6.786   2.151   0.336  1.00  0.00           H  
HETATM   32  H12 UNL     1      -6.145   1.082   2.464  1.00  0.00           H  
HETATM   33  H13 UNL     1      -4.397  -0.641   2.435  1.00  0.00           H  
HETATM   34  H14 UNL     1       1.690   1.256   0.684  1.00  0.00           H  
HETATM   35  H15 UNL     1       1.845   1.152  -1.077  1.00  0.00           H  
HETATM   36  H16 UNL     1       2.290  -1.210   0.856  1.00  0.00           H  
HETATM   37  H17 UNL     1       2.508  -1.257  -0.929  1.00  0.00           H  
HETATM   38  H18 UNL     1       3.821   0.122   2.141  1.00  0.00           H  
HETATM   39  H19 UNL     1       6.147   1.079   2.256  1.00  0.00           H  
HETATM   40  H20 UNL     1       7.451   1.406   0.222  1.00  0.00           H  
HETATM   41  H21 UNL     1       6.508   0.806  -1.960  1.00  0.00           H  
HETATM   42  H22 UNL     1       4.247  -0.127  -2.099  1.00  0.00           H  
CONECT    1    2   21
CONECT    2    3   13   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6    6   27
CONECT    6    7   28
CONECT    7    8    8   12
CONECT    8    9   29
CONECT    9   10   10   30
CONECT   10   11   31
CONECT   11   12   12   32
CONECT   12   33
CONECT   13   14   34   35
CONECT   14   15   36   37
CONECT   15   16   16   20
CONECT   16   17   38
CONECT   17   18   18   39
CONECT   18   19   40
CONECT   19   20   20   41
CONECT   20   42
END

HMDB0030146
     RDKit          3D
(3xi,6E)-1,7-Diphenyl-6-hepten-3-ol
 42 43  0  0  0  0  0  0  0  0999 V2000
   -0.1455   -0.5698    0.8921 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764    0.1107   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158   -0.6596   -1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609   -0.9457   -1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9327   -1.7227   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9657   -1.5195    0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0431   -0.5611    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4315    0.0534   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4166    1.0304   -0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0294    1.3991    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6674    0.7987    1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6948   -0.1572    1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047    0.5794   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384   -0.6150   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214   -0.0463    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361    0.2852    1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7053    0.8068    1.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4520    0.9956    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9135    0.6548   -1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390    0.1293   -1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149   -0.5311    1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530    1.0478   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752   -0.0884   -2.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296   -1.6188   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182   -1.3268   -2.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604    0.1124   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2102   -2.5228   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077   -2.2113    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302   -0.2331   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7013    1.5061   -1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7863    2.1511    0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1454    1.0820    2.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3971   -0.6409    2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.2559    0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8448    1.1521   -1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895   -1.2097    0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5084   -1.2571   -0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209    0.1219    2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1474    1.0787    2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4509    1.4061    0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5080    0.8059   -1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2470   -0.1267   -2.0990 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  2  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
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 12  7  1  0
 20 15  1  0
  1 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
  6 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₂O

Average Molecular Weight

266.3774

Monoisotopic Molecular Weight

266.167065326

IUPAC Name

(6Z)-1,7-diphenylhept-6-en-3-ol

Traditional Name

(6Z)-1,7-diphenylhept-6-en-3-ol

CAS Registry Number

87095-76-9

SMILES

OC(CC\C=C/C1=CC=CC=C1)CCC1=CC=CC=C1

InChI Identifier

InChI=1S/C19H22O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-7,9-13,19-20H,8,14-16H2/b13-7-

InChI Key

DPRCKWANIKZGTF-QPEQYQDCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
Fatty alcohol
Styrene
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030146)

Cellular substructure

Membrane (HMDB: HMDB0030146)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030146)

Source

Endogenous

Endogenous (HMDB: HMDB0030146)

Plant

Plant (HMDB: HMDB0030146)

Exogenous

Food

Food (HMDB: HMDB0030146)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Beverage

Beverages (FooDB: FOOD00870)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	47 - 49 °C	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	0.0012 g/L	ALOGPS
logP	5.01	ALOGPS
logP	5.07	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	15.24	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	86.19 m³·mol⁻¹	ChemAxon
Polarizability	32.55 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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]+	164.089	31661259
DarkChem	[M-H]-	162.339	31661259
DeepCCS	[M+H]+	165.575	30932474
DeepCCS	[M-H]-	163.217	30932474
DeepCCS	[M-2H]-	196.104	30932474
DeepCCS	[M+Na]+	171.669	30932474
AllCCS	[M+H]+	168.8	32859911
AllCCS	[M+H-H2O]+	164.9	32859911
AllCCS	[M+NH4]+	172.4	32859911
AllCCS	[M+Na]+	173.5	32859911
AllCCS	[M-H]-	171.6	32859911
AllCCS	[M+Na-2H]-	171.8	32859911
AllCCS	[M+HCOO]-	172.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3xi,6E)-1,7-Diphenyl-6-hepten-3-ol	OC(CC\C=C/C1=CC=CC=C1)CCC1=CC=CC=C1	3214.9	Standard polar	33892256
(3xi,6E)-1,7-Diphenyl-6-hepten-3-ol	OC(CC\C=C/C1=CC=CC=C1)CCC1=CC=CC=C1	2204.2	Standard non polar	33892256
(3xi,6E)-1,7-Diphenyl-6-hepten-3-ol	OC(CC\C=C/C1=CC=CC=C1)CCC1=CC=CC=C1	2301.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3xi,6E)-1,7-Diphenyl-6-hepten-3-ol,1TMS,isomer #1	C[Si](C)(C)OC(CC/C=C\C1=CC=CC=C1)CCC1=CC=CC=C1	2393.1	Semi standard non polar	33892256
(3xi,6E)-1,7-Diphenyl-6-hepten-3-ol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CC/C=C\C1=CC=CC=C1)CCC1=CC=CC=C1	2658.3	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 - (3xi,6E)-1,7-Diphenyl-6-hepten-3-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-0910000000-2f27e6e8a32f78047877	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3xi,6E)-1,7-Diphenyl-6-hepten-3-ol GC-MS (1 TMS) - 70eV, Positive	splash10-00yl-9571000000-fbb8b3a3d9c1cc02da5a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3xi,6E)-1,7-Diphenyl-6-hepten-3-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3xi,6E)-1,7-Diphenyl-6-hepten-3-ol 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 - (3xi,6E)-1,7-Diphenyl-6-hepten-3-ol 10V, Positive-QTOF	splash10-00kb-0290000000-ebd5a7c6b5ab72baa306	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3xi,6E)-1,7-Diphenyl-6-hepten-3-ol 20V, Positive-QTOF	splash10-00kb-1940000000-2a29a64b115d94e61f78	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3xi,6E)-1,7-Diphenyl-6-hepten-3-ol 40V, Positive-QTOF	splash10-05mo-4900000000-58374f1619e48927477b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3xi,6E)-1,7-Diphenyl-6-hepten-3-ol 10V, Negative-QTOF	splash10-014i-0090000000-1bf6ce8e5f4343da5268	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3xi,6E)-1,7-Diphenyl-6-hepten-3-ol 20V, Negative-QTOF	splash10-014i-0390000000-dfa7c887d94d27f9e22e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3xi,6E)-1,7-Diphenyl-6-hepten-3-ol 40V, Negative-QTOF	splash10-0569-3910000000-e65f272cfcac76c58c20	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3xi,6E)-1,7-Diphenyl-6-hepten-3-ol 10V, Positive-QTOF	splash10-00kb-0190000000-bb6e7c0b77e4c25aff7f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3xi,6E)-1,7-Diphenyl-6-hepten-3-ol 20V, Positive-QTOF	splash10-00kb-1950000000-cea89845bb77ea4273b6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3xi,6E)-1,7-Diphenyl-6-hepten-3-ol 40V, Positive-QTOF	splash10-0f6x-2920000000-145a5c1722efbca6cfbe	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3xi,6E)-1,7-Diphenyl-6-hepten-3-ol 10V, Negative-QTOF	splash10-00kb-0090000000-15575c3bff66e19dd08e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3xi,6E)-1,7-Diphenyl-6-hepten-3-ol 20V, Negative-QTOF	splash10-014j-0190000000-8c99357f030395c77e0d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3xi,6E)-1,7-Diphenyl-6-hepten-3-ol 40V, Negative-QTOF	splash10-03di-3490000000-47f335730e3721744834	2021-09-25	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

FDB001954

KNApSAcK ID

Not Available

Chemspider ID

35013145

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750968

PDB ID

Not Available

ChEBI ID

169276

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 (3xi,6E)-1,7-Diphenyl-6-hepten-3-ol (HMDB0030146)

MOL for HMDB0030146 ((3xi,6E)-1,7-Diphenyl-6-hepten-3-ol)

3D MOL for HMDB0030146 ((3xi,6E)-1,7-Diphenyl-6-hepten-3-ol)

3D SDF for HMDB0030146 ((3xi,6E)-1,7-Diphenyl-6-hepten-3-ol)

3D-SDF for HMDB0030146 ((3xi,6E)-1,7-Diphenyl-6-hepten-3-ol)

PDB for HMDB0030146 ((3xi,6E)-1,7-Diphenyl-6-hepten-3-ol)

3D PDB for HMDB0030146 ((3xi,6E)-1,7-Diphenyl-6-hepten-3-ol)

SMILES for HMDB0030146 ((3xi,6E)-1,7-Diphenyl-6-hepten-3-ol)

INCHI for HMDB0030146 ((3xi,6E)-1,7-Diphenyl-6-hepten-3-ol)

Structure for HMDB0030146 ((3xi,6E)-1,7-Diphenyl-6-hepten-3-ol)

3D Structure for HMDB0030146 ((3xi,6E)-1,7-Diphenyl-6-hepten-3-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra