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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:00:26 UTC

Update Date

2022-03-07 02:53:39 UTC

HMDB ID

HMDB0033293

Secondary Accession Numbers

HMDB33293

Metabolite Identification

Common Name

5-Methoxy-1,7-diphenyl-3-heptanone

Description

5-Methoxy-1,7-diphenyl-3-heptanone 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. 5-Methoxy-1,7-diphenyl-3-heptanone has been detected, but not quantified in, herbs and spices. This could make 5-methoxy-1,7-diphenyl-3-heptanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Methoxy-1,7-diphenyl-3-heptanone.

Structure

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

HMDB0033293
     RDKit          3D
5-Methoxy-1,7-diphenyl-3-heptanone
 46 47  0  0  0  0  0  0  0  0999 V2000
   -1.1671   -3.6564   -1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9250   -2.3158   -1.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320   -1.6250   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292   -0.8185   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6743   -0.0875    1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590    0.6929    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9841    1.9951    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1848    2.7115    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3703    2.1330    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3502    0.8309    1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1470    0.1160    1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071   -0.7353    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315   -1.3940    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227   -2.5886    0.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613   -0.5515    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226   -0.3486   -0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296    0.4831   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721    1.8531   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3719    2.6645   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5900    2.0738   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7478    0.6959   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6528   -0.0983   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371   -4.0470   -2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238   -4.1722   -0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509   -3.9051   -1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450   -2.3555    0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575   -0.1037   -1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454   -1.5215   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689   -0.7956    1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799    0.6793    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0679    2.4705    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2220    3.7372    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3223    2.6710    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2935    0.3876    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1623   -0.8920    1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646   -0.0657    1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247   -0.0069   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058    0.4186    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -1.1867    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054    0.1389   -1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339   -1.3124   -1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3299    2.3413   -0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2739    3.7487   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4526    2.6908    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7118    0.2350    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100   -1.1851   -0.2614 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  3 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 11  6  1  0
 22 17  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
M  END


  Mrv0541 05061307022D          

 22 23  0  0  0  0            999 V2000
    6.4302    6.1875    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
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    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
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17  8  2  0  0  0  0
 17  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 19  2  0  0  0  0
 22  1  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033293

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(CCC1=CC=CC=C1)CC(=O)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O2/c1-22-20(15-13-18-10-6-3-7-11-18)16-19(21)14-12-17-8-4-2-5-9-17/h2-11,20H,12-16H2,1H3

> <INCHI_KEY>
PVYORFBABSDDNC-UHFFFAOYSA-N

> <FORMULA>
C20H24O2

> <MOLECULAR_WEIGHT>
296.4034

> <EXACT_MASS>
296.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.69402710278559

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methoxy-1,7-diphenylheptan-3-one

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
4.965549544333332

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.74767016475477

> <JCHEM_PKA_STRONGEST_BASIC>
-4.125513614365953

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
90.3093

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methoxy-1,7-diphenylheptan-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0033293
     RDKit          3D
5-Methoxy-1,7-diphenyl-3-heptanone
 46 47  0  0  0  0  0  0  0  0999 V2000
   -1.1671   -3.6564   -1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9250   -2.3158   -1.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320   -1.6250   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292   -0.8185   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6743   -0.0875    1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590    0.6929    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9841    1.9951    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1848    2.7115    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3703    2.1330    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3502    0.8309    1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1470    0.1160    1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071   -0.7353    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315   -1.3940    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227   -2.5886    0.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613   -0.5515    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226   -0.3486   -0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296    0.4831   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721    1.8531   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3719    2.6645   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5900    2.0738   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7478    0.6959   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6528   -0.0983   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371   -4.0470   -2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238   -4.1722   -0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509   -3.9051   -1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450   -2.3555    0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575   -0.1037   -1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454   -1.5215   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689   -0.7956    1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799    0.6793    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0679    2.4705    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2220    3.7372    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3223    2.6710    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2935    0.3876    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1623   -0.8920    1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646   -0.0657    1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247   -0.0069   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058    0.4186    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -1.1867    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054    0.1389   -1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339   -1.3124   -1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3299    2.3413   -0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2739    3.7487   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4526    2.6908    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7118    0.2350    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100   -1.1851   -0.2614 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  3 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 11  6  1  0
 22 17  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  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      12.003  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.005   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672   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       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.669  10.780   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      13.337  10.780   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2    4    5                                                       
CONECT    3    6    7                                                       
CONECT    4    2    8                                                       
CONECT    5    2    9                                                       
CONECT    6    3   10                                                       
CONECT    7    3   11                                                       
CONECT    8    4   17                                                       
CONECT    9    5   17                                                       
CONECT   10    6   18                                                       
CONECT   11    7   18                                                       
CONECT   12   14   17                                                       
CONECT   13   15   18                                                       
CONECT   14   12   19                                                       
CONECT   15   13   20                                                       
CONECT   16   19   20                                                       
CONECT   17    8    9   12                                                  
CONECT   18   10   11   13                                                  
CONECT   19   14   16   21                                                  
CONECT   20   15   16   22                                                  
CONECT   21   19                                                            
CONECT   22    1   20                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0033293
HETATM    1  C1  UNL     1      -1.167  -3.656  -1.281  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.925  -2.316  -1.324  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.132  -1.625  -0.124  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.429  -0.819  -0.253  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.674  -0.087   1.033  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.959   0.693   0.965  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.984   1.995   0.520  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.185   2.712   0.461  1.00  0.00           C  
HETATM    9  C8  UNL     1      -6.370   2.133   0.846  1.00  0.00           C  
HETATM   10  C9  UNL     1      -6.350   0.831   1.292  1.00  0.00           C  
HETATM   11  C10 UNL     1      -5.147   0.116   1.350  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.007  -0.735   0.141  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.331  -1.394   0.261  1.00  0.00           C  
HETATM   14  O2  UNL     1       1.423  -2.589   0.160  1.00  0.00           O  
HETATM   15  C13 UNL     1       2.561  -0.552   0.510  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.223  -0.349  -0.835  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.430   0.483  -0.585  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.272   1.853  -0.651  1.00  0.00           C  
HETATM   19  C17 UNL     1       5.372   2.664  -0.422  1.00  0.00           C  
HETATM   20  C18 UNL     1       6.590   2.074  -0.136  1.00  0.00           C  
HETATM   21  C19 UNL     1       6.748   0.696  -0.070  1.00  0.00           C  
HETATM   22  C20 UNL     1       5.653  -0.098  -0.298  1.00  0.00           C  
HETATM   23  H1  UNL     1      -0.937  -4.047  -2.319  1.00  0.00           H  
HETATM   24  H2  UNL     1      -0.524  -4.172  -0.588  1.00  0.00           H  
HETATM   25  H3  UNL     1      -2.251  -3.905  -1.158  1.00  0.00           H  
HETATM   26  H4  UNL     1      -1.345  -2.356   0.662  1.00  0.00           H  
HETATM   27  H5  UNL     1      -2.358  -0.104  -1.099  1.00  0.00           H  
HETATM   28  H6  UNL     1      -3.245  -1.522  -0.467  1.00  0.00           H  
HETATM   29  H7  UNL     1      -2.669  -0.796   1.885  1.00  0.00           H  
HETATM   30  H8  UNL     1      -1.880   0.679   1.273  1.00  0.00           H  
HETATM   31  H9  UNL     1      -3.068   2.471   0.213  1.00  0.00           H  
HETATM   32  H10 UNL     1      -5.222   3.737   0.112  1.00  0.00           H  
HETATM   33  H11 UNL     1      -7.322   2.671   0.812  1.00  0.00           H  
HETATM   34  H12 UNL     1      -7.293   0.388   1.593  1.00  0.00           H  
HETATM   35  H13 UNL     1      -5.162  -0.892   1.700  1.00  0.00           H  
HETATM   36  H14 UNL     1      -0.165  -0.066   1.027  1.00  0.00           H  
HETATM   37  H15 UNL     1       0.125  -0.007  -0.709  1.00  0.00           H  
HETATM   38  H16 UNL     1       2.306   0.419   0.956  1.00  0.00           H  
HETATM   39  H17 UNL     1       3.207  -1.187   1.166  1.00  0.00           H  
HETATM   40  H18 UNL     1       2.505   0.139  -1.523  1.00  0.00           H  
HETATM   41  H19 UNL     1       3.534  -1.312  -1.278  1.00  0.00           H  
HETATM   42  H20 UNL     1       3.330   2.341  -0.872  1.00  0.00           H  
HETATM   43  H21 UNL     1       5.274   3.749  -0.469  1.00  0.00           H  
HETATM   44  H22 UNL     1       7.453   2.691   0.045  1.00  0.00           H  
HETATM   45  H23 UNL     1       7.712   0.235   0.156  1.00  0.00           H  
HETATM   46  H24 UNL     1       5.710  -1.185  -0.261  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4   12   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7    7   11
CONECT    7    8   31
CONECT    8    9    9   32
CONECT    9   10   33
CONECT   10   11   11   34
CONECT   11   35
CONECT   12   13   36   37
CONECT   13   14   14   15
CONECT   15   16   38   39
CONECT   16   17   40   41
CONECT   17   18   18   22
CONECT   18   19   42
CONECT   19   20   20   43
CONECT   20   21   44
CONECT   21   22   22   45
CONECT   22   46
END

HMDB0033293
     RDKit          3D
5-Methoxy-1,7-diphenyl-3-heptanone
 46 47  0  0  0  0  0  0  0  0999 V2000
   -1.1671   -3.6564   -1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9250   -2.3158   -1.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320   -1.6250   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292   -0.8185   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6743   -0.0875    1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590    0.6929    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9841    1.9951    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1848    2.7115    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3703    2.1330    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3502    0.8309    1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1470    0.1160    1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071   -0.7353    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315   -1.3940    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227   -2.5886    0.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613   -0.5515    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226   -0.3486   -0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296    0.4831   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721    1.8531   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3719    2.6645   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5900    2.0738   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7478    0.6959   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6528   -0.0983   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371   -4.0470   -2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238   -4.1722   -0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509   -3.9051   -1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450   -2.3555    0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575   -0.1037   -1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454   -1.5215   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689   -0.7956    1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799    0.6793    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0679    2.4705    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2220    3.7372    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3223    2.6710    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2935    0.3876    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1623   -0.8920    1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646   -0.0657    1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247   -0.0069   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058    0.4186    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -1.1867    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054    0.1389   -1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339   -1.3124   -1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3299    2.3413   -0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2739    3.7487   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4526    2.6908    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7118    0.2350    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100   -1.1851   -0.2614 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  3 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 11  6  1  0
 22 17  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₂

Average Molecular Weight

296.4034

Monoisotopic Molecular Weight

296.177630012

IUPAC Name

5-methoxy-1,7-diphenylheptan-3-one

Traditional Name

5-methoxy-1,7-diphenylheptan-3-one

CAS Registry Number

100667-54-7

SMILES

COC(CCC1=CC=CC=C1)CC(=O)CCC1=CC=CC=C1

InChI Identifier

InChI=1S/C20H24O2/c1-22-20(15-13-18-10-6-3-7-11-18)16-19(21)14-12-17-8-4-2-5-9-17/h2-11,20H,12-16H2,1H3

InChI Key

PVYORFBABSDDNC-UHFFFAOYSA-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
Benzenoid
Monocyclic benzene moiety
Ketone
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033293)

Cellular substructure

Membrane (HMDB: HMDB0033293)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033293)

Source

Exogenous

Food

Food (HMDB: HMDB0033293)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0033293)

Not Available

Nutrient (HMDB: HMDB0033293)

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	2.71 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00048 g/L	ALOGPS
logP	4.26	ALOGPS
logP	4.97	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	18.75	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	90.31 m³·mol⁻¹	ChemAxon
Polarizability	34.69 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	172.923	31661259
DarkChem	[M-H]-	171.348	31661259
DeepCCS	[M+H]+	171.768	30932474
DeepCCS	[M-H]-	169.41	30932474
DeepCCS	[M-2H]-	202.297	30932474
DeepCCS	[M+Na]+	177.862	30932474
AllCCS	[M+H]+	176.6	32859911
AllCCS	[M+H-H2O]+	172.9	32859911
AllCCS	[M+NH4]+	180.0	32859911
AllCCS	[M+Na]+	181.0	32859911
AllCCS	[M-H]-	179.2	32859911
AllCCS	[M+Na-2H]-	179.6	32859911
AllCCS	[M+HCOO]-	180.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Methoxy-1,7-diphenyl-3-heptanone	COC(CCC1=CC=CC=C1)CC(=O)CCC1=CC=CC=C1	3216.0	Standard polar	33892256
5-Methoxy-1,7-diphenyl-3-heptanone	COC(CCC1=CC=CC=C1)CC(=O)CCC1=CC=CC=C1	2219.5	Standard non polar	33892256
5-Methoxy-1,7-diphenyl-3-heptanone	COC(CCC1=CC=CC=C1)CC(=O)CCC1=CC=CC=C1	2383.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Methoxy-1,7-diphenyl-3-heptanone,1TMS,isomer #1	COC(CCC1=CC=CC=C1)CC(=CCC1=CC=CC=C1)O[Si](C)(C)C	2481.8	Semi standard non polar	33892256
5-Methoxy-1,7-diphenyl-3-heptanone,1TMS,isomer #1	COC(CCC1=CC=CC=C1)CC(=CCC1=CC=CC=C1)O[Si](C)(C)C	2402.5	Standard non polar	33892256
5-Methoxy-1,7-diphenyl-3-heptanone,1TMS,isomer #2	COC(C=C(CCC1=CC=CC=C1)O[Si](C)(C)C)CCC1=CC=CC=C1	2455.0	Semi standard non polar	33892256
5-Methoxy-1,7-diphenyl-3-heptanone,1TMS,isomer #2	COC(C=C(CCC1=CC=CC=C1)O[Si](C)(C)C)CCC1=CC=CC=C1	2321.0	Standard non polar	33892256
5-Methoxy-1,7-diphenyl-3-heptanone,1TBDMS,isomer #1	COC(CCC1=CC=CC=C1)CC(=CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	2722.4	Semi standard non polar	33892256
5-Methoxy-1,7-diphenyl-3-heptanone,1TBDMS,isomer #1	COC(CCC1=CC=CC=C1)CC(=CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	2642.8	Standard non polar	33892256
5-Methoxy-1,7-diphenyl-3-heptanone,1TBDMS,isomer #2	COC(C=C(CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C)CCC1=CC=CC=C1	2706.4	Semi standard non polar	33892256
5-Methoxy-1,7-diphenyl-3-heptanone,1TBDMS,isomer #2	COC(C=C(CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C)CCC1=CC=CC=C1	2546.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methoxy-1,7-diphenyl-3-heptanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-000x-3910000000-b1574ce96e09af47d469	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methoxy-1,7-diphenyl-3-heptanone 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 - 5-Methoxy-1,7-diphenyl-3-heptanone 10V, Positive-QTOF	splash10-0002-0390000000-9a5ff4db3eb5cc91bfb6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-1,7-diphenyl-3-heptanone 20V, Positive-QTOF	splash10-001m-2920000000-93bb698ed0cc6cf7ee80	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-1,7-diphenyl-3-heptanone 40V, Positive-QTOF	splash10-0006-6900000000-280ec4504d261f5b28e7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-1,7-diphenyl-3-heptanone 10V, Negative-QTOF	splash10-0002-0290000000-7c3c41a3f7286ba2c8d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-1,7-diphenyl-3-heptanone 20V, Negative-QTOF	splash10-0002-1950000000-dd8ff20648c225485f19	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-1,7-diphenyl-3-heptanone 40V, Negative-QTOF	splash10-052b-4900000000-bf51595640fb9c792bdb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-1,7-diphenyl-3-heptanone 10V, Negative-QTOF	splash10-0002-0190000000-2693ef083f95105b8497	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-1,7-diphenyl-3-heptanone 20V, Negative-QTOF	splash10-06rw-2960000000-93709699df6bf77c411e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-1,7-diphenyl-3-heptanone 40V, Negative-QTOF	splash10-004l-5910000000-65d37720736581e65dce	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-1,7-diphenyl-3-heptanone 10V, Positive-QTOF	splash10-00kb-0390000000-3d919d35ff3d794c305e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-1,7-diphenyl-3-heptanone 20V, Positive-QTOF	splash10-0a4l-2920000000-b9d385dfd116eac3ebb7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-1,7-diphenyl-3-heptanone 40V, Positive-QTOF	splash10-0536-4900000000-4f5b100f628b97d5b5f9	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

FDB011317

KNApSAcK ID

C00050728

Chemspider ID

4477729

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5319430

PDB ID

Not Available

ChEBI ID

174142

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1834531

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 5-Methoxy-1,7-diphenyl-3-heptanone (HMDB0033293)

MOL for HMDB0033293 (5-Methoxy-1,7-diphenyl-3-heptanone)

3D MOL for HMDB0033293 (5-Methoxy-1,7-diphenyl-3-heptanone)

3D SDF for HMDB0033293 (5-Methoxy-1,7-diphenyl-3-heptanone)

3D-SDF for HMDB0033293 (5-Methoxy-1,7-diphenyl-3-heptanone)

PDB for HMDB0033293 (5-Methoxy-1,7-diphenyl-3-heptanone)

3D PDB for HMDB0033293 (5-Methoxy-1,7-diphenyl-3-heptanone)

SMILES for HMDB0033293 (5-Methoxy-1,7-diphenyl-3-heptanone)

INCHI for HMDB0033293 (5-Methoxy-1,7-diphenyl-3-heptanone)

Structure for HMDB0033293 (5-Methoxy-1,7-diphenyl-3-heptanone)

3D Structure for HMDB0033293 (5-Methoxy-1,7-diphenyl-3-heptanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra