Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:42:53 UTC

Update Date

2022-03-07 02:54:57 UTC

HMDB ID

HMDB0036558

Secondary Accession Numbers

HMDB36558

Metabolite Identification

Common Name

(S)-Verimol F

Description

(S)-Verimol F belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups (S)-Verimol F has been detected, but not quantified in, fruits. This could make (S)-verimol F a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S)-Verimol F.

Structure

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

HMDB0036558
     RDKit          3D
(S)-Verimol F
 40 41  0  0  0  0  0  0  0  0999 V2000
    5.2648    1.9042   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971    2.2682   -0.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4950    1.4721   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843    1.7528    0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123    0.9693    1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2836   -0.1255    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1110   -0.9246    0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375   -0.4927    0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147   -1.0117   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972   -0.5664   -1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5316    0.4275   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7280    0.8646   -1.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4460    1.8712   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630    0.9531    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8809    0.4937    0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293   -2.3744    0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186   -3.2681    1.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911   -2.6531    1.7335 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174   -0.3749   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0949    0.4011   -0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0933    2.5820   -1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4808    1.9162   -2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5802    0.8497   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0688    2.5908    1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450    1.1869    2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -0.7497    2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151   -1.7869   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455   -1.0025   -2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8084    2.7267   -0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2537    2.2721   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9804    1.4054    0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6099    1.7224    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5288    0.9172    1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036   -2.6713   -0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073   -2.6293    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715   -4.0737    0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320   -3.7658    2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206   -2.0333    2.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187   -1.2239   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659    0.1807   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
  7 16  1  0
 16 17  1  0
 16 18  1  0
  6 19  1  0
 19 20  2  0
 20  3  1  0
 15  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
M  END


  Mrv0541 05061309122D          

 20 21  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    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
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    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
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  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
 12  1  1  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 12  1  0  0  0  0
 19  2  1  0  0  0  0
 19 15  1  0  0  0  0
 20  3  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036558

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C(C(C)O)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O3/c1-12(18)17(13-4-8-15(19-2)9-5-13)14-6-10-16(20-3)11-7-14/h4-12,17-18H,1-3H3

> <INCHI_KEY>
NHUSVJTYMHDUAP-UHFFFAOYSA-N

> <FORMULA>
C17H20O3

> <MOLECULAR_WEIGHT>
272.3389

> <EXACT_MASS>
272.141244506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.352463323606607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1-bis(4-methoxyphenyl)propan-2-ol

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.0945665459999994

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.11709037618747

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7475846694556

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
79.54070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1-bis(4-methoxyphenyl)propan-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036558
     RDKit          3D
(S)-Verimol F
 40 41  0  0  0  0  0  0  0  0999 V2000
    5.2648    1.9042   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971    2.2682   -0.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4950    1.4721   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843    1.7528    0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123    0.9693    1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2836   -0.1255    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1110   -0.9246    0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375   -0.4927    0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147   -1.0117   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972   -0.5664   -1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5316    0.4275   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7280    0.8646   -1.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4460    1.8712   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630    0.9531    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8809    0.4937    0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293   -2.3744    0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186   -3.2681    1.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911   -2.6531    1.7335 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174   -0.3749   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0949    0.4011   -0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0933    2.5820   -1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4808    1.9162   -2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5802    0.8497   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0688    2.5908    1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450    1.1869    2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -0.7497    2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151   -1.7869   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455   -1.0025   -2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8084    2.7267   -0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2537    2.2721   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9804    1.4054    0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6099    1.7224    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5288    0.9172    1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036   -2.6713   -0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073   -2.6293    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715   -4.0737    0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320   -3.7658    2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206   -2.0333    2.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187   -1.2239   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659    0.1807   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
  7 16  1  0
 16 17  1  0
 16 18  1  0
  6 19  1  0
 19 20  2  0
 20  3  1  0
 15  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  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      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4    8   13                                                       
CONECT    5    9   13                                                       
CONECT    6   10   14                                                       
CONECT    7   11   14                                                       
CONECT    8    4   15                                                       
CONECT    9    5   15                                                       
CONECT   10    6   16                                                       
CONECT   11    7   16                                                       
CONECT   12    1   17   18                                                  
CONECT   13    4    5   17                                                  
CONECT   14    6    7   17                                                  
CONECT   15    8    9   19                                                  
CONECT   16   10   11   20                                                  
CONECT   17   12   13   14                                                  
CONECT   18   12                                                            
CONECT   19    2   15                                                       
CONECT   20    3   16                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0036558
HETATM    1  C1  UNL     1       5.265   1.904  -1.749  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.597   2.268  -0.558  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.495   1.472  -0.189  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.784   1.753   0.957  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.712   0.969   1.305  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.284  -0.126   0.550  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.111  -0.925   0.991  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.137  -0.493   0.343  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.615  -1.012  -0.844  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.797  -0.566  -1.409  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.532   0.427  -0.777  1.00  0.00           C  
HETATM   12  O2  UNL     1      -4.728   0.865  -1.367  1.00  0.00           O  
HETATM   13  C11 UNL     1      -5.446   1.871  -0.701  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.063   0.953   0.410  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.881   0.494   0.955  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.429  -2.374   0.841  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.719  -3.268   1.272  1.00  0.00           C  
HETATM   18  O3  UNL     1       1.491  -2.653   1.733  1.00  0.00           O  
HETATM   19  C16 UNL     1       2.017  -0.375  -0.587  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.095   0.401  -0.950  1.00  0.00           C  
HETATM   21  H1  UNL     1       6.093   2.582  -1.990  1.00  0.00           H  
HETATM   22  H2  UNL     1       4.481   1.916  -2.560  1.00  0.00           H  
HETATM   23  H3  UNL     1       5.580   0.850  -1.646  1.00  0.00           H  
HETATM   24  H4  UNL     1       3.069   2.591   1.585  1.00  0.00           H  
HETATM   25  H5  UNL     1       1.145   1.187   2.212  1.00  0.00           H  
HETATM   26  H6  UNL     1       0.013  -0.750   2.107  1.00  0.00           H  
HETATM   27  H7  UNL     1      -1.015  -1.787  -1.310  1.00  0.00           H  
HETATM   28  H8  UNL     1      -3.146  -1.002  -2.353  1.00  0.00           H  
HETATM   29  H9  UNL     1      -4.808   2.727  -0.399  1.00  0.00           H  
HETATM   30  H10 UNL     1      -6.254   2.272  -1.378  1.00  0.00           H  
HETATM   31  H11 UNL     1      -5.980   1.405   0.155  1.00  0.00           H  
HETATM   32  H12 UNL     1      -3.610   1.722   0.920  1.00  0.00           H  
HETATM   33  H13 UNL     1      -1.529   0.917   1.886  1.00  0.00           H  
HETATM   34  H14 UNL     1       0.804  -2.671  -0.155  1.00  0.00           H  
HETATM   35  H15 UNL     1      -1.607  -2.629   1.403  1.00  0.00           H  
HETATM   36  H16 UNL     1      -0.872  -4.074   0.522  1.00  0.00           H  
HETATM   37  H17 UNL     1      -0.532  -3.766   2.242  1.00  0.00           H  
HETATM   38  H18 UNL     1       1.421  -2.033   2.516  1.00  0.00           H  
HETATM   39  H19 UNL     1       1.719  -1.224  -1.216  1.00  0.00           H  
HETATM   40  H20 UNL     1       3.666   0.181  -1.865  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   24
CONECT    5    6    6   25
CONECT    6    7   19
CONECT    7    8   16   26
CONECT    8    9    9   15
CONECT    9   10   27
CONECT   10   11   11   28
CONECT   11   12   14
CONECT   12   13
CONECT   13   29   30   31
CONECT   14   15   15   32
CONECT   15   33
CONECT   16   17   18   34
CONECT   17   35   36   37
CONECT   18   38
CONECT   19   20   20   39
CONECT   20   40
END

HMDB0036558
     RDKit          3D
(S)-Verimol F
 40 41  0  0  0  0  0  0  0  0999 V2000
    5.2648    1.9042   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971    2.2682   -0.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4950    1.4721   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843    1.7528    0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123    0.9693    1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2836   -0.1255    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1110   -0.9246    0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375   -0.4927    0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147   -1.0117   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972   -0.5664   -1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5316    0.4275   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7280    0.8646   -1.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4460    1.8712   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630    0.9531    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8809    0.4937    0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293   -2.3744    0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186   -3.2681    1.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911   -2.6531    1.7335 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174   -0.3749   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0949    0.4011   -0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0933    2.5820   -1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4808    1.9162   -2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5802    0.8497   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0688    2.5908    1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450    1.1869    2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -0.7497    2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151   -1.7869   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455   -1.0025   -2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8084    2.7267   -0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2537    2.2721   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9804    1.4054    0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6099    1.7224    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5288    0.9172    1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036   -2.6713   -0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073   -2.6293    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715   -4.0737    0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320   -3.7658    2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206   -2.0333    2.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187   -1.2239   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659    0.1807   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
  7 16  1  0
 16 17  1  0
 16 18  1  0
  6 19  1  0
 19 20  2  0
 20  3  1  0
 15  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₂₀O₃

Average Molecular Weight

272.3389

Monoisotopic Molecular Weight

272.141244506

IUPAC Name

1,1-bis(4-methoxyphenyl)propan-2-ol

Traditional Name

1,1-bis(4-methoxyphenyl)propan-2-ol

CAS Registry Number

212516-39-7

SMILES

COC1=CC=C(C=C1)C(C(C)O)C1=CC=C(OC)C=C1

InChI Identifier

InChI=1S/C17H20O3/c1-12(18)17(13-4-8-15(19-2)9-5-13)14-6-10-16(20-3)11-7-14/h4-12,17-18H,1-3H3

InChI Key

NHUSVJTYMHDUAP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Phenylpropane
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Alkyl aryl ether
Secondary alcohol
Ether
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: HMDB0036558)

Cellular substructure

Membrane (HMDB: HMDB0036558)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036558)

Source

Exogenous

Food

Food (HMDB: HMDB0036558)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0036558)

Not Available

Nutrient (HMDB: HMDB0036558)

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	0.039 g/L	ALOGPS
logP	3.63	ALOGPS
logP	3.09	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	15.12	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	79.54 m³·mol⁻¹	ChemAxon
Polarizability	30.35 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]+	166.711	31661259
DarkChem	[M-H]-	169.274	31661259
DeepCCS	[M+H]+	170.2	30932474
DeepCCS	[M-H]-	167.842	30932474
DeepCCS	[M-2H]-	200.728	30932474
DeepCCS	[M+Na]+	176.293	30932474
AllCCS	[M+H]+	166.2	32859911
AllCCS	[M+H-H2O]+	162.5	32859911
AllCCS	[M+NH4]+	169.7	32859911
AllCCS	[M+Na]+	170.7	32859911
AllCCS	[M-H]-	170.4	32859911
AllCCS	[M+Na-2H]-	170.4	32859911
AllCCS	[M+HCOO]-	170.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-Verimol F	COC1=CC=C(C=C1)C(C(C)O)C1=CC=C(OC)C=C1	3194.6	Standard polar	33892256
(S)-Verimol F	COC1=CC=C(C=C1)C(C(C)O)C1=CC=C(OC)C=C1	2226.7	Standard non polar	33892256
(S)-Verimol F	COC1=CC=C(C=C1)C(C(C)O)C1=CC=C(OC)C=C1	2265.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-Verimol F,1TMS,isomer #1	COC1=CC=C(C(C2=CC=C(OC)C=C2)C(C)O[Si](C)(C)C)C=C1	2168.2	Semi standard non polar	33892256
(S)-Verimol F,1TBDMS,isomer #1	COC1=CC=C(C(C2=CC=C(OC)C=C2)C(C)O[Si](C)(C)C(C)(C)C)C=C1	2418.0	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 - (S)-Verimol F GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-2390000000-446d63db04f2bead4de8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Verimol F GC-MS (1 TMS) - 70eV, Positive	splash10-004i-9483000000-e818ef1a7dafa117d650	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Verimol F 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 - (S)-Verimol F 10V, Positive-QTOF	splash10-0ab9-0090000000-df8de5158c44b2dcf8f0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Verimol F 20V, Positive-QTOF	splash10-0ab9-0090000000-e5c6f3e38232a3d2c025	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Verimol F 40V, Positive-QTOF	splash10-0a6r-0390000000-01e64807b95e021593cd	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Verimol F 10V, Negative-QTOF	splash10-00di-0090000000-ce10a1a6f116ce09b906	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Verimol F 20V, Negative-QTOF	splash10-00fr-0090000000-fcae653c0f1402a57814	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Verimol F 40V, Negative-QTOF	splash10-08i0-0390000000-7b2f8b38fc56b8f01d54	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Verimol F 10V, Negative-QTOF	splash10-00di-0090000000-12e0c3d98d06dcd93075	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Verimol F 20V, Negative-QTOF	splash10-0006-8590000000-803448753ae23020f2cc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Verimol F 40V, Negative-QTOF	splash10-075d-2950000000-e02d58a1aa4e17231abf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Verimol F 10V, Positive-QTOF	splash10-0ab9-0290000000-8594f3de613623bfb344	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Verimol F 20V, Positive-QTOF	splash10-0002-0930000000-2448c1e74857cf537d2d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Verimol F 40V, Positive-QTOF	splash10-05i1-0970000000-a195177dcd610542f581	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

FDB015461

KNApSAcK ID

Not Available

Chemspider ID

10276086

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21668703

PDB ID

Not Available

ChEBI ID

174591

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 (S)-Verimol F (HMDB0036558)

MOL for HMDB0036558 ((S)-Verimol F)

3D MOL for HMDB0036558 ((S)-Verimol F)

3D SDF for HMDB0036558 ((S)-Verimol F)

3D-SDF for HMDB0036558 ((S)-Verimol F)

PDB for HMDB0036558 ((S)-Verimol F)

3D PDB for HMDB0036558 ((S)-Verimol F)

SMILES for HMDB0036558 ((S)-Verimol F)

INCHI for HMDB0036558 ((S)-Verimol F)

Structure for HMDB0036558 ((S)-Verimol F)

3D Structure for HMDB0036558 ((S)-Verimol F)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra