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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:00:54 UTC

Update Date

2023-02-21 17:24:35 UTC

HMDB ID

HMDB0035071

Secondary Accession Numbers

HMDB35071

Metabolite Identification

Common Name

Verimol I

Description

Verimol I belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Verimol I has been detected, but not quantified in, fruits. This could make verimol I a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Verimol I.

Structure

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

HMDB0035071
     RDKit          3D
Verimol I
 29 29  0  0  0  0  0  0  0  0999 V2000
    5.6719    0.3822   -0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6347   -0.2323   -1.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3261   -0.1292   -1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992   -0.7249   -1.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926   -0.6371   -1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6314    0.0609   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618    0.1117    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1806    0.7475    1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501    0.7603    1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066    0.0164    0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6900   -0.1637    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4306   -0.9317   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2991    0.3711    1.6533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599    0.6545    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9883    0.5612    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6625    1.4606   -1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5928    0.2825    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6361   -0.0442   -1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607   -1.2657   -2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888   -1.1130   -1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4971   -0.3960   -0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4639    1.2478    1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955    0.3649    2.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9667    1.8236    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7514   -1.9283    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3563   -0.3338   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8857   -1.0370   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    1.2125    1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416    1.0550    0.7020 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  6 14  1  0
 14 15  2  0
 15  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 14 28  1  0
 15 29  1  0
M  END


  Mrv0541 05061308132D          

 15 15  0  0  0  0            999 V2000
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  1  1  0  0  0  0
 11  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14  2  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035071

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(\C=C\COC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O3/c1-10(13)15-9-3-4-11-5-7-12(14-2)8-6-11/h3-8H,9H2,1-2H3/b4-3+

> <INCHI_KEY>
XQNPFRPIWBMLRN-ONEGZZNKSA-N

> <FORMULA>
C12H14O3

> <MOLECULAR_WEIGHT>
206.2378

> <EXACT_MASS>
206.094294314

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.821820987754933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl acetate

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.0992658666666664

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.819956770225909

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
58.807200000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0035071
     RDKit          3D
Verimol I
 29 29  0  0  0  0  0  0  0  0999 V2000
    5.6719    0.3822   -0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6347   -0.2323   -1.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3261   -0.1292   -1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992   -0.7249   -1.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926   -0.6371   -1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6314    0.0609   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618    0.1117    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1806    0.7475    1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501    0.7603    1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066    0.0164    0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6900   -0.1637    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4306   -0.9317   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2991    0.3711    1.6533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599    0.6545    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9883    0.5612    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6625    1.4606   -1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5928    0.2825    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6361   -0.0442   -1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607   -1.2657   -2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888   -1.1130   -1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4971   -0.3960   -0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4639    1.2478    1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955    0.3649    2.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9667    1.8236    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7514   -1.9283    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3563   -0.3338   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8857   -1.0370   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    1.2125    1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416    1.0550    0.7020 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  6 14  1  0
 14 15  2  0
 15  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 14 28  1  0
 15 29  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      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   14                                                            
CONECT    3    4    9                                                       
CONECT    4    3   11                                                       
CONECT    5    7   11                                                       
CONECT    6    8   11                                                       
CONECT    7    5   12                                                       
CONECT    8    6   12                                                       
CONECT    9    3   15                                                       
CONECT   10    1   13   15                                                  
CONECT   11    4    5    6                                                  
CONECT   12    7    8   14                                                  
CONECT   13   10                                                            
CONECT   14    2   12                                                       
CONECT   15    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0035071
HETATM    1  C1  UNL     1       5.672   0.382  -0.767  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.635  -0.232  -1.486  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.326  -0.129  -1.036  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.299  -0.725  -1.729  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.993  -0.637  -1.303  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.631   0.061  -0.144  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.762   0.112   0.244  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.181   0.748   1.320  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.650   0.760   1.667  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.307   0.016   0.662  1.00  0.00           O  
HETATM   11  C9  UNL     1      -4.690  -0.164   0.691  1.00  0.00           C  
HETATM   12  C10 UNL     1      -5.431  -0.932  -0.332  1.00  0.00           C  
HETATM   13  O3  UNL     1      -5.299   0.371   1.653  1.00  0.00           O  
HETATM   14  C11 UNL     1       1.660   0.655   0.545  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.988   0.561   0.106  1.00  0.00           C  
HETATM   16  H1  UNL     1       5.662   1.461  -1.013  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.593   0.282   0.318  1.00  0.00           H  
HETATM   18  H3  UNL     1       6.636  -0.044  -1.123  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.561  -1.266  -2.623  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.189  -1.113  -1.860  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.497  -0.396  -0.377  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.464   1.248   1.935  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.795   0.365   2.678  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.967   1.824   1.671  1.00  0.00           H  
HETATM   25  H10 UNL     1      -5.751  -1.928   0.004  1.00  0.00           H  
HETATM   26  H11 UNL     1      -6.356  -0.334  -0.582  1.00  0.00           H  
HETATM   27  H12 UNL     1      -4.886  -1.037  -1.277  1.00  0.00           H  
HETATM   28  H13 UNL     1       1.449   1.212   1.455  1.00  0.00           H  
HETATM   29  H14 UNL     1       3.742   1.055   0.702  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4   15
CONECT    4    5   19
CONECT    5    6    6   20
CONECT    6    7   14
CONECT    7    8    8   21
CONECT    8    9   22
CONECT    9   10   23   24
CONECT   10   11
CONECT   11   12   13   13
CONECT   12   25   26   27
CONECT   14   15   15   28
CONECT   15   29
END

HMDB0035071
     RDKit          3D
Verimol I
 29 29  0  0  0  0  0  0  0  0999 V2000
    5.6719    0.3822   -0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6347   -0.2323   -1.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3261   -0.1292   -1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992   -0.7249   -1.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926   -0.6371   -1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6314    0.0609   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618    0.1117    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1806    0.7475    1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501    0.7603    1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066    0.0164    0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6900   -0.1637    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4306   -0.9317   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2991    0.3711    1.6533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599    0.6545    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9883    0.5612    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6625    1.4606   -1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5928    0.2825    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6361   -0.0442   -1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607   -1.2657   -2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888   -1.1130   -1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4971   -0.3960   -0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4639    1.2478    1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955    0.3649    2.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9667    1.8236    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7514   -1.9283    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3563   -0.3338   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8857   -1.0370   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    1.2125    1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416    1.0550    0.7020 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  6 14  1  0
 14 15  2  0
 15  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 14 28  1  0
 15 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2E)-3-(4-Methoxyphenyl)prop-2-en-1-yl acetic acid	HMDB

Chemical Formula

C₁₂H₁₄O₃

Average Molecular Weight

206.2378

Monoisotopic Molecular Weight

206.094294314

IUPAC Name

(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl acetate

Traditional Name

(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl acetate

CAS Registry Number

53484-54-1

SMILES

COC1=CC=C(\C=C\COC(C)=O)C=C1

InChI Identifier

InChI=1S/C12H14O3/c1-10(13)15-9-3-4-11-5-7-12(14-2)8-6-11/h3-8H,9H2,1-2H3/b4-3+

InChI Key

XQNPFRPIWBMLRN-ONEGZZNKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Methoxybenzene
Styrene
Alkyl aryl ether
Monocyclic benzene moiety
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

methoxybenzene (CHEBI:86917 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0035071)
Cell membrane (HMDB: HMDB0035071)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035071)

Source

Exogenous

Exogenous (HMDB: HMDB0035071)

Food

Food (HMDB: HMDB0035071)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0035071)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035071)

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	0.062 g/L	ALOGPS
logP	2.98	ALOGPS
logP	2.1	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	58.81 m³·mol⁻¹	ChemAxon
Polarizability	22.82 Å³	ChemAxon
Number of Rings	1	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]+	149.937	31661259
DarkChem	[M-H]-	150.533	31661259
DeepCCS	[M+H]+	150.015	30932474
DeepCCS	[M-H]-	147.657	30932474
DeepCCS	[M-2H]-	181.565	30932474
DeepCCS	[M+Na]+	156.358	30932474
AllCCS	[M+H]+	145.9	32859911
AllCCS	[M+H-H2O]+	141.9	32859911
AllCCS	[M+NH4]+	149.7	32859911
AllCCS	[M+Na]+	150.8	32859911
AllCCS	[M-H]-	149.6	32859911
AllCCS	[M+Na-2H]-	150.1	32859911
AllCCS	[M+HCOO]-	150.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.16 minutes	32390414
Predicted by Siyang on May 30, 2022	14.9302 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.25 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2353.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	453.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	186.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	277.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	183.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	611.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	675.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	100.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1378.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	490.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1349.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	401.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	449.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	420.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	388.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	11.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Verimol I	COC1=CC=C(\C=C\COC(C)=O)C=C1	2646.8	Standard polar	33892256
Verimol I	COC1=CC=C(\C=C\COC(C)=O)C=C1	1684.7	Standard non polar	33892256
Verimol I	COC1=CC=C(\C=C\COC(C)=O)C=C1	1771.3	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 - Verimol I GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-6900000000-0a8203352d7b828b6e54	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Verimol I 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 - Verimol I 10V, Positive-QTOF	splash10-0a4j-2790000000-99fb7ec042f3d86b0b88	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol I 20V, Positive-QTOF	splash10-0002-1900000000-4babf1e0c0c92eba8f7a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol I 40V, Positive-QTOF	splash10-000y-6900000000-d35aed528c1ea53bd7ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol I 10V, Negative-QTOF	splash10-0a4i-6490000000-5a25f80aa21f0b93c253	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol I 20V, Negative-QTOF	splash10-0a4i-9210000000-85c8732ad0d3a10773f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol I 40V, Negative-QTOF	splash10-0a4i-9300000000-3189b72ff1d76e5720e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol I 10V, Negative-QTOF	splash10-0a4j-9600000000-f0fab6b809eb159162ef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol I 20V, Negative-QTOF	splash10-0a4i-9100000000-77a85b0a91dac75d1dc3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol I 40V, Negative-QTOF	splash10-066r-9800000000-828f935bf93bf795d9ef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol I 10V, Positive-QTOF	splash10-0592-0930000000-3f7cb87c54a4b3cde47e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol I 20V, Positive-QTOF	splash10-006t-1900000000-8aa4bc0cc7255e0d2a46	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol I 40V, Positive-QTOF	splash10-014l-4900000000-1081070680612f02c466	2021-09-22	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

FDB013695

KNApSAcK ID

C00058130

Chemspider ID

9107874

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10932638

PDB ID

Not Available

ChEBI ID

Not Available

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 Verimol I (HMDB0035071)

MOL for HMDB0035071 (Verimol I)

3D MOL for HMDB0035071 (Verimol I)

3D SDF for HMDB0035071 (Verimol I)

3D-SDF for HMDB0035071 (Verimol I)

PDB for HMDB0035071 (Verimol I)

3D PDB for HMDB0035071 (Verimol I)

SMILES for HMDB0035071 (Verimol I)

INCHI for HMDB0035071 (Verimol I)

Structure for HMDB0035071 (Verimol I)

3D Structure for HMDB0035071 (Verimol I)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra