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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:37:00 UTC

Update Date

2022-03-07 02:55:43 UTC

HMDB ID

HMDB0038324

Secondary Accession Numbers

HMDB38324

Metabolite Identification

Common Name

Verimol A

Description

Verimol A belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group. Verimol A has been detected, but not quantified in, fruits. This could make verimol a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Verimol A.

Structure

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

HMDB0038324
     RDKit          3D
Verimol A
 43 44  0  0  0  0  0  0  0  0999 V2000
    5.8209    3.0823    1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540    2.7558   -0.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0156    1.7329    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958    1.4765   -1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514    0.4709   -1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829   -0.3262    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820   -1.3967    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0071   -2.0761    1.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523   -1.6661   -0.9316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727   -2.7002   -0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318   -3.7922   -1.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0868   -2.2909   -1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940   -3.4350   -0.9429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5545   -1.1483   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334    0.1182   -0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0753    1.2025   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4519    1.0158    1.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9042    2.0699    1.9844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9712    3.3545    1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3853   -0.2383    1.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363   -1.3114    0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9067   -0.0626    1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    0.9406    1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3377    3.0947    2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7140    2.4233    1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2053    4.1141    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242    2.1086   -1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    0.2877   -1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -3.1585    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0320   -4.5784   -1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206   -4.2354   -1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2430   -3.4027   -2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293   -2.0803   -2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946   -3.7168   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402    0.2728   -1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1218    2.1757   -0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629    3.7676    1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5204    4.0573    2.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5058    3.2884    0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6831   -0.3596    2.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029   -2.2821    1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7736   -0.6953    2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4968    1.1433    1.9967 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
  6 22  1  0
 22 23  2  0
 23  3  1  0
 21 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
M  END


  Mrv0541 05061310232D          

 23 24  0  0  0  0            999 V2000
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    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
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
   -4.2868    2.4750    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
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    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
    0.7145    2.8875    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
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    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
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    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
  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
 18 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21  2  1  0  0  0  0
 21 15  1  0  0  0  0
 22  3  1  0  0  0  0
 22 16  1  0  0  0  0
 23 12  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038324

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H20O5/c1-12(17(19)13-4-8-15(21-2)9-5-13)23-18(20)14-6-10-16(22-3)11-7-14/h4-12,17,19H,1-3H3

> <INCHI_KEY>
MHJLKHNHGMUAPQ-UHFFFAOYSA-N

> <FORMULA>
C18H20O5

> <MOLECULAR_WEIGHT>
316.3484

> <EXACT_MASS>
316.13107375

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.99849467501167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-hydroxy-1-(4-methoxyphenyl)propan-2-yl 4-methoxybenzoate

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.172093448666667

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.473667101475105

> <JCHEM_PKA_STRONGEST_BASIC>
-3.466418009814789

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
86.0036

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-1-(4-methoxyphenyl)propan-2-yl 4-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038324
     RDKit          3D
Verimol A
 43 44  0  0  0  0  0  0  0  0999 V2000
    5.8209    3.0823    1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540    2.7558   -0.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0156    1.7329    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958    1.4765   -1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514    0.4709   -1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829   -0.3262    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820   -1.3967    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0071   -2.0761    1.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523   -1.6661   -0.9316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727   -2.7002   -0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318   -3.7922   -1.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0868   -2.2909   -1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940   -3.4350   -0.9429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5545   -1.1483   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334    0.1182   -0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0753    1.2025   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4519    1.0158    1.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9042    2.0699    1.9844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9712    3.3545    1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3853   -0.2383    1.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363   -1.3114    0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9067   -0.0626    1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    0.9406    1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3377    3.0947    2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7140    2.4233    1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2053    4.1141    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242    2.1086   -1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    0.2877   -1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -3.1585    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0320   -4.5784   -1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206   -4.2354   -1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2430   -3.4027   -2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293   -2.0803   -2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946   -3.7168   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402    0.2728   -1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1218    2.1757   -0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629    3.7676    1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5204    4.0573    2.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5058    3.2884    0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6831   -0.3596    2.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029   -2.2821    1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7736   -0.6953    2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4968    1.1433    1.9967 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
  6 22  1  0
 22 23  2  0
 23  3  1  0
 21 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  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   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668   5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002   3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000   3.080   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335   7.700   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
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   23                                                  
CONECT   13    4    5   17                                                  
CONECT   14    6    7   18                                                  
CONECT   15    8    9   21                                                  
CONECT   16   10   11   22                                                  
CONECT   17   12   13   19                                                  
CONECT   18   14   20   23                                                  
CONECT   19   17                                                            
CONECT   20   18                                                            
CONECT   21    2   15                                                       
CONECT   22    3   16                                                       
CONECT   23   12   18                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0038324
HETATM    1  C1  UNL     1       5.821   3.082   1.005  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.954   2.756  -0.037  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.016   1.733   0.037  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.196   1.476  -1.042  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.251   0.471  -1.011  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.083  -0.326   0.102  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.082  -1.397   0.142  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.007  -2.076   1.220  1.00  0.00           O  
HETATM    9  O3  UNL     1       0.252  -1.666  -0.932  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.673  -2.700  -0.813  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.232  -3.792  -1.799  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.087  -2.291  -1.104  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.894  -3.435  -0.943  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.554  -1.148  -0.322  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.633   0.118  -0.851  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.075   1.203  -0.115  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.452   1.016   1.196  1.00  0.00           C  
HETATM   18  O5  UNL     1      -3.904   2.070   1.984  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.971   3.354   1.406  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.385  -0.238   1.757  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.936  -1.311   0.991  1.00  0.00           C  
HETATM   22  C17 UNL     1       2.907  -0.063   1.175  1.00  0.00           C  
HETATM   23  C18 UNL     1       3.854   0.941   1.154  1.00  0.00           C  
HETATM   24  H1  UNL     1       5.338   3.095   2.001  1.00  0.00           H  
HETATM   25  H2  UNL     1       6.714   2.423   1.048  1.00  0.00           H  
HETATM   26  H3  UNL     1       6.205   4.114   0.827  1.00  0.00           H  
HETATM   27  H4  UNL     1       3.324   2.109  -1.935  1.00  0.00           H  
HETATM   28  H5  UNL     1       1.616   0.288  -1.876  1.00  0.00           H  
HETATM   29  H6  UNL     1      -0.577  -3.159   0.188  1.00  0.00           H  
HETATM   30  H7  UNL     1      -1.032  -4.578  -1.755  1.00  0.00           H  
HETATM   31  H8  UNL     1       0.721  -4.235  -1.507  1.00  0.00           H  
HETATM   32  H9  UNL     1      -0.243  -3.403  -2.839  1.00  0.00           H  
HETATM   33  H10 UNL     1      -2.129  -2.080  -2.214  1.00  0.00           H  
HETATM   34  H11 UNL     1      -2.795  -3.717  -0.010  1.00  0.00           H  
HETATM   35  H12 UNL     1      -2.340   0.273  -1.878  1.00  0.00           H  
HETATM   36  H13 UNL     1      -3.122   2.176  -0.566  1.00  0.00           H  
HETATM   37  H14 UNL     1      -2.963   3.768   1.221  1.00  0.00           H  
HETATM   38  H15 UNL     1      -4.520   4.057   2.084  1.00  0.00           H  
HETATM   39  H16 UNL     1      -4.506   3.288   0.439  1.00  0.00           H  
HETATM   40  H17 UNL     1      -3.683  -0.360   2.778  1.00  0.00           H  
HETATM   41  H18 UNL     1      -2.903  -2.282   1.483  1.00  0.00           H  
HETATM   42  H19 UNL     1       2.774  -0.695   2.059  1.00  0.00           H  
HETATM   43  H20 UNL     1       4.497   1.143   1.997  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4    4   23
CONECT    4    5   27
CONECT    5    6    6   28
CONECT    6    7   22
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   12   29
CONECT   11   30   31   32
CONECT   12   13   14   33
CONECT   13   34
CONECT   14   15   15   21
CONECT   15   16   35
CONECT   16   17   17   36
CONECT   17   18   20
CONECT   18   19
CONECT   19   37   38   39
CONECT   20   21   21   40
CONECT   21   41
CONECT   22   23   23   42
CONECT   23   43
END

HMDB0038324
     RDKit          3D
Verimol A
 43 44  0  0  0  0  0  0  0  0999 V2000
    5.8209    3.0823    1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540    2.7558   -0.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0156    1.7329    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958    1.4765   -1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514    0.4709   -1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829   -0.3262    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820   -1.3967    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0071   -2.0761    1.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523   -1.6661   -0.9316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727   -2.7002   -0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318   -3.7922   -1.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0868   -2.2909   -1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940   -3.4350   -0.9429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5545   -1.1483   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334    0.1182   -0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0753    1.2025   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4519    1.0158    1.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9042    2.0699    1.9844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9712    3.3545    1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3853   -0.2383    1.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363   -1.3114    0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9067   -0.0626    1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    0.9406    1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3377    3.0947    2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7140    2.4233    1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2053    4.1141    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242    2.1086   -1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    0.2877   -1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -3.1585    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0320   -4.5784   -1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206   -4.2354   -1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2430   -3.4027   -2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293   -2.0803   -2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946   -3.7168   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402    0.2728   -1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1218    2.1757   -0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629    3.7676    1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5204    4.0573    2.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5058    3.2884    0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6831   -0.3596    2.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029   -2.2821    1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7736   -0.6953    2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4968    1.1433    1.9967 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
  6 22  1  0
 22 23  2  0
 23  3  1  0
 21 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Hydroxy-1-(4-methoxyphenyl)propan-2-yl 4-methoxybenzoic acid	HMDB

Chemical Formula

C₁₈H₂₀O₅

Average Molecular Weight

316.3484

Monoisotopic Molecular Weight

316.13107375

IUPAC Name

1-hydroxy-1-(4-methoxyphenyl)propan-2-yl 4-methoxybenzoate

Traditional Name

1-hydroxy-1-(4-methoxyphenyl)propan-2-yl 4-methoxybenzoate

CAS Registry Number

212516-34-2

SMILES

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

InChI Identifier

InChI=1S/C18H20O5/c1-12(17(19)13-4-8-15(21-2)9-5-13)23-18(20)14-6-10-16(22-3)11-7-14/h4-12,17,19H,1-3H3

InChI Key

MHJLKHNHGMUAPQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

P-methoxybenzoic acids and derivatives

Alternative Parents

Substituents

P-methoxybenzoic acid or derivatives
Benzoate ester
Phenylpropane
Phenoxy compound
Anisole
Methoxybenzene
Benzoyl
Phenol ether
Alkyl aryl ether
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Alcohol
Organooxygen compound
Aromatic alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038324)

Cellular substructure

Membrane (HMDB: HMDB0038324)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038324)

Source

Exogenous

Food

Food (HMDB: HMDB0038324)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0038324)

Not Available

Nutrient (HMDB: HMDB0038324)

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	0.048 g/L	ALOGPS
logP	3.16	ALOGPS
logP	3.17	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	13.47	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	86 m³·mol⁻¹	ChemAxon
Polarizability	33 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	176.853	31661259
DarkChem	[M-H]-	176.429	31661259
DeepCCS	[M+H]+	179.908	30932474
DeepCCS	[M-H]-	177.55	30932474
DeepCCS	[M-2H]-	211.367	30932474
DeepCCS	[M+Na]+	186.593	30932474
AllCCS	[M+H]+	178.5	32859911
AllCCS	[M+H-H2O]+	175.2	32859911
AllCCS	[M+NH4]+	181.6	32859911
AllCCS	[M+Na]+	182.5	32859911
AllCCS	[M-H]-	179.4	32859911
AllCCS	[M+Na-2H]-	179.4	32859911
AllCCS	[M+HCOO]-	179.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Verimol A	COC1=CC=C(C=C1)C(O)C(C)OC(=O)C1=CC=C(OC)C=C1	3677.2	Standard polar	33892256
Verimol A	COC1=CC=C(C=C1)C(O)C(C)OC(=O)C1=CC=C(OC)C=C1	2563.0	Standard non polar	33892256
Verimol A	COC1=CC=C(C=C1)C(O)C(C)OC(=O)C1=CC=C(OC)C=C1	2599.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Verimol A,1TMS,isomer #1	COC1=CC=C(C(=O)OC(C)C(O[Si](C)(C)C)C2=CC=C(OC)C=C2)C=C1	2553.8	Semi standard non polar	33892256
Verimol A,1TBDMS,isomer #1	COC1=CC=C(C(=O)OC(C)C(O[Si](C)(C)C(C)(C)C)C2=CC=C(OC)C=C2)C=C1	2789.2	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 A GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-2900000000-3b2e9858459ed8a4b59e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Verimol A GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-2290000000-532d5e448cd6d1174e54	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Verimol A 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Verimol A , positive-QTOF	splash10-000i-0900000000-d7f739d55db21427798f	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol A 10V, Positive-QTOF	splash10-014i-0927000000-baf8698eecef6b634290	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol A 20V, Positive-QTOF	splash10-014i-0911000000-f3cf2f9bffc2f7a05698	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol A 40V, Positive-QTOF	splash10-0a4s-1900000000-0a7601aec1ede23be4c2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol A 10V, Negative-QTOF	splash10-0gb9-0819000000-4b9be562b71f23e3aef5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol A 20V, Negative-QTOF	splash10-0pb9-0910000000-d5a7f46861aadaa149a4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol A 40V, Negative-QTOF	splash10-0pb9-1900000000-f3972a0074c20a5a6fca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol A 10V, Negative-QTOF	splash10-014i-0709000000-7ccf6b7e8856271fb73f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol A 20V, Negative-QTOF	splash10-0ab9-0910000000-5f1d80a2b3ace8d5f731	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol A 40V, Negative-QTOF	splash10-0a4i-2900000000-cbc1bae74375a5a39ca7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol A 10V, Positive-QTOF	splash10-00kr-0902000000-a8d0c2dfbc93b9812476	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol A 20V, Positive-QTOF	splash10-052s-0900000000-f92be4937010c118f31e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol A 40V, Positive-QTOF	splash10-0a4r-1900000000-62b18cdc3b678072cb17	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

FDB017659

KNApSAcK ID

C00058012

Chemspider ID

22370445

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45360336

PDB ID

Not Available

ChEBI ID

175067

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 A (HMDB0038324)

MOL for HMDB0038324 (Verimol A)

3D MOL for HMDB0038324 (Verimol A)

3D SDF for HMDB0038324 (Verimol A)

3D-SDF for HMDB0038324 (Verimol A)

PDB for HMDB0038324 (Verimol A)

3D PDB for HMDB0038324 (Verimol A)

SMILES for HMDB0038324 (Verimol A)

INCHI for HMDB0038324 (Verimol A)

Structure for HMDB0038324 (Verimol A)

3D Structure for HMDB0038324 (Verimol A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra