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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:36:48 UTC

Update Date

2022-03-07 02:54:56 UTC

HMDB ID

HMDB0036472

Secondary Accession Numbers

HMDB36472

Metabolite Identification

Common Name

Verimol D

Description

Verimol D belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Verimol D has been detected, but not quantified in, fruits. This could make verimol D a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Verimol D.

Structure

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

HMDB0036472
     RDKit          3D
Verimol D
 44 45  0  0  0  0  0  0  0  0999 V2000
    6.3754   -1.9747    1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8493   -0.9976    0.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248   -0.5817    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507    0.3872   -0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568    0.8265   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    0.2853    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4380    0.7391    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721    2.1277    0.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012   -0.0493   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079    0.4521   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539   -0.3357    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1897    0.0691    0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5168    1.3107   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8263    1.7805   -0.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8325    0.9985    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5492    2.0967   -0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389    1.6857   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531   -0.3232   -1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667   -1.1047   -2.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836   -0.9875   -2.3848 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3077   -0.7053    1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -1.1244    1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5749   -1.4922    2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288   -2.7797    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3064   -2.4006    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536    0.8119   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702    1.5823   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746    0.6668    1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542    2.5006    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344   -1.0802    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187   -1.3122    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9187   -0.5600    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1516    0.1418   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4814    0.6044    1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7255    1.6435    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7813    3.0866   -1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059    2.3431   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014    0.6168   -2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989   -1.5576   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6421   -1.9201   -2.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169   -0.5062   -2.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3325   -1.9492   -2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898   -1.1243    1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025   -1.8905    1.9250 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
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  1  0
 18 20  1  0
  6 21  1  0
 21 22  2  0
 22  3  1  0
 17 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
M  END


  Mrv0541 05061309112D          

 22 23  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    4.9500    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    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
   -3.5724   -0.4125    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
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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
   -2.1434    3.7125    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
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    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
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 20 18  1  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
M  END
> <DATABASE_ID>
HMDB0036472

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O4/c1-12(19)17(13-4-8-15(21-2)9-5-13)18(20)14-6-10-16(22-3)11-7-14/h4-12,17-20H,1-3H3

> <INCHI_KEY>
KKTBJMXEKPXZHK-UHFFFAOYSA-N

> <FORMULA>
C18H22O4

> <MOLECULAR_WEIGHT>
302.3649

> <EXACT_MASS>
302.151809192

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.54406846602923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-bis(4-methoxyphenyl)butane-1,3-diol

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.349880871

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.231705966984947

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.031990797726035

> <JCHEM_PKA_STRONGEST_BASIC>
-2.753995496945321

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
85.5584

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-bis(4-methoxyphenyl)butane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036472
     RDKit          3D
Verimol D
 44 45  0  0  0  0  0  0  0  0999 V2000
    6.3754   -1.9747    1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8493   -0.9976    0.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248   -0.5817    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507    0.3872   -0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568    0.8265   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    0.2853    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4380    0.7391    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721    2.1277    0.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012   -0.0493   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079    0.4521   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539   -0.3357    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1897    0.0691    0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5168    1.3107   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8263    1.7805   -0.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8325    0.9985    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5492    2.0967   -0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389    1.6857   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531   -0.3232   -1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667   -1.1047   -2.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836   -0.9875   -2.3848 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3077   -0.7053    1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -1.1244    1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5749   -1.4922    2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288   -2.7797    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3064   -2.4006    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536    0.8119   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702    1.5823   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746    0.6668    1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542    2.5006    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344   -1.0802    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187   -1.3122    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9187   -0.5600    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1516    0.1418   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4814    0.6044    1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7255    1.6435    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7813    3.0866   -1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059    2.3431   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014    0.6168   -2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989   -1.5576   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6421   -1.9201   -2.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169   -0.5062   -2.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3325   -1.9492   -2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898   -1.1243    1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025   -1.8905    1.9250 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
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  1  0
 18 20  1  0
  6 21  1  0
 21 22  2  0
 22  3  1  0
 17 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  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   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  -3.080   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  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.335  -4.620   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   19                                                  
CONECT   13    4    5   17                                                  
CONECT   14    6    7   18                                                  
CONECT   15    8    9   21                                                  
CONECT   16   10   11   22                                                  
CONECT   17   12   13   18                                                  
CONECT   18   14   17   20                                                  
CONECT   19   12                                                            
CONECT   20   18                                                            
CONECT   21    2   15                                                       
CONECT   22    3   16                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0036472
HETATM    1  C1  UNL     1       6.375  -1.975   1.146  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.849  -0.998   0.301  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.525  -0.582   0.327  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.051   0.387  -0.528  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.757   0.826  -0.538  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.829   0.285   0.358  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.438   0.739   0.401  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.372   2.128   0.204  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.501  -0.049  -0.393  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.908   0.452  -0.302  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.854  -0.336   0.287  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.190   0.069   0.407  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.517   1.311  -0.100  1.00  0.00           C  
HETATM   14  O3  UNL     1      -5.826   1.780  -0.017  1.00  0.00           O  
HETATM   15  C12 UNL     1      -6.833   0.998   0.583  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.549   2.097  -0.693  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.239   1.686  -0.804  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.253  -0.323  -1.825  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.967  -1.105  -2.196  1.00  0.00           C  
HETATM   20  O4  UNL     1      -1.384  -0.987  -2.385  1.00  0.00           O  
HETATM   21  C17 UNL     1       2.308  -0.705   1.235  1.00  0.00           C  
HETATM   22  C18 UNL     1       3.621  -1.124   1.216  1.00  0.00           C  
HETATM   23  H1  UNL     1       6.575  -1.492   2.147  1.00  0.00           H  
HETATM   24  H2  UNL     1       5.629  -2.780   1.301  1.00  0.00           H  
HETATM   25  H3  UNL     1       7.306  -2.401   0.747  1.00  0.00           H  
HETATM   26  H4  UNL     1       4.754   0.812  -1.223  1.00  0.00           H  
HETATM   27  H5  UNL     1       2.370   1.582  -1.199  1.00  0.00           H  
HETATM   28  H6  UNL     1       0.175   0.667   1.526  1.00  0.00           H  
HETATM   29  H7  UNL     1       1.154   2.501   0.692  1.00  0.00           H  
HETATM   30  H8  UNL     1      -0.534  -1.080   0.099  1.00  0.00           H  
HETATM   31  H9  UNL     1      -2.619  -1.312   0.691  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.919  -0.560   0.871  1.00  0.00           H  
HETATM   33  H11 UNL     1      -7.152   0.142  -0.020  1.00  0.00           H  
HETATM   34  H12 UNL     1      -6.481   0.604   1.555  1.00  0.00           H  
HETATM   35  H13 UNL     1      -7.726   1.643   0.766  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.781   3.087  -1.104  1.00  0.00           H  
HETATM   37  H15 UNL     1      -1.506   2.343  -1.282  1.00  0.00           H  
HETATM   38  H16 UNL     1      -0.201   0.617  -2.440  1.00  0.00           H  
HETATM   39  H17 UNL     1       1.399  -1.558  -1.302  1.00  0.00           H  
HETATM   40  H18 UNL     1       0.642  -1.920  -2.923  1.00  0.00           H  
HETATM   41  H19 UNL     1       1.717  -0.506  -2.769  1.00  0.00           H  
HETATM   42  H20 UNL     1      -1.332  -1.949  -2.216  1.00  0.00           H  
HETATM   43  H21 UNL     1       1.590  -1.124   1.928  1.00  0.00           H  
HETATM   44  H22 UNL     1       3.903  -1.890   1.925  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4    4   22
CONECT    4    5   26
CONECT    5    6    6   27
CONECT    6    7   21
CONECT    7    8    9   28
CONECT    8   29
CONECT    9   10   18   30
CONECT   10   11   11   17
CONECT   11   12   31
CONECT   12   13   13   32
CONECT   13   14   16
CONECT   14   15
CONECT   15   33   34   35
CONECT   16   17   17   36
CONECT   17   37
CONECT   18   19   20   38
CONECT   19   39   40   41
CONECT   20   42
CONECT   21   22   22   43
CONECT   22   44
END

HMDB0036472
     RDKit          3D
Verimol D
 44 45  0  0  0  0  0  0  0  0999 V2000
    6.3754   -1.9747    1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8493   -0.9976    0.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248   -0.5817    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507    0.3872   -0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568    0.8265   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    0.2853    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4380    0.7391    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721    2.1277    0.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012   -0.0493   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079    0.4521   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539   -0.3357    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1897    0.0691    0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5168    1.3107   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8263    1.7805   -0.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8325    0.9985    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5492    2.0967   -0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389    1.6857   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531   -0.3232   -1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667   -1.1047   -2.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836   -0.9875   -2.3848 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3077   -0.7053    1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -1.1244    1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5749   -1.4922    2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288   -2.7797    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3064   -2.4006    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536    0.8119   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702    1.5823   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746    0.6668    1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542    2.5006    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344   -1.0802    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187   -1.3122    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9187   -0.5600    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1516    0.1418   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4814    0.6044    1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7255    1.6435    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7813    3.0866   -1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059    2.3431   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014    0.6168   -2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989   -1.5576   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6421   -1.9201   -2.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169   -0.5062   -2.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3325   -1.9492   -2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898   -1.1243    1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025   -1.8905    1.9250 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
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  1  0
 18 20  1  0
  6 21  1  0
 21 22  2  0
 22  3  1  0
 17 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2-Bis(4-methoxyphenyl)-1,3-butanediol, 9ci	HMDB

Chemical Formula

C₁₈H₂₂O₄

Average Molecular Weight

302.3649

Monoisotopic Molecular Weight

302.151809192

IUPAC Name

1,2-bis(4-methoxyphenyl)butane-1,3-diol

Traditional Name

1,2-bis(4-methoxyphenyl)butane-1,3-diol

CAS Registry Number

212516-37-5

SMILES

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

InChI Identifier

InChI=1S/C18H22O4/c1-12(19)17(13-4-8-15(21-2)9-5-13)18(20)14-6-10-16(22-3)11-7-14/h4-12,17-20H,1-3H3

InChI Key

KKTBJMXEKPXZHK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Phenylpropane
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Ether
Organic oxygen compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Aromatic alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0036472)

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

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	0.098 g/L	ALOGPS
logP	2.69	ALOGPS
logP	2.35	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	14.03	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	85.56 m³·mol⁻¹	ChemAxon
Polarizability	33.54 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]+	174.201	31661259
DarkChem	[M-H]-	172.992	31661259
DeepCCS	[M+H]+	175.887	30932474
DeepCCS	[M-H]-	173.529	30932474
DeepCCS	[M-2H]-	206.651	30932474
DeepCCS	[M+Na]+	181.98	30932474
AllCCS	[M+H]+	175.3	32859911
AllCCS	[M+H-H2O]+	171.8	32859911
AllCCS	[M+NH4]+	178.6	32859911
AllCCS	[M+Na]+	179.5	32859911
AllCCS	[M-H]-	177.0	32859911
AllCCS	[M+Na-2H]-	177.2	32859911
AllCCS	[M+HCOO]-	177.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Verimol D	COC1=CC=C(C=C1)C(O)C(C(C)O)C1=CC=C(OC)C=C1	3739.2	Standard polar	33892256
Verimol D	COC1=CC=C(C=C1)C(O)C(C(C)O)C1=CC=C(OC)C=C1	2481.1	Standard non polar	33892256
Verimol D	COC1=CC=C(C=C1)C(O)C(C(C)O)C1=CC=C(OC)C=C1	2540.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Verimol D,1TMS,isomer #1	COC1=CC=C(C(O[Si](C)(C)C)C(C2=CC=C(OC)C=C2)C(C)O)C=C1	2388.3	Semi standard non polar	33892256
Verimol D,1TMS,isomer #2	COC1=CC=C(C(O)C(C2=CC=C(OC)C=C2)C(C)O[Si](C)(C)C)C=C1	2370.7	Semi standard non polar	33892256
Verimol D,2TMS,isomer #1	COC1=CC=C(C(O[Si](C)(C)C)C(C2=CC=C(OC)C=C2)C(C)O[Si](C)(C)C)C=C1	2343.3	Semi standard non polar	33892256
Verimol D,1TBDMS,isomer #1	COC1=CC=C(C(O[Si](C)(C)C(C)(C)C)C(C2=CC=C(OC)C=C2)C(C)O)C=C1	2679.1	Semi standard non polar	33892256
Verimol D,1TBDMS,isomer #2	COC1=CC=C(C(O)C(C2=CC=C(OC)C=C2)C(C)O[Si](C)(C)C(C)(C)C)C=C1	2675.6	Semi standard non polar	33892256
Verimol D,2TBDMS,isomer #1	COC1=CC=C(C(O[Si](C)(C)C(C)(C)C)C(C2=CC=C(OC)C=C2)C(C)O[Si](C)(C)C(C)(C)C)C=C1	2845.9	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 D GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-7920000000-584cdd12b2fc89bb2bab	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Verimol D GC-MS (2 TMS) - 70eV, Positive	splash10-0a7i-6977500000-632f2296dbb23c24a0d7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Verimol D 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 D 10V, Positive-QTOF	splash10-000i-0192000000-8c570fce1590a063569a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol D 20V, Positive-QTOF	splash10-000i-0591000000-ac51c54918c5bcee7077	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol D 40V, Positive-QTOF	splash10-05n0-2970000000-f5971b8590ae60025f8f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol D 10V, Negative-QTOF	splash10-0udi-0269000000-753235a3e022ae5d1927	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol D 20V, Negative-QTOF	splash10-0zgi-0592000000-efc350836edb695e4d1d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol D 40V, Negative-QTOF	splash10-052e-0930000000-825dd6af4d08017a1acf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol D 10V, Negative-QTOF	splash10-0udi-0095000000-9cac78d0c1acb1ed3891	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol D 20V, Negative-QTOF	splash10-054x-1490000000-8220bd14b5d22e890d71	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol D 40V, Negative-QTOF	splash10-0007-9780000000-91362951bbdec3109ae6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol D 10V, Positive-QTOF	splash10-000i-0931000000-d28a04e2e1650b212d76	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol D 20V, Positive-QTOF	splash10-016s-0920000000-efba0be6e5660a562267	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol D 40V, Positive-QTOF	splash10-05gi-2910000000-8b0bf42a2b6e97d1b0ad	2021-09-22	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

FDB015422

KNApSAcK ID

C00055322

Chemspider ID

35014155

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73819207

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 D (HMDB0036472)

MOL for HMDB0036472 (Verimol D)

3D MOL for HMDB0036472 (Verimol D)

3D SDF for HMDB0036472 (Verimol D)

3D-SDF for HMDB0036472 (Verimol D)

PDB for HMDB0036472 (Verimol D)

3D PDB for HMDB0036472 (Verimol D)

SMILES for HMDB0036472 (Verimol D)

INCHI for HMDB0036472 (Verimol D)

Structure for HMDB0036472 (Verimol D)

3D Structure for HMDB0036472 (Verimol D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra