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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:36:55 UTC

Update Date

2022-03-07 02:54:56 UTC

HMDB ID

HMDB0036474

Secondary Accession Numbers

HMDB36474

Metabolite Identification

Common Name

Verimol G

Description

Verimol G belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Verimol G has been detected, but not quantified in, fruits. This could make verimol g a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Verimol G.

Structure

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

HMDB0036474
     RDKit          3D
Verimol G
 51 52  0  0  0  0  0  0  0  0999 V2000
   -6.4534   -0.0810    1.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1422   -0.3412    0.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9393   -0.0595   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8899    0.5206    0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7130    0.7613   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242    0.4642   -1.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876    0.7143   -2.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038   -0.3260   -3.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480    0.9095   -1.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523    1.3766   -2.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481   -0.2422   -0.9718 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276   -0.1604    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205   -0.3838    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020   -1.4015   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0639   -1.6374   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8222   -0.8213    0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1829   -1.0375    0.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9810   -0.2087    1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2376    0.2063    1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668    0.4327    1.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092   -1.2147    1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275   -1.1605    2.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792   -2.4937    0.6577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6179   -0.1254   -2.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7816   -0.3754   -1.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5515    0.0488    1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1659   -0.9123    2.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0043    0.8873    1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0161    0.7639    1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103    1.2170    0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4837    1.6114   -3.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188   -1.2121   -2.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319    1.7725   -0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147    2.1857   -3.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    0.5339   -3.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    1.6577   -2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873    0.8500    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -2.0500   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123   -2.4331   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7181    0.8393    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0389   -0.4287    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8288   -0.4573    2.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999    0.8577    1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    1.2139    1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1986   -1.1920    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837   -1.6682    2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399   -0.1421    3.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780   -1.7186    3.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2190   -2.6349   -0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4747   -0.3660   -3.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6285   -0.8394   -2.1758 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
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 12 21  1  0
 21 22  1  0
 21 23  1  0
  6 24  1  0
 24 25  2  0
 25  3  1  0
 20 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
M  END


  Mrv0541 05061309102D          

 25 26  0  0  0  0            999 V2000
   -2.2539    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.0329    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
    0.2211    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  5  2  0  0  0  0
 15  6  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21 13  1  0  0  0  0
 22 19  1  0  0  0  0
 23  3  1  0  0  0  0
 23 17  1  0  0  0  0
 24  4  1  0  0  0  0
 24 18  1  0  0  0  0
 25 14  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036474

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O5/c1-13(21)20(16-7-11-18(24-4)12-8-16)25-14(2)19(22)15-5-9-17(23-3)10-6-15/h5-14,19-22H,1-4H3

> <INCHI_KEY>
TXTILWZRXPOUKA-UHFFFAOYSA-N

> <FORMULA>
C20H26O5

> <MOLECULAR_WEIGHT>
346.4174

> <EXACT_MASS>
346.178023942

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.32650368944904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-hydroxy-1-(4-methoxyphenyl)propoxy]-1-(4-methoxyphenyl)propan-1-ol

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.8306333036666667

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.465976857454311

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.447332696810356

> <JCHEM_PKA_STRONGEST_BASIC>
-3.05407614534694

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
95.92669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-hydroxy-1-(4-methoxyphenyl)propoxy]-1-(4-methoxyphenyl)propan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036474
     RDKit          3D
Verimol G
 51 52  0  0  0  0  0  0  0  0999 V2000
   -6.4534   -0.0810    1.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1422   -0.3412    0.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9393   -0.0595   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8899    0.5206    0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7130    0.7613   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242    0.4642   -1.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876    0.7143   -2.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038   -0.3260   -3.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480    0.9095   -1.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523    1.3766   -2.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481   -0.2422   -0.9718 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276   -0.1604    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205   -0.3838    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020   -1.4015   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0639   -1.6374   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8222   -0.8213    0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1829   -1.0375    0.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9810   -0.2087    1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2376    0.2063    1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668    0.4327    1.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092   -1.2147    1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275   -1.1605    2.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792   -2.4937    0.6577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6179   -0.1254   -2.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7816   -0.3754   -1.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5515    0.0488    1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1659   -0.9123    2.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0043    0.8873    1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0161    0.7639    1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103    1.2170    0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4837    1.6114   -3.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188   -1.2121   -2.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319    1.7725   -0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147    2.1857   -3.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    0.5339   -3.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    1.6577   -2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873    0.8500    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -2.0500   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123   -2.4331   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7181    0.8393    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0389   -0.4287    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8288   -0.4573    2.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999    0.8577    1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    1.2139    1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1986   -1.1920    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837   -1.6682    2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399   -0.1421    3.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780   -1.7186    3.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2190   -2.6349   -0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4747   -0.3660   -3.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6285   -0.8394   -2.1758 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
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 12 21  1  0
 21 22  1  0
 21 23  1  0
  6 24  1  0
 24 25  2  0
 25  3  1  0
 20 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  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      -4.207   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.357   2.874   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.263   8.208   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.207  -6.462   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.263   2.874   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.953   4.207   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.207  -1.127   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.897  -2.461   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.033   4.207   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.723   5.541   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.977  -2.461   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -3.795   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.413   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.723   2.874   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -1.127   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.263   5.541   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.207  -3.795   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.953   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.897   0.206   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.897   2.874   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.723   0.206   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.033   6.875   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.977  -5.128   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.357   0.206   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5    9   15                                                       
CONECT    6   10   15                                                       
CONECT    7   11   16                                                       
CONECT    8   12   16                                                       
CONECT    9    5   17                                                       
CONECT   10    6   17                                                       
CONECT   11    7   18                                                       
CONECT   12    8   18                                                       
CONECT   13    1   20   21                                                  
CONECT   14    2   19   25                                                  
CONECT   15    5    6   19                                                  
CONECT   16    7    8   20                                                  
CONECT   17    9   10   23                                                  
CONECT   18   11   12   24                                                  
CONECT   19   14   15   22                                                  
CONECT   20   13   16   25                                                  
CONECT   21   13                                                            
CONECT   22   19                                                            
CONECT   23    3   17                                                       
CONECT   24    4   18                                                       
CONECT   25   14   20                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0036474
HETATM    1  C1  UNL     1      -6.453  -0.081   1.630  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.142  -0.341   0.287  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.939  -0.059  -0.308  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.890   0.521   0.366  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.713   0.761  -0.341  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.524   0.464  -1.652  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.288   0.714  -2.386  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.104  -0.326  -3.328  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.048   0.910  -1.582  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.052   1.377  -2.567  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.348  -0.242  -0.972  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.628  -0.160   0.382  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.120  -0.384   0.472  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.702  -1.401  -0.252  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.064  -1.637  -0.196  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.822  -0.821   0.608  1.00  0.00           C  
HETATM   17  O4  UNL     1       6.183  -1.037   0.680  1.00  0.00           O  
HETATM   18  C14 UNL     1       6.981  -0.209   1.502  1.00  0.00           C  
HETATM   19  C15 UNL     1       4.238   0.206   1.340  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.867   0.433   1.275  1.00  0.00           C  
HETATM   21  C17 UNL     1      -0.109  -1.215   1.123  1.00  0.00           C  
HETATM   22  C18 UNL     1       0.127  -1.160   2.620  1.00  0.00           C  
HETATM   23  O5  UNL     1       0.279  -2.494   0.658  1.00  0.00           O  
HETATM   24  C19 UNL     1      -3.618  -0.125  -2.302  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.782  -0.375  -1.646  1.00  0.00           C  
HETATM   26  H1  UNL     1      -7.551   0.049   1.708  1.00  0.00           H  
HETATM   27  H2  UNL     1      -6.166  -0.912   2.277  1.00  0.00           H  
HETATM   28  H3  UNL     1      -6.004   0.887   1.935  1.00  0.00           H  
HETATM   29  H4  UNL     1      -4.016   0.764   1.402  1.00  0.00           H  
HETATM   30  H5  UNL     1      -1.910   1.217   0.207  1.00  0.00           H  
HETATM   31  H6  UNL     1      -1.484   1.611  -3.053  1.00  0.00           H  
HETATM   32  H7  UNL     1      -1.219  -1.212  -2.911  1.00  0.00           H  
HETATM   33  H8  UNL     1      -0.132   1.772  -0.871  1.00  0.00           H  
HETATM   34  H9  UNL     1       0.615   2.186  -3.156  1.00  0.00           H  
HETATM   35  H10 UNL     1       1.294   0.534  -3.261  1.00  0.00           H  
HETATM   36  H11 UNL     1       1.959   1.658  -2.003  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.387   0.850   0.733  1.00  0.00           H  
HETATM   38  H13 UNL     1       2.094  -2.050  -0.892  1.00  0.00           H  
HETATM   39  H14 UNL     1       4.512  -2.433  -0.763  1.00  0.00           H  
HETATM   40  H15 UNL     1       6.718   0.839   1.275  1.00  0.00           H  
HETATM   41  H16 UNL     1       8.039  -0.429   1.235  1.00  0.00           H  
HETATM   42  H17 UNL     1       6.829  -0.457   2.591  1.00  0.00           H  
HETATM   43  H18 UNL     1       4.800   0.858   1.974  1.00  0.00           H  
HETATM   44  H19 UNL     1       2.410   1.214   1.829  1.00  0.00           H  
HETATM   45  H20 UNL     1      -1.199  -1.192   0.987  1.00  0.00           H  
HETATM   46  H21 UNL     1       1.084  -1.668   2.900  1.00  0.00           H  
HETATM   47  H22 UNL     1       0.140  -0.142   3.011  1.00  0.00           H  
HETATM   48  H23 UNL     1      -0.678  -1.719   3.141  1.00  0.00           H  
HETATM   49  H24 UNL     1      -0.219  -2.635  -0.182  1.00  0.00           H  
HETATM   50  H25 UNL     1      -3.475  -0.366  -3.351  1.00  0.00           H  
HETATM   51  H26 UNL     1      -5.629  -0.839  -2.176  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   29
CONECT    5    6    6   30
CONECT    6    7   24
CONECT    7    8    9   31
CONECT    8   32
CONECT    9   10   11   33
CONECT   10   34   35   36
CONECT   11   12
CONECT   12   13   21   37
CONECT   13   14   14   20
CONECT   14   15   38
CONECT   15   16   16   39
CONECT   16   17   19
CONECT   17   18
CONECT   18   40   41   42
CONECT   19   20   20   43
CONECT   20   44
CONECT   21   22   23   45
CONECT   22   46   47   48
CONECT   23   49
CONECT   24   25   25   50
CONECT   25   51
END

HMDB0036474
     RDKit          3D
Verimol G
 51 52  0  0  0  0  0  0  0  0999 V2000
   -6.4534   -0.0810    1.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1422   -0.3412    0.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9393   -0.0595   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8899    0.5206    0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7130    0.7613   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242    0.4642   -1.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876    0.7143   -2.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038   -0.3260   -3.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480    0.9095   -1.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523    1.3766   -2.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481   -0.2422   -0.9718 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276   -0.1604    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205   -0.3838    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020   -1.4015   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0639   -1.6374   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8222   -0.8213    0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1829   -1.0375    0.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9810   -0.2087    1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2376    0.2063    1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668    0.4327    1.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092   -1.2147    1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275   -1.1605    2.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792   -2.4937    0.6577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6179   -0.1254   -2.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7816   -0.3754   -1.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5515    0.0488    1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1659   -0.9123    2.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0043    0.8873    1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0161    0.7639    1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103    1.2170    0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4837    1.6114   -3.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188   -1.2121   -2.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319    1.7725   -0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147    2.1857   -3.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    0.5339   -3.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    1.6577   -2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873    0.8500    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -2.0500   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123   -2.4331   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7181    0.8393    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0389   -0.4287    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8288   -0.4573    2.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999    0.8577    1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    1.2139    1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1986   -1.1920    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837   -1.6682    2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399   -0.1421    3.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780   -1.7186    3.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2190   -2.6349   -0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4747   -0.3660   -3.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6285   -0.8394   -2.1758 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
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 12 21  1  0
 21 22  1  0
 21 23  1  0
  6 24  1  0
 24 25  2  0
 25  3  1  0
 20 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆O₅

Average Molecular Weight

346.4174

Monoisotopic Molecular Weight

346.178023942

IUPAC Name

2-[2-hydroxy-1-(4-methoxyphenyl)propoxy]-1-(4-methoxyphenyl)propan-1-ol

Traditional Name

2-[2-hydroxy-1-(4-methoxyphenyl)propoxy]-1-(4-methoxyphenyl)propan-1-ol

CAS Registry Number

212516-40-0

SMILES

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

InChI Identifier

InChI=1S/C20H26O5/c1-13(21)20(16-7-11-18(24-4)12-8-16)25-14(2)19(22)15-5-9-17(23-3)10-6-15/h5-14,19-22H,1-4H3

InChI Key

TXTILWZRXPOUKA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Benzylether
Phenylpropane
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Secondary alcohol
Ether
Dialkyl ether
Organic oxygen compound
Alcohol
Organooxygen compound
Aromatic alcohol
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0036474)

Cellular substructure

Membrane (HMDB: HMDB0036474)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036474)

Source

Exogenous

Food

Food (HMDB: HMDB0036474)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0036474)

Not Available

Nutrient (HMDB: HMDB0036474)

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	0.075 g/L	ALOGPS
logP	2.95	ALOGPS
logP	2.83	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	13.45	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	68.15 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	95.93 m³·mol⁻¹	ChemAxon
Polarizability	37.33 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]+	182.256	31661259
DarkChem	[M-H]-	181.495	31661259
DeepCCS	[M+H]+	188.86	30932474
DeepCCS	[M-H]-	186.502	30932474
DeepCCS	[M-2H]-	220.768	30932474
DeepCCS	[M+Na]+	196.12	30932474
AllCCS	[M+H]+	189.8	32859911
AllCCS	[M+H-H2O]+	186.9	32859911
AllCCS	[M+NH4]+	192.6	32859911
AllCCS	[M+Na]+	193.3	32859911
AllCCS	[M-H]-	187.1	32859911
AllCCS	[M+Na-2H]-	187.5	32859911
AllCCS	[M+HCOO]-	188.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Verimol G	COC1=CC=C(C=C1)C(O)C(C)OC(C(C)O)C1=CC=C(OC)C=C1	3787.2	Standard polar	33892256
Verimol G	COC1=CC=C(C=C1)C(O)C(C)OC(C(C)O)C1=CC=C(OC)C=C1	2673.5	Standard non polar	33892256
Verimol G	COC1=CC=C(C=C1)C(O)C(C)OC(C(C)O)C1=CC=C(OC)C=C1	2661.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Verimol G,1TMS,isomer #1	COC1=CC=C(C(OC(C)C(O[Si](C)(C)C)C2=CC=C(OC)C=C2)C(C)O)C=C1	2616.7	Semi standard non polar	33892256
Verimol G,1TMS,isomer #2	COC1=CC=C(C(O)C(C)OC(C2=CC=C(OC)C=C2)C(C)O[Si](C)(C)C)C=C1	2588.5	Semi standard non polar	33892256
Verimol G,2TMS,isomer #1	COC1=CC=C(C(OC(C)C(O[Si](C)(C)C)C2=CC=C(OC)C=C2)C(C)O[Si](C)(C)C)C=C1	2546.3	Semi standard non polar	33892256
Verimol G,1TBDMS,isomer #1	COC1=CC=C(C(OC(C)C(O[Si](C)(C)C(C)(C)C)C2=CC=C(OC)C=C2)C(C)O)C=C1	2868.4	Semi standard non polar	33892256
Verimol G,1TBDMS,isomer #2	COC1=CC=C(C(O)C(C)OC(C2=CC=C(OC)C=C2)C(C)O[Si](C)(C)C(C)(C)C)C=C1	2865.7	Semi standard non polar	33892256
Verimol G,2TBDMS,isomer #1	COC1=CC=C(C(OC(C)C(O[Si](C)(C)C(C)(C)C)C2=CC=C(OC)C=C2)C(C)O[Si](C)(C)C(C)(C)C)C=C1	3008.5	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 G GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-2911000000-bdc7763cfd5d4a01e71a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Verimol G GC-MS (2 TMS) - 70eV, Positive	splash10-0a4i-1290100000-61befcbdff035ae8166e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Verimol G GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Verimol G 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 G 10V, Negative-QTOF	splash10-0002-0209000000-ee93c667f5ddc4b70391	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol G 20V, Negative-QTOF	splash10-0a59-0924000000-e62b8ca5c0e2bd578d28	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol G 40V, Negative-QTOF	splash10-066r-1900000000-e158592387b7e9399f07	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol G 10V, Negative-QTOF	splash10-0002-0209000000-12e3b6c5bc3da8098c7c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol G 20V, Negative-QTOF	splash10-01p6-1910000000-7031db353b63a41a4453	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol G 40V, Negative-QTOF	splash10-00kb-2900000000-8dc07ac9541cc6fcfa49	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol G 10V, Positive-QTOF	splash10-002b-0209000000-1766535aa0d3b66f725e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol G 20V, Positive-QTOF	splash10-014j-0914000000-43869ee4ab143730ab4e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol G 40V, Positive-QTOF	splash10-014i-0900000000-85b17c8e37726db927f9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol G 10V, Positive-QTOF	splash10-00kr-0902000000-a794533971981d8af29d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol G 20V, Positive-QTOF	splash10-05mk-1900000000-7e5e24ae5bb976b1e2f3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Verimol G 40V, Positive-QTOF	splash10-0ab9-1900000000-a48fc389b749989b6bd2	2021-09-23	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

FDB015368

KNApSAcK ID

C00058015

Chemspider ID

22370446

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45360337

PDB ID

Not Available

ChEBI ID

175401

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 G (HMDB0036474)

MOL for HMDB0036474 (Verimol G)

3D MOL for HMDB0036474 (Verimol G)

3D SDF for HMDB0036474 (Verimol G)

3D-SDF for HMDB0036474 (Verimol G)

PDB for HMDB0036474 (Verimol G)

3D PDB for HMDB0036474 (Verimol G)

SMILES for HMDB0036474 (Verimol G)

INCHI for HMDB0036474 (Verimol G)

Structure for HMDB0036474 (Verimol G)

3D Structure for HMDB0036474 (Verimol G)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra