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Showing metabocard for 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol (HMDB0035056)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:59:47 UTC
Update Date2023-02-21 17:24:34 UTC
HMDB IDHMDB0035056
Secondary Accession Numbers
  • HMDB35056
Metabolite Identification
Common Name1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol
Description1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol, also known as isomethoxyhydroxyphenylglycol or isomhpg, belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol has been detected, but not quantified in, herbs and spices. This could make 1-(3-hydroxy-4-methoxyphenyl)-1,2-ethanediol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol.
Structure
Data?1677000274
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035056 (1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol)


  Mrv0541 05061308132D          

 13 13  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  1  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0035056 (1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol)

HMDB0035056
     RDKit          3D
1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol
 25 25  0  0  0  0  0  0  0  0999 V2000
    4.1372   -0.4372    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857    0.6729   -0.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147    0.4887   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700   -0.7546    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220   -0.9124    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8848    0.1435   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3601   -0.0551   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957    0.9576    0.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607   -1.4123    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0269   -1.6549    0.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3148    1.3897   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535    1.5553   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6171    2.8154   -0.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9922   -1.1988   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1941   -0.1582    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.9190    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967   -1.6331    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898   -1.9246    0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917    0.0788   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187    1.7305    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083   -2.1699   -0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486   -1.6254    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5242   -0.8493    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906    2.2389   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0517    3.6336   -0.5955 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
  6 11  1  0
 11 12  2  0
 12 13  1  0
 12  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 13 25  1  0
M  END
Download

3D SDF for HMDB0035056 (1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol)


  Mrv0541 05061308132D          

 13 13  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  1  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035056

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(C=C1)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O4/c1-13-9-3-2-6(4-7(9)11)8(12)5-10/h2-4,8,10-12H,5H2,1H3

> <INCHI_KEY>
FBDKAIYPFAFJHV-UHFFFAOYSA-N

> <FORMULA>
C9H12O4

> <MOLECULAR_WEIGHT>
184.1892

> <EXACT_MASS>
184.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.475245499937436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-hydroxy-4-methoxyphenyl)ethane-1,2-diol

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
0.11432451933333344

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.766079043120868

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.790264821733588

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978137658241508

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
47.280499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-hydroxy-4-methoxyphenyl)ethane-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0035056 (1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol)

HMDB0035056
     RDKit          3D
1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol
 25 25  0  0  0  0  0  0  0  0999 V2000
    4.1372   -0.4372    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857    0.6729   -0.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147    0.4887   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700   -0.7546    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220   -0.9124    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8848    0.1435   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3601   -0.0551   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957    0.9576    0.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607   -1.4123    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0269   -1.6549    0.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3148    1.3897   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535    1.5553   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6171    2.8154   -0.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9922   -1.1988   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1941   -0.1582    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.9190    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967   -1.6331    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898   -1.9246    0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917    0.0788   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187    1.7305    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083   -2.1699   -0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486   -1.6254    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5242   -0.8493    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906    2.2389   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0517    3.6336   -0.5955 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
  6 11  1  0
 11 12  2  0
 12 13  1  0
 12  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 13 25  1  0
M  END
Download

PDB for HMDB0035056 (1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol)

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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2    3    6                                                       
CONECT    3    2    9                                                       
CONECT    4    6    7                                                       
CONECT    5    8   10                                                       
CONECT    6    2    4    8                                                  
CONECT    7    4    9   11                                                  
CONECT    8    5    6   12                                                  
CONECT    9    3    7   13                                                  
CONECT   10    5                                                            
CONECT   11    7                                                            
CONECT   12    8                                                            
CONECT   13    1    9                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0035056 (1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol)

COMPND    HMDB0035056
HETATM    1  C1  UNL     1       4.137  -0.437   0.084  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.286   0.673  -0.101  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.915   0.489  -0.099  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.370  -0.755   0.081  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.022  -0.912   0.080  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.885   0.144  -0.098  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.360  -0.055  -0.097  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.896   0.958   0.731  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.661  -1.412   0.447  1.00  0.00           C  
HETATM   10  O3  UNL     1      -4.027  -1.655   0.571  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.315   1.390  -0.278  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.053   1.555  -0.278  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.617   2.815  -0.460  1.00  0.00           O  
HETATM   14  H1  UNL     1       3.992  -1.199  -0.714  1.00  0.00           H  
HETATM   15  H2  UNL     1       5.194  -0.158   0.096  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.824  -0.919   1.036  1.00  0.00           H  
HETATM   17  H4  UNL     1       1.997  -1.633   0.227  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.390  -1.925   0.229  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.792   0.079  -1.089  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.119   1.730   0.161  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.308  -2.170  -0.307  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.149  -1.625   1.398  1.00  0.00           H  
HETATM   23  H10 UNL     1      -4.524  -0.849   0.305  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.991   2.239  -0.420  1.00  0.00           H  
HETATM   25  H12 UNL     1       1.052   3.634  -0.596  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5   17
CONECT    5    6    6   18
CONECT    6    7   11
CONECT    7    8    9   19
CONECT    8   20
CONECT    9   10   21   22
CONECT   10   23
CONECT   11   12   12   24
CONECT   12   13
CONECT   13   25
END
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SMILES for HMDB0035056 (1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol)

COC1=C(O)C=C(C=C1)C(O)CO
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INCHI for HMDB0035056 (1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol)

InChI=1S/C9H12O4/c1-13-9-3-2-6(4-7(9)11)8(12)5-10/h2-4,8,10-12H,5H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
IsomethoxyhydroxyphenylglycolHMDB
IsohydroxymethoxyphenylglycolHMDB
4-Methoxy-3-hydroxyphenylethylene glycolHMDB
IsoMHPGHMDB
Chemical FormulaC9H12O4
Average Molecular Weight184.1892
Monoisotopic Molecular Weight184.073558872
IUPAC Name1-(3-hydroxy-4-methoxyphenyl)ethane-1,2-diol
Traditional Name1-(3-hydroxy-4-methoxyphenyl)ethane-1,2-diol
CAS Registry Number213466-88-7
SMILES
COC1=C(O)C=C(C=C1)C(O)CO
InChI Identifier
InChI=1S/C9H12O4/c1-13-9-3-2-6(4-7(9)11)8(12)5-10/h2-4,8,10-12H,5H2,1H3
InChI KeyFBDKAIYPFAFJHV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Methoxyphenol
  • Anisole
  • Phenoxy compound
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • 1,2-diol
  • Secondary alcohol
  • Ether
  • Aromatic alcohol
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point97 - 98 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility81050 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility9.67 g/LALOGPS
logP-0.33ALOGPS
logP0.11ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)9.79ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.92 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.28 m³·mol⁻¹ChemAxon
Polarizability18.48 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.3131661259
DarkChem[M-H]-138.33831661259
DeepCCS[M+H]+138.67130932474
DeepCCS[M-H]-136.00730932474
DeepCCS[M-2H]-171.99830932474
DeepCCS[M+Na]+147.53630932474
AllCCS[M+H]+141.432859911
AllCCS[M+H-H2O]+137.232859911
AllCCS[M+NH4]+145.332859911
AllCCS[M+Na]+146.532859911
AllCCS[M-H]-139.832859911
AllCCS[M+Na-2H]-140.732859911
AllCCS[M+HCOO]-141.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediolCOC1=C(O)C=C(C=C1)C(O)CO3143.4Standard polar33892256
1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediolCOC1=C(O)C=C(C=C1)C(O)CO1761.6Standard non polar33892256
1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediolCOC1=C(O)C=C(C=C1)C(O)CO1685.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol,1TMS,isomer #1COC1=CC=C(C(O)CO)C=C1O[Si](C)(C)C1792.7Semi standard non polar33892256
1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol,1TMS,isomer #2COC1=CC=C(C(CO)O[Si](C)(C)C)C=C1O1764.9Semi standard non polar33892256
1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol,1TMS,isomer #3COC1=CC=C(C(O)CO[Si](C)(C)C)C=C1O1793.6Semi standard non polar33892256
1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol,2TMS,isomer #1COC1=CC=C(C(CO)O[Si](C)(C)C)C=C1O[Si](C)(C)C1781.6Semi standard non polar33892256
1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol,2TMS,isomer #2COC1=CC=C(C(O)CO[Si](C)(C)C)C=C1O[Si](C)(C)C1813.3Semi standard non polar33892256
1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol,2TMS,isomer #3COC1=CC=C(C(CO[Si](C)(C)C)O[Si](C)(C)C)C=C1O1775.6Semi standard non polar33892256
1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol,3TMS,isomer #1COC1=CC=C(C(CO[Si](C)(C)C)O[Si](C)(C)C)C=C1O[Si](C)(C)C1779.1Semi standard non polar33892256
1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol,1TBDMS,isomer #1COC1=CC=C(C(O)CO)C=C1O[Si](C)(C)C(C)(C)C2037.1Semi standard non polar33892256
1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol,1TBDMS,isomer #2COC1=CC=C(C(CO)O[Si](C)(C)C(C)(C)C)C=C1O2012.9Semi standard non polar33892256
1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol,1TBDMS,isomer #3COC1=CC=C(C(O)CO[Si](C)(C)C(C)(C)C)C=C1O2033.7Semi standard non polar33892256
1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol,2TBDMS,isomer #1COC1=CC=C(C(CO)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C2257.0Semi standard non polar33892256
1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol,2TBDMS,isomer #2COC1=CC=C(C(O)CO[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C2287.4Semi standard non polar33892256
1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol,2TBDMS,isomer #3COC1=CC=C(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1O2254.5Semi standard non polar33892256
1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol,3TBDMS,isomer #1COC1=CC=C(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C2463.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-2900000000-af4e961c7afa128f86842017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol GC-MS (3 TMS) - 70eV, Positivesplash10-0079-7149000000-ec9fa3d815a77febed452017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol 10V, Positive-QTOFsplash10-000i-0900000000-a45fdc259503612af5152016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol 20V, Positive-QTOFsplash10-00kr-0900000000-f66bc0b967e99e7f61742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol 40V, Positive-QTOFsplash10-0fka-4900000000-24b846d3e3e579d797e42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol 10V, Negative-QTOFsplash10-001i-0900000000-8e1906355852432839ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol 20V, Negative-QTOFsplash10-060r-1900000000-8acc7fa9ee0452288fe72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol 40V, Negative-QTOFsplash10-0a4i-6900000000-d20fd862be969f90cbdb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol 10V, Positive-QTOFsplash10-00kr-0900000000-cfc37e9147dfb9ba71232021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol 20V, Positive-QTOFsplash10-056r-2900000000-59428c4fbe70aa5a3ab62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol 40V, Positive-QTOFsplash10-0udi-9200000000-56754d0d01221c8ed25f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol 10V, Negative-QTOFsplash10-00si-0900000000-f938d40a9aebd9eb4c992021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol 20V, Negative-QTOFsplash10-05tp-2900000000-52a820cb1503420840412021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol 40V, Negative-QTOFsplash10-0536-8900000000-7a5d14446d6cfba010df2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013678
KNApSAcK IDNot Available
Chemspider ID149026
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound170451
PDB IDNot Available
ChEBI ID125412
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1847381
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .