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Showing metabocard for 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid (HMDB0037644)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:53:37 UTC
Update Date2023-02-21 17:25:55 UTC
HMDB IDHMDB0037644
Secondary Accession Numbers
  • HMDB37644
Metabolite Identification
Common Name3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid
Description3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated. 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid has been detected, but not quantified in, common wheats (Triticum aestivum). This could make 3-(2-hydroxy-3-methoxyphenyl)-2-propenoic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid.
Structure
Data?1677000355
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037644 (3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid)


  Mrv0541 05061309552D          

 14 14  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
    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037644 (3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid)

HMDB0037644
     RDKit          3D
3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid
 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.2166   -1.5145   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9627   -1.5355   -1.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514   -0.5183   -0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640    0.6470   -0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934    1.6234    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449    1.4687    0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591    0.3074    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    0.1139    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609    1.0220    1.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149    0.7488    2.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795    1.6045    2.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329   -0.4338    1.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928   -0.7014   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612   -1.8711   -0.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747   -0.8475   -3.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4793   -2.5790   -2.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9681   -1.1497   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1438    0.7383   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355    2.5457    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0545    2.2601    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -0.7971    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808    1.9695    1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6698   -1.0344    2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622   -2.0670   -0.3255 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
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  7 13  2  0
 13 14  1  0
 13  3  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  8 21  1  0
  9 22  1  0
 12 23  1  0
 14 24  1  0
M  END
Download

3D SDF for HMDB0037644 (3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid)


  Mrv0541 05061309552D          

 14 14  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
    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037644

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC(\C=C\C(O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O4/c1-14-8-4-2-3-7(10(8)13)5-6-9(11)12/h2-6,13H,1H3,(H,11,12)/b6-5+

> <INCHI_KEY>
VZFPHVWLPRCAGD-AATRIKPKSA-N

> <FORMULA>
C10H10O4

> <MOLECULAR_WEIGHT>
194.184

> <EXACT_MASS>
194.057908808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.20788006312282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.6748496726666668

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.85545167127242

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.795890735628311

> <JCHEM_PKA_STRONGEST_BASIC>
-4.893280807747998

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
51.504000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0037644 (3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid)

HMDB0037644
     RDKit          3D
3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid
 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.2166   -1.5145   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9627   -1.5355   -1.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514   -0.5183   -0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640    0.6470   -0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934    1.6234    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449    1.4687    0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591    0.3074    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    0.1139    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609    1.0220    1.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149    0.7488    2.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795    1.6045    2.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329   -0.4338    1.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928   -0.7014   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612   -1.8711   -0.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747   -0.8475   -3.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4793   -2.5790   -2.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9681   -1.1497   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1438    0.7383   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355    2.5457    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0545    2.2601    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -0.7971    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808    1.9695    1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6698   -1.0344    2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622   -2.0670   -0.3255 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
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  7 13  2  0
 13 14  1  0
 13  3  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  8 21  1  0
  9 22  1  0
 12 23  1  0
 14 24  1  0
M  END
Download

PDB for HMDB0037644 (3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid)

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       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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2    3    4                                                       
CONECT    3    2    7                                                       
CONECT    4    2    8                                                       
CONECT    5    6    7                                                       
CONECT    6    5    9                                                       
CONECT    7    3    5   10                                                  
CONECT    8    4   10   14                                                  
CONECT    9    6   11   12                                                  
CONECT   10    7    8   13                                                  
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13   10                                                            
CONECT   14    1    8                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0037644 (3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid)

COMPND    HMDB0037644
HETATM    1  C1  UNL     1      -3.217  -1.515  -2.364  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.963  -1.535  -1.739  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.451  -0.518  -0.959  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.164   0.647  -0.723  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.593   1.623   0.066  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.345   1.469   0.620  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.359   0.307   0.382  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.687   0.114   0.957  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.261   1.022   1.712  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.615   0.749   2.259  1.00  0.00           C  
HETATM   11  O2  UNL     1       4.180   1.604   2.983  1.00  0.00           O  
HETATM   12  O3  UNL     1       4.233  -0.434   1.967  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.193  -0.701  -0.414  1.00  0.00           C  
HETATM   14  O4  UNL     1       0.461  -1.871  -0.682  1.00  0.00           O  
HETATM   15  H1  UNL     1      -3.275  -0.847  -3.241  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.479  -2.579  -2.623  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.968  -1.150  -1.633  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.144   0.738  -1.173  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.136   2.546   0.264  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.054   2.260   1.228  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.264  -0.797   0.782  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.781   1.970   1.954  1.00  0.00           H  
HETATM   23  H9  UNL     1       4.670  -1.034   2.672  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.362  -2.067  -0.326  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   18
CONECT    5    6    6   19
CONECT    6    7   20
CONECT    7    8   13   13
CONECT    8    9    9   21
CONECT    9   10   22
CONECT   10   11   11   12
CONECT   12   23
CONECT   13   14
CONECT   14   24
END
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SMILES for HMDB0037644 (3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid)

COC1=CC=CC(\C=C\C(O)=O)=C1O
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INCHI for HMDB0037644 (3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid)

InChI=1S/C10H10O4/c1-14-8-4-2-3-7(10(8)13)5-6-9(11)12/h2-6,13H,1H3,(H,11,12)/b6-5+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-(2-Hydroxy-3-methoxyphenyl)-2-propenoateGenerator
2-Hydroxy-3-methoxycinnamic acidHMDB
3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid, 9ciHMDB
O-Ferulic acidHMDB
Orthoferulic acidHMDB
(2E)-3-(2-Hydroxy-3-methoxyphenyl)prop-2-enoateGenerator
O-FerulateGenerator
Chemical FormulaC10H10O4
Average Molecular Weight194.184
Monoisotopic Molecular Weight194.057908808
IUPAC Name(2E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoic acid
Traditional Name(2E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CAS Registry Number3626-94-6
SMILES
COC1=CC=CC(\C=C\C(O)=O)=C1O
InChI Identifier
InChI=1S/C10H10O4/c1-14-8-4-2-3-7(10(8)13)5-6-9(11)12/h2-6,13H,1H3,(H,11,12)/b6-5+
InChI KeyVZFPHVWLPRCAGD-AATRIKPKSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassHydroxycinnamic acids and derivatives
Direct ParentHydroxycinnamic acids
Alternative Parents
Substituents
  • Cinnamic acid
  • Coumaric acid or derivatives
  • Hydroxycinnamic acid
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Styrene
  • Phenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Ether
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point183 - 184 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility7191 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.08 g/LALOGPS
logP1.74ALOGPS
logP1.67ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)3.8ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity51.5 m³·mol⁻¹ChemAxon
Polarizability19.21 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
DeepCCS[M+H]+144.32630932474
DeepCCS[M-H]-141.72330932474
DeepCCS[M-2H]-177.25930932474
DeepCCS[M+Na]+152.69630932474
AllCCS[M+H]+142.132859911
AllCCS[M+H-H2O]+137.932859911
AllCCS[M+NH4]+146.032859911
AllCCS[M+Na]+147.132859911
AllCCS[M-H]-140.332859911
AllCCS[M+Na-2H]-140.932859911
AllCCS[M+HCOO]-141.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.33 minutes32390414
Predicted by Siyang on May 30, 202210.286 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.22 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid31.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1541.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid308.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid121.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid177.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid90.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid415.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid368.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)121.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid919.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid335.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid984.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid224.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid337.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate457.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA257.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water80.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acidCOC1=CC=CC(\C=C\C(O)=O)=C1O3404.4Standard polar33892256
3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acidCOC1=CC=CC(\C=C\C(O)=O)=C1O1816.3Standard non polar33892256
3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acidCOC1=CC=CC(\C=C\C(O)=O)=C1O1859.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid,1TMS,isomer #1COC1=CC=CC(/C=C/C(=O)O[Si](C)(C)C)=C1O1988.6Semi standard non polar33892256
3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid,1TMS,isomer #2COC1=CC=CC(/C=C/C(=O)O)=C1O[Si](C)(C)C1971.9Semi standard non polar33892256
3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid,2TMS,isomer #1COC1=CC=CC(/C=C/C(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C2000.9Semi standard non polar33892256
3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid,1TBDMS,isomer #1COC1=CC=CC(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)=C1O2238.8Semi standard non polar33892256
3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid,1TBDMS,isomer #2COC1=CC=CC(/C=C/C(=O)O)=C1O[Si](C)(C)C(C)(C)C2274.9Semi standard non polar33892256
3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid,2TBDMS,isomer #1COC1=CC=CC(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C2515.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-004m-0900000000-e7de9cfa895e19d3fdd32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid GC-MS (2 TMS) - 70eV, Positivesplash10-00di-7494000000-7d3805761509b289208e2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid 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 - 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid 10V, Positive-QTOFsplash10-002b-0900000000-b2737e2bb2b3e29d1c2d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid 20V, Positive-QTOFsplash10-0002-1900000000-f08a169de3bec4e33b422016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid 40V, Positive-QTOFsplash10-00vi-9800000000-ef30f17684674bad19952016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid 10V, Negative-QTOFsplash10-0006-0900000000-6d81c5b753e9fb1528062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid 20V, Negative-QTOFsplash10-0006-0900000000-f7079d7a24d15f4eaabd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid 40V, Negative-QTOFsplash10-0564-2900000000-de98d89bab6dc657443f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid 10V, Positive-QTOFsplash10-002b-0900000000-97ce251989919a56b8692021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid 20V, Positive-QTOFsplash10-0002-0900000000-43e9cd0a4c68c7d83c9c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid 40V, Positive-QTOFsplash10-01ba-7900000000-aefd94e0ed8c4e65f01f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid 10V, Negative-QTOFsplash10-0002-0900000000-2bddd554f2682b7c0b412021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid 20V, Negative-QTOFsplash10-001i-0900000000-21fb08b2b2af109ffe262021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Hydroxy-3-methoxyphenyl)-2-propenoic acid 40V, Negative-QTOFsplash10-001i-0900000000-8487a6507ca1e209de5d2021-09-25Wishart 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+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 IDFDB016760
KNApSAcK IDNot Available
Chemspider ID4575887
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5463156
PDB IDNot Available
ChEBI ID173938
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1862801
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.. .