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Showing metabocard for 3-(4-Hydroxy-2-methoxyphenyl)-2-propenal (HMDB0039471)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:56:15 UTC
Update Date2023-02-21 17:26:59 UTC
HMDB IDHMDB0039471
Secondary Accession Numbers
  • HMDB39471
Metabolite Identification
Common Name3-(4-Hydroxy-2-methoxyphenyl)-2-propenal
Description3-(4-Hydroxy-2-methoxyphenyl)-2-propenal 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. 3-(4-Hydroxy-2-methoxyphenyl)-2-propenal has been detected, but not quantified in, fats and oils and herbs and spices. This could make 3-(4-hydroxy-2-methoxyphenyl)-2-propenal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-(4-Hydroxy-2-methoxyphenyl)-2-propenal.
Structure
Data?1677000419
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039471 (3-(4-Hydroxy-2-methoxyphenyl)-2-propenal)

  Mrv0541 05061311102D          

 13 13  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
    0.0000   -1.6500    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
    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   -2.4750    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   -0.4125    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
   -0.7145   -2.8875    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
   -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
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  2  0  0  0  0
 12  9  1  0  0  0  0
 13  1  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
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3D MOL for HMDB0039471 (3-(4-Hydroxy-2-methoxyphenyl)-2-propenal)

HMDB0039471
     RDKit          3D
3-(4-Hydroxy-2-methoxyphenyl)-2-propenal
 23 23  0  0  0  0  0  0  0  0999 V2000
   -1.3488    2.7479   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987    1.8422   -0.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6211    0.5148    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9380    0.1062   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2598   -1.2083    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780   -1.6710    0.2193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2265   -2.0806    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111   -1.6784    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4318   -0.3707    0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    0.1563    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541   -0.5795    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798    0.0184    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2135   -0.6557    0.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9874    2.3522   -1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437    2.8459    0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873    3.7355   -0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7276    0.8164   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135   -2.0213   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482   -3.1177    0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -2.3906    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652    1.2018    0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617   -1.6354    0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2762    1.0717    0.3043 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  9  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
M  END
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3D SDF for HMDB0039471 (3-(4-Hydroxy-2-methoxyphenyl)-2-propenal)

  Mrv0541 05061311102D          

 13 13  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
    0.0000   -1.6500    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
    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   -2.4750    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   -0.4125    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
   -0.7145   -2.8875    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
   -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
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  2  0  0  0  0
 12  9  1  0  0  0  0
 13  1  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039471

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O3/c1-13-10-7-9(12)5-4-8(10)3-2-6-11/h2-7,12H,1H3/b3-2+

> <INCHI_KEY>
MRCGVXARHKOYKU-NSCUHMNNSA-N

> <FORMULA>
C10H10O3

> <MOLECULAR_WEIGHT>
178.1846

> <EXACT_MASS>
178.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.317848559897744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(4-hydroxy-2-methoxyphenyl)prop-2-enal

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.5162334203333336

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.123834710494192

> <JCHEM_PKA_STRONGEST_BASIC>
-4.437328363190289

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
50.57860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(4-hydroxy-2-methoxyphenyl)prop-2-enal

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0039471 (3-(4-Hydroxy-2-methoxyphenyl)-2-propenal)

HMDB0039471
     RDKit          3D
3-(4-Hydroxy-2-methoxyphenyl)-2-propenal
 23 23  0  0  0  0  0  0  0  0999 V2000
   -1.3488    2.7479   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987    1.8422   -0.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6211    0.5148    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9380    0.1062   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2598   -1.2083    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780   -1.6710    0.2193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2265   -2.0806    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111   -1.6784    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4318   -0.3707    0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    0.1563    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541   -0.5795    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798    0.0184    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2135   -0.6557    0.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9874    2.3522   -1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437    2.8459    0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873    3.7355   -0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7276    0.8164   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135   -2.0213   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482   -3.1177    0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -2.3906    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652    1.2018    0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617   -1.6354    0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2762    1.0717    0.3043 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  9  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
M  END
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PDB for HMDB0039471 (3-(4-Hydroxy-2-methoxyphenyl)-2-propenal)

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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   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  -0.770   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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2    3    6                                                       
CONECT    3    2    8                                                       
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    2   11                                                       
CONECT    7    9   10                                                       
CONECT    8    3    4   10                                                  
CONECT    9    5    7   12                                                  
CONECT   10    7    8   13                                                  
CONECT   11    6                                                            
CONECT   12    9                                                            
CONECT   13    1   10                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0039471 (3-(4-Hydroxy-2-methoxyphenyl)-2-propenal)

COMPND    HMDB0039471
HETATM    1  C1  UNL     1      -1.349   2.748  -0.492  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.299   1.842  -0.223  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.621   0.515   0.018  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.938   0.106  -0.006  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.260  -1.208   0.233  1.00  0.00           C  
HETATM    6  O2  UNL     1      -3.578  -1.671   0.219  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.227  -2.081   0.493  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.111  -1.678   0.521  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.432  -0.371   0.283  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.785   0.156   0.287  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.854  -0.579   0.522  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.180   0.018   0.509  1.00  0.00           C  
HETATM   13  O3  UNL     1       5.214  -0.656   0.729  1.00  0.00           O  
HETATM   14  H1  UNL     1      -1.987   2.352  -1.334  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.044   2.846   0.387  1.00  0.00           H  
HETATM   16  H3  UNL     1      -0.987   3.735  -0.816  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.728   0.816  -0.214  1.00  0.00           H  
HETATM   18  H5  UNL     1      -4.013  -2.021  -0.643  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.448  -3.118   0.685  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.901  -2.391   0.729  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.965   1.202   0.090  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.762  -1.635   0.728  1.00  0.00           H  
HETATM   23  H10 UNL     1       4.276   1.072   0.304  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   17
CONECT    5    6    7    7
CONECT    6   18
CONECT    7    8   19
CONECT    8    9    9   20
CONECT    9   10
CONECT   10   11   11   21
CONECT   11   12   22
CONECT   12   13   13   23
END
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SMILES for HMDB0039471 (3-(4-Hydroxy-2-methoxyphenyl)-2-propenal)

COC1=C(\C=C\C=O)C=CC(O)=C1
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INCHI for HMDB0039471 (3-(4-Hydroxy-2-methoxyphenyl)-2-propenal)

InChI=1S/C10H10O3/c1-13-10-7-9(12)5-4-8(10)3-2-6-11/h2-7,12H,1H3/b3-2+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2E)-3-(4-Hydroxy-2-methoxyphenyl)-2-propenalHMDB
4-Hydroxy-2-methoxycinnamaldehydeHMDB
Ethyl 3-(4-methyl-2-oxo-1(2H)-quinolinyl)acrylateHMDB
Chemical FormulaC10H10O3
Average Molecular Weight178.1846
Monoisotopic Molecular Weight178.062994186
IUPAC Name(2E)-3-(4-hydroxy-2-methoxyphenyl)prop-2-enal
Traditional Name(2E)-3-(4-hydroxy-2-methoxyphenyl)prop-2-enal
CAS Registry Number127321-19-1
SMILES
COC1=C(\C=C\C=O)C=CC(O)=C1
InChI Identifier
InChI=1S/C10H10O3/c1-13-10-7-9(12)5-4-8(10)3-2-6-11/h2-7,12H,1H3/b3-2+
InChI KeyMRCGVXARHKOYKU-NSCUHMNNSA-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
  • Cinnamaldehyde
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Styrene
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Ether
  • Hydrocarbon derivative
  • Carbonyl group
  • Aldehyde
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen 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
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB019075
KNApSAcK IDNot Available
Chemspider ID4524357
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5374604
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .