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Showing metabocard for 5-hydroxy-coniferaldehyde (HMDB0304215)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 08:04:58 UTC
Update Date2021-09-24 08:04:58 UTC
HMDB IDHMDB0304215
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-hydroxy-coniferaldehyde
Description 5-hydroxy-coniferaldehyde is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 5-hydroxy-coniferaldehyde can be found in a number of food items such as tronchuda cabbage, bitter gourd, swiss chard, and bayberry, which makes 5-hydroxy-coniferaldehyde a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304215 (5-hydroxy-coniferaldehyde)

  Mrv1533004171522442D          

 14 14  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
    0.7145    2.0625    0.0000 O   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    0.8250    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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   -0.4125    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
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3D MOL for HMDB0304215 (5-hydroxy-coniferaldehyde)

HMDB0304215
     RDKit          3D
5-hydroxy-coniferaldehyde
 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.0868    2.5089    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5343    1.1684    0.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998    0.1640    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536    0.4855    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -0.4850   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1264   -0.2289   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6356    0.9703   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0671    1.2027   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8074    0.1993   -0.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2581   -1.8134   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -2.1217    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068   -3.4496    0.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362   -1.1528    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3824   -1.4413    0.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210    2.7440    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016    2.7219   -0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9925    3.1688    0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464    1.5238    0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8303   -1.0699   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963    1.8553   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382    2.2033   -0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148   -2.5988   -0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298   -4.1703   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049   -2.3842    0.3800 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
  6  7  2  3
  7  8  1  0
  8  9  2  0
  5 10  2  0
 10 11  1  0
 11 12  1  0
 11 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
  6 19  1  0
  7 20  1  0
  8 21  1  0
 10 22  1  0
 12 23  1  0
 14 24  1  0
M  END
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3D SDF for HMDB0304215 (5-hydroxy-coniferaldehyde)

  Mrv1533004171522442D          

 14 14  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
    0.7145    2.0625    0.0000 O   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    0.8250    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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   -0.4125    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304215

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
IEHPLRVWOHZKCS-UHFFFAOYSA-N

> <FORMULA>
C10H10O4

> <MOLECULAR_WEIGHT>
194.186

> <EXACT_MASS>
194.057908802

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.3052052593575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enal

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.2126680986666662

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.751134804226393

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.344526504578829

> <JCHEM_PKA_STRONGEST_BASIC>
-4.349110001607953

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
52.559500000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enal

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0304215 (5-hydroxy-coniferaldehyde)

HMDB0304215
     RDKit          3D
5-hydroxy-coniferaldehyde
 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.0868    2.5089    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5343    1.1684    0.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998    0.1640    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536    0.4855    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -0.4850   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1264   -0.2289   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6356    0.9703   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0671    1.2027   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8074    0.1993   -0.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2581   -1.8134   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -2.1217    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068   -3.4496    0.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362   -1.1528    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3824   -1.4413    0.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210    2.7440    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016    2.7219   -0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9925    3.1688    0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464    1.5238    0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8303   -1.0699   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963    1.8553   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382    2.2033   -0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148   -2.5988   -0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298   -4.1703   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049   -2.3842    0.3800 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
  6  7  2  3
  7  8  1  0
  8  9  2  0
  5 10  2  0
 10 11  1  0
 11 12  1  0
 11 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
  6 19  1  0
  7 20  1  0
  8 21  1  0
 10 22  1  0
 12 23  1  0
 14 24  1  0
M  END
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PDB for HMDB0304215 (5-hydroxy-coniferaldehyde)

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+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   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    3   14                                                  
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0304215 (5-hydroxy-coniferaldehyde)

COMPND    HMDB0304215
HETATM    1  C1  UNL     1      -2.087   2.509   0.341  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.534   1.168   0.352  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.600   0.164   0.204  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.254   0.485   0.048  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.701  -0.485  -0.101  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.126  -0.229  -0.268  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.636   0.970  -0.292  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.067   1.203  -0.461  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.807   0.199  -0.585  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.258  -1.813  -0.090  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.072  -2.122   0.064  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.507  -3.450   0.074  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.036  -1.153   0.215  1.00  0.00           C  
HETATM   14  O4  UNL     1      -3.382  -1.441   0.371  1.00  0.00           O  
HETATM   15  H1  UNL     1      -1.421   2.744   1.199  1.00  0.00           H  
HETATM   16  H2  UNL     1      -1.502   2.722  -0.585  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.993   3.169   0.371  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.046   1.524   0.045  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.830  -1.070  -0.383  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.996   1.855  -0.184  1.00  0.00           H  
HETATM   21  H7  UNL     1       4.438   2.203  -0.474  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.015  -2.599  -0.209  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.830  -4.170  -0.033  1.00  0.00           H  
HETATM   24  H10 UNL     1      -3.705  -2.384   0.380  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   10   10
CONECT    6    7    7   19
CONECT    7    8   20
CONECT    8    9    9   21
CONECT   10   11   22
CONECT   11   12   13   13
CONECT   12   23
CONECT   13   14
CONECT   14   24
END
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SMILES for HMDB0304215 (5-hydroxy-coniferaldehyde)

COC1=CC(C=CC=O)=CC(O)=C1O
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INCHI for HMDB0304215 (5-hydroxy-coniferaldehyde)

InChI=1S/C10H10O4/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-6,12-13H,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H10O4
Average Molecular Weight194.186
Monoisotopic Molecular Weight194.057908802
IUPAC Name3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enal
Traditional Name3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enal
CAS Registry NumberNot Available
SMILES
COC1=CC(C=CC=O)=CC(O)=C1O
InChI Identifier
InChI=1S/C10H10O4/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-6,12-13H,1H3
InChI KeyIEHPLRVWOHZKCS-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
  • Cinnamaldehyde
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Catechol
  • Methoxybenzene
  • Styrene
  • Phenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Ether
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Aldehyde
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
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 LocationsNot Available
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 IDFDB030570
KNApSAcK IDNot Available
Chemspider ID59696762
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound443703
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 ReferencesNot Available