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Showing metabocard for Propiovanillone (HMDB0302681)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 19:42:52 UTC
Update Date2021-09-23 19:42:52 UTC
HMDB IDHMDB0302681
Secondary Accession NumbersNone
Metabolite Identification
Common NamePropiovanillone
DescriptionPropiovanillone is a member of the class of compounds known as alkyl-phenylketones. Alkyl-phenylketones are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Propiovanillone is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Propiovanillone can be found in sunflower, which makes propiovanillone a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302681 (Propiovanillone)

  Mrv0541 02241221192D          

 13 13  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   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
    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 O   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
    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 O   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    0.8250    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302681 (Propiovanillone)

HMDB0302681
     RDKit          3D
Propiovanillone
 25 25  0  0  0  0  0  0  0  0999 V2000
    3.7438    1.1117    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521    0.9053   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8503   -0.4265    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060   -1.2116    0.8290 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325   -0.7811    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214   -2.0136    0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109   -2.3616    0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391   -1.4420    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5597   -1.8270    0.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8468   -0.2130   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588    0.6794   -0.6598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871    1.9533   -1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174    0.1108   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0904    0.5207    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9628    2.1765    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2266    0.7459   -0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630    1.7302    0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8956    0.9883   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237   -2.7429    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580   -3.3269    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8839   -2.7082    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4892    2.0666   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536    2.7230   -0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2345    2.2803   -1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1292    1.0624   -0.4775 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  6 19  1  0
  7 20  1  0
  9 21  1  0
 12 22  1  0
 12 23  1  0
 12 24  1  0
 13 25  1  0
M  END
Download

3D SDF for HMDB0302681 (Propiovanillone)

  Mrv0541 02241221192D          

 13 13  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   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
    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 O   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
    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 O   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    0.8250    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302681

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O3/c1-3-8(11)7-4-5-9(12)10(6-7)13-2/h4-6,12H,3H2,1-2H3

> <INCHI_KEY>
FBGXENQFSMMBNY-UHFFFAOYSA-N

> <FORMULA>
C10H12O3

> <MOLECULAR_WEIGHT>
180.2005

> <EXACT_MASS>
180.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.852258372064536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-hydroxy-3-methoxyphenyl)propan-1-one

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.7701925943333332

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.14659936447475

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.265947094589539

> <JCHEM_PKA_STRONGEST_BASIC>
-4.897218593784029

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
49.531800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-hydroxy-3-methoxyphenyl)propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302681 (Propiovanillone)

HMDB0302681
     RDKit          3D
Propiovanillone
 25 25  0  0  0  0  0  0  0  0999 V2000
    3.7438    1.1117    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521    0.9053   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8503   -0.4265    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060   -1.2116    0.8290 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325   -0.7811    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214   -2.0136    0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109   -2.3616    0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391   -1.4420    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5597   -1.8270    0.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8468   -0.2130   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588    0.6794   -0.6598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871    1.9533   -1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174    0.1108   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0904    0.5207    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9628    2.1765    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2266    0.7459   -0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630    1.7302    0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8956    0.9883   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237   -2.7429    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580   -3.3269    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8839   -2.7082    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4892    2.0666   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536    2.7230   -0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2345    2.2803   -1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1292    1.0624   -0.4775 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  6 19  1  0
  7 20  1  0
  9 21  1  0
 12 22  1  0
 12 23  1  0
 12 24  1  0
 13 25  1  0
M  END
Download

PDB for HMDB0302681 (Propiovanillone)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   3.850   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   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  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.001  -2.310   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  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    3                                                       
CONECT   12    2   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0302681 (Propiovanillone)

COMPND    HMDB0302681
HETATM    1  C1  UNL     1       3.744   1.112   0.003  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.252   0.905  -0.105  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.850  -0.427   0.394  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.706  -1.212   0.829  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.432  -0.781   0.357  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.021  -2.014   0.813  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.311  -2.362   0.784  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.239  -1.442   0.284  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.560  -1.827   0.272  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.847  -0.213  -0.173  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.759   0.679  -0.660  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.487   1.953  -1.151  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.517   0.111  -0.135  1.00  0.00           C  
HETATM   14  H1  UNL     1       4.090   0.521   0.889  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.963   2.176   0.210  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.227   0.746  -0.927  1.00  0.00           H  
HETATM   17  H4  UNL     1       1.763   1.730   0.454  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.896   0.988  -1.158  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.724  -2.743   1.205  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.658  -3.327   1.138  1.00  0.00           H  
HETATM   21  H8  UNL     1      -3.884  -2.708   0.594  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.489   2.067  -1.617  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.554   2.723  -0.347  1.00  0.00           H  
HETATM   24  H11 UNL     1      -3.235   2.280  -1.931  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.129   1.062  -0.477  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4    4    5
CONECT    5    6    6   13
CONECT    6    7   19
CONECT    7    8    8   20
CONECT    8    9   10
CONECT    9   21
CONECT   10   11   13   13
CONECT   11   12
CONECT   12   22   23   24
CONECT   13   25
END
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SMILES for HMDB0302681 (Propiovanillone)

CCC(=O)C1=CC(OC)=C(O)C=C1
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INCHI for HMDB0302681 (Propiovanillone)

InChI=1S/C10H12O3/c1-3-8(11)7-4-5-9(12)10(6-7)13-2/h4-6,12H,3H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H12O3
Average Molecular Weight180.2005
Monoisotopic Molecular Weight180.07864425
IUPAC Name1-(4-hydroxy-3-methoxyphenyl)propan-1-one
Traditional Name1-(4-hydroxy-3-methoxyphenyl)propan-1-one
CAS Registry NumberNot Available
SMILES
CCC(=O)C1=CC(OC)=C(O)C=C1
InChI Identifier
InChI=1S/C10H12O3/c1-3-8(11)7-4-5-9(12)10(6-7)13-2/h4-6,12H,3H2,1-2H3
InChI KeyFBGXENQFSMMBNY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Methoxyphenol
  • Phenylpropane
  • Anisole
  • Benzoyl
  • Phenoxy compound
  • Phenol ether
  • Aryl alkyl ketone
  • Methoxybenzene
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Ether
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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 IDFDB005737
KNApSAcK IDNot Available
Chemspider ID15007
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15782
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