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Showing metabocard for 3-(4-Methylphenyl)-2-propenal (HMDB0029640)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:43 UTC
Update Date2023-02-21 17:18:55 UTC
HMDB IDHMDB0029640
Secondary Accession Numbers
  • HMDB29640
Metabolite Identification
Common Name3-(4-Methylphenyl)-2-propenal
Description3-(4-Methylphenyl)-2-propenal belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal. 3-(4-Methylphenyl)-2-propenal is a cinnamon and spicy tasting compound. Based on a literature review very few articles have been published on 3-(4-Methylphenyl)-2-propenal.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029640 (3-(4-Methylphenyl)-2-propenal)

  Mrv0541 02241220162D          

 11 11  0  0  0  0            999 V2000
   -1.7239   -0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823   -0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605   -0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605   -0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021   -0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239   -0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457   -0.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605    0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823    0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239    0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457    0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029640 (3-(4-Methylphenyl)-2-propenal)

HMDB0029640
     RDKit          3D
3-(4-Methylphenyl)-2-propenal
 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.6532    0.4644   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748    0.2719   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097   -0.7469   -0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729   -0.9710   -0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5662   -0.1552   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025   -0.4187   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725    0.2958    0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2908   -0.0551    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772    0.5740    1.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    0.8443    0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3831    1.0962    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0031    0.3926   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181   -0.3544    0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9508    1.4691    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319   -1.4108   -1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1778   -1.7615   -1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3805   -1.2496   -0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411    1.1268    1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899   -0.8759   -0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6104    1.4922    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994    1.9073    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5 10  1  0
 10 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
 10 20  1  0
 11 21  1  0
M  END
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3D SDF for HMDB0029640 (3-(4-Methylphenyl)-2-propenal)

  Mrv0541 02241220162D          

 11 11  0  0  0  0            999 V2000
   -1.7239   -0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823   -0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605   -0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605   -0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021   -0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239   -0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457   -0.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605    0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823    0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239    0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457    0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029640

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(\C=C\C=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O/c1-9-4-6-10(7-5-9)3-2-8-11/h2-8H,1H3/b3-2+

> <INCHI_KEY>
DKOUYOVAEBQFHU-NSCUHMNNSA-N

> <FORMULA>
C10H10O

> <MOLECULAR_WEIGHT>
146.1858

> <EXACT_MASS>
146.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.70105287026464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.4908913970000004

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3636693642164515

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
47.1757

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0029640 (3-(4-Methylphenyl)-2-propenal)

HMDB0029640
     RDKit          3D
3-(4-Methylphenyl)-2-propenal
 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.6532    0.4644   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748    0.2719   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097   -0.7469   -0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729   -0.9710   -0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5662   -0.1552   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025   -0.4187   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725    0.2958    0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2908   -0.0551    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772    0.5740    1.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    0.8443    0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3831    1.0962    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0031    0.3926   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181   -0.3544    0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9508    1.4691    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319   -1.4108   -1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1778   -1.7615   -1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3805   -1.2496   -0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411    1.1268    1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899   -0.8759   -0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6104    1.4922    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994    1.9073    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5 10  1  0
 10 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
 10 20  1  0
 11 21  1  0
M  END
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PDB for HMDB0029640 (3-(4-Methylphenyl)-2-propenal)

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  C   UNK     0      -3.218  -0.748   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.020  -1.496   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.673  -0.748   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.673  -1.496   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.871  -0.748   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.218  -1.496   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.565  -0.748   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.673   0.748   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.020   1.496   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.218   0.748   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.565   1.496   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    3    9                                                       
CONECT    9    8   10                                                       
CONECT   10    1    9   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0029640 (3-(4-Methylphenyl)-2-propenal)

COMPND    HMDB0029640
HETATM    1  C1  UNL     1      -3.653   0.464  -0.174  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.175   0.272  -0.135  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.610  -0.747  -0.881  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.273  -0.971  -0.886  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.566  -0.155  -0.119  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.003  -0.419  -0.143  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.873   0.296   0.547  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.291  -0.055   0.450  1.00  0.00           C  
HETATM    9  O1  UNL     1       5.177   0.574   1.073  1.00  0.00           O  
HETATM   10  C9  UNL     1      -0.012   0.844   0.610  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.383   1.096   0.632  1.00  0.00           C  
HETATM   12  H1  UNL     1      -4.003   0.393  -1.242  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.118  -0.354   0.376  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.951   1.469   0.172  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.232  -1.411  -1.497  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.178  -1.761  -1.464  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.380  -1.250  -0.762  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.541   1.127   1.172  1.00  0.00           H  
HETATM   19  H8  UNL     1       4.590  -0.876  -0.171  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.610   1.492   1.213  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.799   1.907   1.231  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   11
CONECT    3    4   15
CONECT    4    5    5   16
CONECT    5    6   10
CONECT    6    7    7   17
CONECT    7    8   18
CONECT    8    9    9   19
CONECT   10   11   11   20
CONECT   11   21
END
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SMILES for HMDB0029640 (3-(4-Methylphenyl)-2-propenal)

CC1=CC=C(\C=C\C=O)C=C1
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INCHI for HMDB0029640 (3-(4-Methylphenyl)-2-propenal)

InChI=1S/C10H10O/c1-9-4-6-10(7-5-9)3-2-8-11/h2-8H,1H3/b3-2+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2E)-3-(4-Methylphenyl)-2-propenalHMDB
3-(P-Methylphenyl)propenalHMDB
3-P-TolylacroleinHMDB
3-P-TolylacrylaldehydeHMDB
3-P-Tolylprop-2-enalHMDB
3-P-TolylpropenalHMDB
4-MethylcinnamaldehydeHMDB
FEMA 3640HMDB
P-Methyl-cinnamaldehydeHMDB
P-MethylcinnamaldehydeHMDB
P-Methylcinnamaldehyde, 8ciHMDB
Chemical FormulaC10H10O
Average Molecular Weight146.1858
Monoisotopic Molecular Weight146.073164942
IUPAC Name(2E)-3-(4-methylphenyl)prop-2-enal
Traditional Name(2E)-3-(4-methylphenyl)prop-2-enal
CAS Registry Number1504-75-2
SMILES
CC1=CC=C(\C=C\C=O)C=C1
InChI Identifier
InChI=1S/C10H10O/c1-9-4-6-10(7-5-9)3-2-8-11/h2-8H,1H3/b3-2+
InChI KeyDKOUYOVAEBQFHU-NSCUHMNNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamaldehydes
Sub ClassNot Available
Direct ParentCinnamaldehydes
Alternative Parents
Substituents
  • Cinnamaldehyde
  • Styrene
  • Toluene
  • Benzenoid
  • Monocyclic benzene moiety
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point41.5 °CNot Available
Boiling Point154.00 °C. @ 25.00 mm HgThe Good Scents Company Information System
Water Solubility752.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.583 (est)The Good Scents Company Information System
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 IDFDB000810
KNApSAcK IDNot Available
Chemspider ID4522224
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5371802
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1032331
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.. .