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Showing metabocard for 2-Methyl-3-phenyl-2-propenal (HMDB0031566)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:44:05 UTC
Update Date2023-02-21 17:20:51 UTC
HMDB IDHMDB0031566
Secondary Accession Numbers
  • HMDB31566
Metabolite Identification
Common Name2-Methyl-3-phenyl-2-propenal
Description2-Methyl-3-phenyl-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. 2-Methyl-3-phenyl-2-propenal is a sweet, cassia, and cinnamon tasting compound. 2-Methyl-3-phenyl-2-propenal is found, on average, in the highest concentration within peppermints (Mentha X piperita). 2-Methyl-3-phenyl-2-propenal has also been detected, but not quantified in, herbs and spices. This could make 2-methyl-3-phenyl-2-propenal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methyl-3-phenyl-2-propenal.
Structure
Data?1677000051
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031566 (2-Methyl-3-phenyl-2-propenal)

  Mrv0541 05061306002D          

 11 11  0  0  0  0            999 V2000
    0.0000    3.3000    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
    1.4289    0.0000    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    0.8250    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    2.0625    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
    0.0000    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
   -0.7145    1.2375    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
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  1  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
M  END
Download

3D MOL for HMDB0031566 (2-Methyl-3-phenyl-2-propenal)

HMDB0031566
     RDKit          3D
2-Methyl-3-phenyl-2-propenal
 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.3038   -0.0917    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671    0.0667   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974    0.8075   -1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650    1.2377   -1.8949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8838   -0.4058    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248   -0.2990    0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0064   -0.6621   -0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527   -0.5220   -1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052    0.0003   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101    0.3597    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    0.2268    1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8572    0.8570    0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529   -0.8572   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4088   -0.2844    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6156    0.9947   -1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1467   -0.9224    1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777   -1.0975   -1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288   -0.8091   -2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2467    0.1059   -0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090    0.7682    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0521    0.5267    2.3603 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
  2  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  5 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
M  END
Download

3D SDF for HMDB0031566 (2-Methyl-3-phenyl-2-propenal)

  Mrv0541 05061306002D          

 11 11  0  0  0  0            999 V2000
    0.0000    3.3000    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
    1.4289    0.0000    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    0.8250    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    2.0625    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
    0.0000    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
   -0.7145    1.2375    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
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  1  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031566

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-8H,1H3/b9-7-

> <INCHI_KEY>
VLUMOWNVWOXZAU-CLFYSBASSA-N

> <FORMULA>
C10H10O

> <MOLECULAR_WEIGHT>
146.1858

> <EXACT_MASS>
146.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.403144355478886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-2-methyl-3-phenylprop-2-enal

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.3730204969999997

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.369555846210197

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
46.491600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-methyl-3-phenylprop-2-enal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031566 (2-Methyl-3-phenyl-2-propenal)

HMDB0031566
     RDKit          3D
2-Methyl-3-phenyl-2-propenal
 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.3038   -0.0917    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671    0.0667   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974    0.8075   -1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650    1.2377   -1.8949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8838   -0.4058    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248   -0.2990    0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0064   -0.6621   -0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527   -0.5220   -1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052    0.0003   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101    0.3597    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    0.2268    1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8572    0.8570    0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529   -0.8572   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4088   -0.2844    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6156    0.9947   -1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1467   -0.9224    1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777   -1.0975   -1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288   -0.8091   -2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2467    0.1059   -0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090    0.7682    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0521    0.5267    2.3603 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
  2  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  5 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
M  END
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PDB for HMDB0031566 (2-Methyl-3-phenyl-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       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   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   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3   10                                                       
CONECT    6    4   10                                                       
CONECT    7    9   10                                                       
CONECT    8    9   11                                                       
CONECT    9    1    7    8                                                  
CONECT   10    5    6    7                                                  
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0031566 (2-Methyl-3-phenyl-2-propenal)

COMPND    HMDB0031566
HETATM    1  C1  UNL     1      -3.304  -0.092   0.403  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.867   0.067  -0.002  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.597   0.807  -1.210  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.565   1.238  -1.895  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.884  -0.406   0.729  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.525  -0.299   0.403  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.006  -0.662  -0.833  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.353  -0.522  -1.172  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.205   0.000  -0.217  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.710   0.360   1.021  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.385   0.227   1.370  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.857   0.857   0.194  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.753  -0.857  -0.248  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.409  -0.284   1.476  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.616   0.995  -1.530  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.147  -0.922   1.657  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.378  -1.097  -1.616  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.729  -0.809  -2.146  1.00  0.00           H  
HETATM   19  H8  UNL     1       4.247   0.106  -0.488  1.00  0.00           H  
HETATM   20  H9  UNL     1       3.409   0.768   1.745  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.052   0.527   2.360  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    5    5
CONECT    3    4    4   15
CONECT    5    6   16
CONECT    6    7    7   11
CONECT    7    8   17
CONECT    8    9    9   18
CONECT    9   10   19
CONECT   10   11   11   20
CONECT   11   21
END
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SMILES for HMDB0031566 (2-Methyl-3-phenyl-2-propenal)

C\C(C=O)=C\C1=CC=CC=C1
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INCHI for HMDB0031566 (2-Methyl-3-phenyl-2-propenal)

InChI=1S/C10H10O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-8H,1H3/b9-7-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Methyl-3-phenylacroleinHMDB
2-Methyl-3-phenylacrylaldehydeHMDB
2-MethylcinnamaldehydeHMDB
3-Phenyl-2-methylacroleinHMDB
a-Methylcinnamaldehyde, 8ciHMDB
alpha-Methyl cinnamaldehydeHMDB
alpha-MethylcinnamaldehydeHMDB
alpha-Methylcinnamic aldehydeHMDB
FEMA 2697HMDB
Methyl cinnamic aldehydeHMDB
Chemical FormulaC10H10O
Average Molecular Weight146.1858
Monoisotopic Molecular Weight146.073164942
IUPAC Name(2Z)-2-methyl-3-phenylprop-2-enal
Traditional Name(2Z)-2-methyl-3-phenylprop-2-enal
CAS Registry Number101-39-3
SMILES
C\C(C=O)=C\C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H10O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-8H,1H3/b9-7-
InChI KeyVLUMOWNVWOXZAU-CLFYSBASSA-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
  • 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
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
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 Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008181
KNApSAcK IDC00056330
Chemspider ID4510994
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5354896
PDB IDNot Available
ChEBI ID89992
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.. .