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Showing metabocard for 2-(4-Methylphenyl)propanal (HMDB0033382)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:05:53 UTC
Update Date2023-02-21 17:23:18 UTC
HMDB IDHMDB0033382
Secondary Accession Numbers
  • HMDB33382
Metabolite Identification
Common Name2-(4-Methylphenyl)propanal
Description2-(4-Methylphenyl)propanal, also known as 4-methylhydratropaldehyde or 2-(p-tolyl)propionic aldehyde, belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a small amount of articles have been published on 2-(4-Methylphenyl)propanal.
Structure
Data?1677000198
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033382 (2-(4-Methylphenyl)propanal)

  Mrv0541 05061307052D          

 11 11  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    2.4750    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
    1.4289    2.4750    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    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    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  1  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
M  END
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3D MOL for HMDB0033382 (2-(4-Methylphenyl)propanal)

HMDB0033382
     RDKit          3D
2-(4-Methylphenyl)propanal
 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6329   -0.0693   -0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637   -0.0052   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547    0.7334    0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    0.8023    0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737    0.1087    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454    0.1136    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704    0.7198   -0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735   -1.2307    0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956   -1.7292   -0.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -0.6338   -0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2662   -0.6934   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0203    0.9826   -0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153   -0.3234   -1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568   -0.7904    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3589    1.2810    1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0934    1.3837    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332    0.7645    1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7439    0.4781   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0977    0.4917   -1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6028    1.8389   -0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207   -1.7482    1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340   -1.1967   -1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845   -1.2779   -1.9625 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  1  0
  6  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
  7 19  1  0
  7 20  1  0
  8 21  1  0
 10 22  1  0
 11 23  1  0
M  END
Download

3D SDF for HMDB0033382 (2-(4-Methylphenyl)propanal)

  Mrv0541 05061307052D          

 11 11  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    2.4750    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
    1.4289    2.4750    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    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    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  1  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033382

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O/c1-8-3-5-10(6-4-8)9(2)7-11/h3-7,9H,1-2H3

> <INCHI_KEY>
JTZWVKUZBNHSSW-UHFFFAOYSA-N

> <FORMULA>
C10H12O

> <MOLECULAR_WEIGHT>
148.2017

> <EXACT_MASS>
148.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.078973355621955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-methylphenyl)propanal

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.5087855206666667

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.607620176744135

> <JCHEM_PKA_STRONGEST_BASIC>
-7.12012532925567

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
46.05590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylhydratropaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033382 (2-(4-Methylphenyl)propanal)

HMDB0033382
     RDKit          3D
2-(4-Methylphenyl)propanal
 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6329   -0.0693   -0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637   -0.0052   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547    0.7334    0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    0.8023    0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737    0.1087    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454    0.1136    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704    0.7198   -0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735   -1.2307    0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956   -1.7292   -0.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -0.6338   -0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2662   -0.6934   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0203    0.9826   -0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153   -0.3234   -1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568   -0.7904    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3589    1.2810    1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0934    1.3837    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332    0.7645    1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7439    0.4781   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0977    0.4917   -1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6028    1.8389   -0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207   -1.7482    1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340   -1.1967   -1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845   -1.2779   -1.9625 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  1  0
  6  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
  7 19  1  0
  7 20  1  0
  8 21  1  0
 10 22  1  0
 11 23  1  0
M  END
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PDB for HMDB0033382 (2-(4-Methylphenyl)propanal)

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   4.620   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       2.667   4.620   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   3.850   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       2.667   6.160   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3    5    8                                                       
CONECT    4    6    8                                                       
CONECT    5    3   10                                                       
CONECT    6    4   10                                                       
CONECT    7    9   11                                                       
CONECT    8    1    3    4                                                  
CONECT    9    2    7   10                                                  
CONECT   10    5    6    9                                                  
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0033382 (2-(4-Methylphenyl)propanal)

COMPND    HMDB0033382
HETATM    1  C1  UNL     1       3.633  -0.069  -0.621  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.164  -0.005  -0.339  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.655   0.733   0.707  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.306   0.802   0.979  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.574   0.109   0.177  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.045   0.114   0.380  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.670   0.720  -0.841  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.573  -1.231   0.689  1.00  0.00           C  
HETATM    9  O1  UNL     1      -3.396  -1.729  -0.044  1.00  0.00           O  
HETATM   10  C9  UNL     1      -0.075  -0.634  -0.874  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.266  -0.693  -1.132  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.020   0.983  -0.501  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.815  -0.323  -1.683  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.157  -0.790   0.012  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.359   1.281   1.339  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.093   1.384   1.803  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.233   0.764   1.268  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.744   0.478  -0.948  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.098   0.492  -1.776  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.603   1.839  -0.725  1.00  0.00           H  
HETATM   21  H10 UNL     1      -2.221  -1.748   1.561  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.734  -1.197  -1.532  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.684  -1.278  -1.962  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    8   17
CONECT    7   18   19   20
CONECT    8    9    9   21
CONECT   10   11   11   22
CONECT   11   23
END
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SMILES for HMDB0033382 (2-(4-Methylphenyl)propanal)

CC(C=O)C1=CC=C(C)C=C1
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INCHI for HMDB0033382 (2-(4-Methylphenyl)propanal)

InChI=1S/C10H12O/c1-8-3-5-10(6-4-8)9(2)7-11/h3-7,9H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(p-Tolyl)propionic aldehydeMeSH
4-MethylhydratropaldehydeMeSH
p-MethylhydratropaldehydeMeSH
Para-methylhydratropaldehydeMeSH
2-P-TolylpropionaldehydeHMDB
a,4-Dimethylbenzeneacetaldehyde, 9ciHMDB
FEMA 3078HMDB
P-Methylhydratropaldehyde, 8ciHMDB
P-Methylhydratropic aldehydeHMDB
Chemical FormulaC10H12O
Average Molecular Weight148.2017
Monoisotopic Molecular Weight148.088815006
IUPAC Name2-(4-methylphenyl)propanal
Traditional Name4-methylhydratropaldehyde
CAS Registry Number99-72-9
SMILES
CC(C=O)C1=CC=C(C)C=C1
InChI Identifier
InChI=1S/C10H12O/c1-8-3-5-10(6-4-8)9(2)7-11/h3-7,9H,1-2H3
InChI KeyJTZWVKUZBNHSSW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAromatic monoterpenoids
Alternative Parents
Substituents
  • Monocyclic monoterpenoid
  • Aromatic monoterpenoid
  • P-cymene
  • Phenylacetaldehyde
  • Toluene
  • Benzenoid
  • Monocyclic benzene moiety
  • 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
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point222.00 to 224.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility558.6 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.544 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB011412
KNApSAcK IDC00058295
Chemspider ID54951
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound60990
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1028341
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.