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Showing metabocard for 3-Phenylpropanal (HMDB0033716)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:28:27 UTC
Update Date2023-02-21 17:23:32 UTC
HMDB IDHMDB0033716
Secondary Accession Numbers
  • HMDB33716
Metabolite Identification
Common Name3-Phenylpropanal
Description3-Phenylpropanal, also known as benzenepropanal or benzylacetaldehyde, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 3-Phenylpropanal is a balsam, chocolate, and cinnamon tasting compound. 3-Phenylpropanal is found, on average, in the highest concentration within ceylon cinnamons. 3-Phenylpropanal has also been detected, but not quantified, in several different foods, such as chinese cinnamons, garden tomato (var.), cherry tomato, herbs and spices, and garden tomato.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033716 (3-Phenylpropanal)

  Mrv1652309272007372D          

 10 10  0  0  0  0            999 V2000
    0.5801    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801    0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    1.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520    1.5170    0.0000 O   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  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
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3D MOL for HMDB0033716 (3-Phenylpropanal)

HMDB0033716
     RDKit          3D
3-Phenylpropanal
 20 20  0  0  0  0  0  0  0  0999 V2000
    1.8435    0.7466    1.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923    0.4925    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638   -0.7019   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592   -0.4980   -1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618   -0.1644   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1219   -1.1387   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586   -0.7982    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5919    0.5156    0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229    1.4827    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5804    1.1602   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    1.1311    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458   -1.5930    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173   -0.9673   -0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891    0.3030   -1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813   -1.4415   -1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644   -2.1811   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338   -1.5748    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4934    0.7643    1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710    2.5258    0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    1.9373   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
M  END
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3D SDF for HMDB0033716 (3-Phenylpropanal)

  Mrv1652309272007372D          

 10 10  0  0  0  0            999 V2000
    0.5801    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801    0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    1.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520    1.5170    0.0000 O   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  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033716

> <DATABASE_NAME>
hmdb

> <SMILES>
O=CCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2

> <INCHI_KEY>
YGCZTXZTJXYWCO-UHFFFAOYSA-N

> <FORMULA>
C9H10O

> <MOLECULAR_WEIGHT>
134.1751

> <EXACT_MASS>
134.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.004754502130169

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-phenylpropanal

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.896946518

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.44487564582954

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9517254462434614

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
41.0412

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzenepropanal

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0033716 (3-Phenylpropanal)

HMDB0033716
     RDKit          3D
3-Phenylpropanal
 20 20  0  0  0  0  0  0  0  0999 V2000
    1.8435    0.7466    1.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923    0.4925    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638   -0.7019   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592   -0.4980   -1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618   -0.1644   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1219   -1.1387   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586   -0.7982    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5919    0.5156    0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229    1.4827    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5804    1.1602   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    1.1311    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458   -1.5930    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173   -0.9673   -0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891    0.3030   -1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813   -1.4415   -1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644   -2.1811   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338   -1.5748    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4934    0.7643    1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710    2.5258    0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    1.9373   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
M  END
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PDB for HMDB0033716 (3-Phenylpropanal)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0       1.083   3.602   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.250   2.832   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.250   1.291   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.083   0.521   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.417   1.291   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.417   2.832   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.750   3.602   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.084   2.832   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.417   3.602   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.750   2.832   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0033716 (3-Phenylpropanal)

COMPND    HMDB0033716
HETATM    1  O1  UNL     1       1.844   0.747   1.445  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.492   0.493   0.459  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.164  -0.702  -0.335  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.959  -0.498  -1.228  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.262  -0.164  -0.476  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.122  -1.139  -0.016  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.259  -0.798   0.685  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.592   0.516   0.961  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.723   1.483   0.495  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.580   1.160  -0.209  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.301   1.131   0.163  1.00  0.00           H  
HETATM   12  H2  UNL     1       1.946  -1.593   0.317  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.017  -0.967  -0.997  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.189   0.303  -1.958  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.781  -1.441  -1.764  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.864  -2.181  -0.230  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.934  -1.575   1.046  1.00  0.00           H  
HETATM   18  H8  UNL     1      -3.493   0.764   1.516  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.971   2.526   0.704  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.107   1.937  -0.577  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4   12   13
CONECT    4    5   14   15
CONECT    5    6    6   10
CONECT    6    7   16
CONECT    7    8    8   17
CONECT    8    9   18
CONECT    9   10   10   19
CONECT   10   20
END
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SMILES for HMDB0033716 (3-Phenylpropanal)

O=CCCC1=CC=CC=C1
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INCHI for HMDB0033716 (3-Phenylpropanal)

InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC9H10O
Average Molecular Weight134.1751
Monoisotopic Molecular Weight134.073164942
IUPAC Name3-phenylpropanal
Traditional Namebenzenepropanal
CAS Registry Number104-53-0
SMILES
O=CCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2
InChI KeyYGCZTXZTJXYWCO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Alpha-hydrogen 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
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point47 °CNot Available
Boiling Point97.00 to 98.00 °C. @ 12.00 mm HgThe Good Scents Company Information System
Water Solubility1624 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.780 (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 IDFDB011835
KNApSAcK IDNot Available
Chemspider ID7421
KEGG Compound IDNot Available
BioCyc IDCPD-19228
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7707
PDB ID3PL
ChEBI ID39940
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1010241
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References

Enzymes

Enzyme Details
1. Carbonyl reductase [NADPH] 1
General function:
Involved in oxidoreductase activity
Specific function:
NADPH-dependent reductase with broad substrate specificity. Catalyzes the reduction of a wide variety of carbonyl compounds including quinones, prostaglandins, menadione, plus various xenobiotics. Catalyzes the reduction of the antitumor anthracyclines doxorubicin and daunorubicin to the cardiotoxic compounds doxorubicinol and daunorubicinol. Can convert prostaglandin E2 to prostaglandin F2-alpha. Can bind glutathione, which explains its higher affinity for glutathione-conjugated substrates. Catalyzes the reduction of S-nitrosoglutathione.
Gene Name:
CBR1
Uniprot ID:
P16152
Molecular weight:
30374.73
Reactions
3-Phenylpropanal → 3-Phenyl-1-propanoldetails