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Showing metabocard for 3-Phenyl-4-pentenal (HMDB0038790)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:08:07 UTC
Update Date2023-02-21 17:26:44 UTC
HMDB IDHMDB0038790
Secondary Accession Numbers
  • HMDB38790
Metabolite Identification
Common Name3-Phenyl-4-pentenal
Description3-Phenyl-4-pentenal 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. Based on a literature review very few articles have been published on 3-Phenyl-4-pentenal.
Structure
Data?1677000404
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038790 (3-Phenyl-4-pentenal)

  Mrv0541 02241219042D          

 12 12  0  0  0  0            999 V2000
   -1.7866   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.2062    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  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  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
 11 12  2  0  0  0  0
M  END
Download

3D MOL for HMDB0038790 (3-Phenyl-4-pentenal)

HMDB0038790
     RDKit          3D
3-Phenyl-4-pentenal
 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.2092    2.6558   -0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919    1.3634   -0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579    0.6249    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8443   -0.4510    0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009   -1.3835   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8450   -2.3548   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4584    0.0252    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988   -0.1153    1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704   -0.6760    1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052   -1.0976   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -0.9595   -1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9101   -0.3995   -0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478    3.1061   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6353    3.2937   -0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812    0.8314   -1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    1.3797    1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466   -0.9117    1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941    0.1118    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180   -1.3445   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220    0.1917    2.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416   -0.7926    2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945   -1.5344   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4614   -1.2753   -2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774   -0.2880   -1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
M  END
Download

3D SDF for HMDB0038790 (3-Phenyl-4-pentenal)

  Mrv0541 02241219042D          

 12 12  0  0  0  0            999 V2000
   -1.7866   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.2062    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  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  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
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038790

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O/c1-2-10(8-9-12)11-6-4-3-5-7-11/h2-7,9-10H,1,8H2

> <INCHI_KEY>
XQTAGXUFCZLHIQ-UHFFFAOYSA-N

> <FORMULA>
C11H12O

> <MOLECULAR_WEIGHT>
160.2124

> <EXACT_MASS>
160.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.060251553146365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-phenylpent-4-enal

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.3245462929999996

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.841000867454532

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9650425534993365

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
50.23490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-phenylpent-4-enal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038790 (3-Phenyl-4-pentenal)

HMDB0038790
     RDKit          3D
3-Phenyl-4-pentenal
 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.2092    2.6558   -0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919    1.3634   -0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579    0.6249    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8443   -0.4510    0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009   -1.3835   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8450   -2.3548   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4584    0.0252    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988   -0.1153    1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704   -0.6760    1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052   -1.0976   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -0.9595   -1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9101   -0.3995   -0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478    3.1061   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6353    3.2937   -0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812    0.8314   -1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    1.3797    1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466   -0.9117    1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941    0.1118    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180   -1.3445   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220    0.1917    2.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416   -0.7926    2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945   -1.5344   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4614   -1.2753   -2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774   -0.2880   -1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
M  END
Download

PDB for HMDB0038790 (3-Phenyl-4-pentenal)

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      -3.335  -1.924   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.001  -2.694   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.667  -1.924   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.667  -2.694   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.667  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.001  -1.924   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.335  -2.694   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.667   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.667   1.924   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.667   2.694   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.001   1.924   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.001   0.385   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3    6                                                       
CONECT    5    3    8   12                                                  
CONECT    6    4    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    5   11                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0038790 (3-Phenyl-4-pentenal)

COMPND    HMDB0038790
HETATM    1  C1  UNL     1      -1.209   2.656  -0.934  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.392   1.363  -0.721  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.858   0.625   0.424  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.844  -0.451   0.860  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.101  -1.384  -0.219  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.845  -2.355  -0.001  1.00  0.00           O  
HETATM    7  C6  UNL     1       0.458   0.025   0.277  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.299  -0.115   1.360  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.570  -0.676   1.210  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.005  -1.098  -0.022  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.171  -0.959  -1.105  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.910  -0.400  -0.938  1.00  0.00           C  
HETATM   13  H1  UNL     1      -1.648   3.106  -1.813  1.00  0.00           H  
HETATM   14  H2  UNL     1      -0.635   3.294  -0.265  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.981   0.831  -1.457  1.00  0.00           H  
HETATM   16  H4  UNL     1      -0.839   1.380   1.290  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.547  -0.912   1.822  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.794   0.112   1.101  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.718  -1.345  -1.223  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.022   0.192   2.342  1.00  0.00           H  
HETATM   21  H9  UNL     1       3.242  -0.793   2.054  1.00  0.00           H  
HETATM   22  H10 UNL     1       3.995  -1.534  -0.142  1.00  0.00           H  
HETATM   23  H11 UNL     1       2.461  -1.275  -2.105  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.277  -0.288  -1.794  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3   15
CONECT    3    4    7   16
CONECT    4    5   17   18
CONECT    5    6    6   19
CONECT    7    8    8   12
CONECT    8    9   20
CONECT    9   10   10   21
CONECT   10   11   22
CONECT   11   12   12   23
CONECT   12   24
END
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SMILES for HMDB0038790 (3-Phenyl-4-pentenal)

C=CC(CC=O)C1=CC=CC=C1
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INCHI for HMDB0038790 (3-Phenyl-4-pentenal)

InChI=1S/C11H12O/c1-2-10(8-9-12)11-6-4-3-5-7-11/h2-7,9-10H,1,8H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Phenyl-3-vinylpropionaldehydeHMDB
3-Phenylpent-4-enalHMDB
beta-Ethenyl-benzenepropanalHMDB
beta-EthenylbenzenepropanalHMDB
beta-Vinyl-hydrocinnamaldehydeHMDB
beta-VinylhydrocinnamaldehydeHMDB
FEMA 3318HMDB
Chemical FormulaC11H12O
Average Molecular Weight160.2124
Monoisotopic Molecular Weight160.088815006
IUPAC Name3-phenylpent-4-enal
Traditional Name3-phenylpent-4-enal
CAS Registry Number939-21-9
SMILES
C=CC(CC=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C11H12O/c1-2-10(8-9-12)11-6-4-3-5-7-11/h2-7,9-10H,1,8H2
InChI KeyXQTAGXUFCZLHIQ-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 effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point140.00 °C. @ 20.00 mm HgThe Good Scents Company Information System
Water Solubility274.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.051 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • 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 IDFDB018214
KNApSAcK IDNot Available
Chemspider ID55184
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61243
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1035841
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.. .