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Showing metabocard for 4-Phenyl-2-butenal (HMDB0029602)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:24 UTC
Update Date2023-02-21 17:18:52 UTC
HMDB IDHMDB0029602
Secondary Accession Numbers
  • HMDB29602
Metabolite Identification
Common Name4-Phenyl-2-butenal
Description4-Phenyl-2-butenal 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 4-Phenyl-2-butenal.
Structure
Data?1676999931
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029602 (4-Phenyl-2-butenal)

  Mrv0541 02241216562D          

 11 11  0  0  0  0            999 V2000
   -0.3296    2.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -1.6496    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
Download

3D MOL for HMDB0029602 (4-Phenyl-2-butenal)

HMDB0029602
     RDKit          3D
4-Phenyl-2-butenal
 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.8869    0.3045    1.9890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9025    0.4118    0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813   -0.0396   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -0.5815    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734   -1.0331   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916   -0.3460   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1039    0.8166   -0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095    1.4139   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068    0.8255    0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6999   -0.3335    1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -0.9111    0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7614    0.8474    0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8188    0.0650   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953   -0.7156    1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3902   -2.1259   -0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706   -0.8553   -1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    1.2591   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639    2.3298   -0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0640    1.2919    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3287   -0.7831    1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275   -1.8405    1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  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
  2 12  1  0
  3 13  1  0
  4 14  1  0
  5 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 HMDB0029602 (4-Phenyl-2-butenal)

  Mrv0541 02241216562D          

 11 11  0  0  0  0            999 V2000
   -0.3296    2.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -1.6496    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029602

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O/c11-9-5-4-8-10-6-2-1-3-7-10/h1-7,9H,8H2/b5-4+

> <INCHI_KEY>
WLNLUFZWBZXINT-SNAWJCMRSA-N

> <FORMULA>
C10H10O

> <MOLECULAR_WEIGHT>
146.1858

> <EXACT_MASS>
146.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.14050452762247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-phenylbut-2-enal

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.339338672666666

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.423957925216033

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
46.7355

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-phenylbut-2-enal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0029602 (4-Phenyl-2-butenal)

HMDB0029602
     RDKit          3D
4-Phenyl-2-butenal
 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.8869    0.3045    1.9890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9025    0.4118    0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813   -0.0396   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -0.5815    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734   -1.0331   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916   -0.3460   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1039    0.8166   -0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095    1.4139   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068    0.8255    0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6999   -0.3335    1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -0.9111    0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7614    0.8474    0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8188    0.0650   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953   -0.7156    1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3902   -2.1259   -0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706   -0.8553   -1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    1.2591   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639    2.3298   -0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0640    1.2919    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3287   -0.7831    1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275   -1.8405    1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  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
  2 12  1  0
  3 13  1  0
  4 14  1  0
  5 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

PDB for HMDB0029602 (4-Phenyl-2-butenal)

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  O   UNK     0      -0.615   3.849   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.615   3.079   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.615   1.539   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.001   0.769   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.001  -0.769   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.615  -1.539   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.615  -0.769   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.001  -1.539   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.001  -3.079   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.615  -3.849   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.615  -3.079   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    6   10                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0029602 (4-Phenyl-2-butenal)

COMPND    HMDB0029602
HETATM    1  O1  UNL     1      -3.887   0.305   1.989  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.903   0.412   0.755  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.781  -0.040  -0.072  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.698  -0.582   0.433  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.573  -1.033  -0.410  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.692  -0.346  -0.098  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.104   0.817  -0.698  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.309   1.414  -0.357  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.107   0.826   0.604  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.700  -0.333   1.205  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.510  -0.911   0.860  1.00  0.00           C  
HETATM   12  H1  UNL     1      -4.761   0.847   0.281  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.819   0.065  -1.148  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.595  -0.716   1.501  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.390  -2.126  -0.328  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.771  -0.855  -1.501  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.472   1.259  -1.441  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.664   2.330  -0.810  1.00  0.00           H  
HETATM   19  H8  UNL     1       4.064   1.292   0.881  1.00  0.00           H  
HETATM   20  H9  UNL     1       3.329  -0.783   1.952  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.228  -1.841   1.370  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   13
CONECT    4    5   14
CONECT    5    6   15   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 HMDB0029602 (4-Phenyl-2-butenal)

O=C\C=C\CC1=CC=CC=C1
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INCHI for HMDB0029602 (4-Phenyl-2-butenal)

InChI=1S/C10H10O/c11-9-5-4-8-10-6-2-1-3-7-10/h1-7,9H,8H2/b5-4+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-PhenylcrotonaldehydeHMDB
Chemical FormulaC10H10O
Average Molecular Weight146.1858
Monoisotopic Molecular Weight146.073164942
IUPAC Name(2E)-4-phenylbut-2-enal
Traditional Name(2E)-4-phenylbut-2-enal
CAS Registry Number13910-23-1
SMILES
O=C\C=C\CC1=CC=CC=C1
InChI Identifier
InChI=1S/C10H10O/c11-9-5-4-8-10-6-2-1-3-7-10/h1-7,9H,8H2/b5-4+
InChI KeyWLNLUFZWBZXINT-SNAWJCMRSA-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
  • 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 effectNot Available
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 Solubility840.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
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 IDFDB000767
KNApSAcK IDC00057047
Chemspider ID9183240
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11008054
PDB IDNot Available
ChEBI ID173612
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1128851
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.. .