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Showing metabocard for 2-Phenyl-2-butenal (HMDB0031619)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:44:24 UTC
Update Date2023-02-21 17:21:01 UTC
HMDB IDHMDB0031619
Secondary Accession Numbers
  • HMDB31619
Metabolite Identification
Common Name2-Phenyl-2-butenal
Description
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031619 (2-Phenyl-2-butenal)

  Mrv0541 02241217192D          

 11 11  0  0  0  0            999 V2000
   -0.0405    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430   -1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  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  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031619 (2-Phenyl-2-butenal)

HMDB0031619
     RDKit          3D
2-Phenyl-2-butenal
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.1009    1.5144   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1974    0.0609   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1807   -0.6611    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4693   -2.1143    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190   -2.5238    0.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078   -0.2351    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806   -0.9851    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144   -0.6793    1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490    0.3639    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    1.0892   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7252    0.7991   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9649    1.6991   -1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1247    1.9374   -0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4214    2.0393    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1764   -0.4383   -0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912   -2.7912    0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436   -1.7854    1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0748   -1.2539    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0111    0.6200    0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5359    1.9156   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996    1.4288   -1.2894 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
  3  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
  2 15  1  0
  4 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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3D SDF for HMDB0031619 (2-Phenyl-2-butenal)

  Mrv0541 02241217192D          

 11 11  0  0  0  0            999 V2000
   -0.0405    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430   -1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  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  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031619

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
DYAOGZLLMZQVHY-MBXJOHMKSA-N

> <FORMULA>
C10H10O

> <MOLECULAR_WEIGHT>
146.1858

> <EXACT_MASS>
146.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.125750169603528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.429053830333333

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.342761709135801

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
46.491600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031619 (2-Phenyl-2-butenal)

HMDB0031619
     RDKit          3D
2-Phenyl-2-butenal
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.1009    1.5144   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1974    0.0609   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1807   -0.6611    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4693   -2.1143    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190   -2.5238    0.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078   -0.2351    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806   -0.9851    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144   -0.6793    1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490    0.3639    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    1.0892   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7252    0.7991   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9649    1.6991   -1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1247    1.9374   -0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4214    2.0393    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1764   -0.4383   -0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912   -2.7912    0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436   -1.7854    1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0748   -1.2539    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0111    0.6200    0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5359    1.9156   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996    1.4288   -1.2894 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
  3  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
  2 15  1  0
  4 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 HMDB0031619 (2-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  C   UNK     0      -0.076   1.924   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.308   2.694   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.694   1.924   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.694   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.308  -0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.076   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.308  -0.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.308  -1.924   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.694  -2.694   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.694   0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.694   1.924   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0031619 (2-Phenyl-2-butenal)

COMPND    HMDB0031619
HETATM    1  C1  UNL     1      -2.101   1.514  -0.617  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.197   0.061  -0.347  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.181  -0.661   0.025  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.469  -2.114   0.263  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.619  -2.524   0.104  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.208  -0.235   0.130  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.081  -0.985   0.949  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.414  -0.679   1.013  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.949   0.364   0.287  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.104   1.089  -0.506  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.725   0.799  -0.595  1.00  0.00           C  
HETATM   12  H1  UNL     1      -1.965   1.699  -1.678  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.125   1.937  -0.305  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.421   2.039   0.064  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.176  -0.438  -0.469  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.691  -2.791   0.565  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.644  -1.785   1.518  1.00  0.00           H  
HETATM   18  H7  UNL     1       3.075  -1.254   1.638  1.00  0.00           H  
HETATM   19  H8  UNL     1       4.011   0.620   0.329  1.00  0.00           H  
HETATM   20  H9  UNL     1       2.536   1.916  -1.079  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.200   1.429  -1.289  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   15
CONECT    3    4    6
CONECT    4    5    5   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 HMDB0031619 (2-Phenyl-2-butenal)

C\C=C(\C=O)C1=CC=CC=C1
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INCHI for HMDB0031619 (2-Phenyl-2-butenal)

InChI=1S/C10H10O/c1-2-9(8-11)10-6-4-3-5-7-10/h2-8H,1H3/b9-2-
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC10H10O
Average Molecular Weight146.1858
Monoisotopic Molecular Weight146.073164942
IUPAC Name(2E)-2-phenylbut-2-enal
Traditional Name(2E)-2-phenylbut-2-enal
CAS Registry Number4411-89-6
SMILES
C\C=C(\C=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H10O/c1-2-9(8-11)10-6-4-3-5-7-10/h2-8H,1H3/b9-2-
InChI KeyDYAOGZLLMZQVHY-MBXJOHMKSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylacetaldehydes. Phenylacetaldehydes are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylacetaldehydes
Direct ParentPhenylacetaldehydes
Alternative Parents
Substituents
  • Phenylacetaldehyde
  • Styrene
  • 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
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point84.00 °C. @ 0.10 mm HgThe Good Scents Company Information System
Water Solubility752.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.319 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008257
KNApSAcK IDNot Available
Chemspider ID4934706
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6429333
PDB IDNot Available
ChEBI ID89904
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1035581
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.. .