Hmdb loader

Showing metabocard for 2-Phenylpropanal (HMDB0031626)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:44:28 UTC
Update Date2023-02-21 17:21:02 UTC
HMDB IDHMDB0031626
Secondary Accession Numbers
  • HMDB31626
Metabolite Identification
Common Name2-Phenylpropanal
Description2-Phenylpropanal, also known as cumene aldehyde or hyacinthal, 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. 2-Phenylpropanal is a fresh, green, and hyacinth tasting compound. 2-Phenylpropanal has been detected, but not quantified in, a few different foods, such as cherry tomatoes (Solanum lycopersicum var. cerasiforme), garden tomatoes (Solanum lycopersicum), and garden tomato (var.). This could make 2-phenylpropanal a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Phenylpropanal.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031626 (2-Phenylpropanal)

  Mrv0541 05061306022D          

 10 10  0  0  0  0            999 V2000
    0.0000    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
    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    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
  3  2  2  0  0  0  0
  4  2  1  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  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
M  END
Download

3D MOL for HMDB0031626 (2-Phenylpropanal)

HMDB0031626
     RDKit          3D
2-Phenylpropanal
 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.2411   -0.1969   -0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    0.1087    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219    1.5456    0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471    1.8413    1.8645 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -0.1312    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345    0.5167   -0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839    0.2828   -0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808   -0.5842   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0709   -1.2313    0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220   -0.9950    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403    0.7142   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654   -0.9659   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2605   -0.5520   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759   -0.5166    1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2905    2.3682    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722    1.1990   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413    0.7836   -1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8406   -0.7578   -0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335   -1.9059    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2043   -1.5234    1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  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
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 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
Download

3D SDF for HMDB0031626 (2-Phenylpropanal)

  Mrv0541 05061306022D          

 10 10  0  0  0  0            999 V2000
    0.0000    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
    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    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
  3  2  2  0  0  0  0
  4  2  1  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  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031626

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O/c1-8(7-10)9-5-3-2-4-6-9/h2-8H,1H3

> <INCHI_KEY>
IQVAERDLDAZARL-UHFFFAOYSA-N

> <FORMULA>
C9H10O

> <MOLECULAR_WEIGHT>
134.1751

> <EXACT_MASS>
134.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.885721889650927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenylpropanal

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
1.9953641313333335

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.452971633399432

> <JCHEM_PKA_STRONGEST_BASIC>
-7.120125276164172

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
41.014700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzeneacetaldehyde, α-methyl-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031626 (2-Phenylpropanal)

HMDB0031626
     RDKit          3D
2-Phenylpropanal
 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.2411   -0.1969   -0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    0.1087    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219    1.5456    0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471    1.8413    1.8645 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -0.1312    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345    0.5167   -0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839    0.2828   -0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808   -0.5842   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0709   -1.2313    0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220   -0.9950    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403    0.7142   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654   -0.9659   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2605   -0.5520   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759   -0.5166    1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2905    2.3682    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722    1.1990   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413    0.7836   -1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8406   -0.7578   -0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335   -1.9059    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2043   -1.5234    1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  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
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 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
Download

PDB for HMDB0031626 (2-Phenylpropanal)

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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   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   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    9                                                       
CONECT    6    4    9                                                       
CONECT    7    8   10                                                       
CONECT    8    1    7    9                                                  
CONECT    9    5    6    8                                                  
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
Download

3D PDB for HMDB0031626 (2-Phenylpropanal)

COMPND    HMDB0031626
HETATM    1  C1  UNL     1      -2.241  -0.197  -0.863  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.449   0.109   0.382  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.622   1.546   0.800  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.147   1.841   1.864  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.007  -0.131   0.204  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.734   0.517  -0.801  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.084   0.283  -0.951  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.781  -0.584  -0.138  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.071  -1.231   0.861  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.722  -0.995   1.008  1.00  0.00           C  
HETATM   11  H1  UNL     1      -2.340   0.714  -1.521  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.765  -0.966  -1.491  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.260  -0.552  -0.625  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.776  -0.517   1.233  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.290   2.368   0.179  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.172   1.199  -1.436  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.641   0.784  -1.727  1.00  0.00           H  
HETATM   18  H8  UNL     1       3.841  -0.758  -0.268  1.00  0.00           H  
HETATM   19  H9  UNL     1       2.634  -1.906   1.487  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.204  -1.523   1.804  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    5   14
CONECT    3    4    4   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
Download

SMILES for HMDB0031626 (2-Phenylpropanal)

CC(C=O)C1=CC=CC=C1
Download

INCHI for HMDB0031626 (2-Phenylpropanal)

InChI=1S/C9H10O/c1-8(7-10)9-5-3-2-4-6-9/h2-8H,1H3
Download
View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC9H10O
Average Molecular Weight134.1751
Monoisotopic Molecular Weight134.073164942
IUPAC Name2-phenylpropanal
Traditional Namebenzeneacetaldehyde, α-methyl-
CAS Registry Number93-53-8
SMILES
CC(C=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C9H10O/c1-8(7-10)9-5-3-2-4-6-9/h2-8H,1H3
InChI KeyIQVAERDLDAZARL-UHFFFAOYSA-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
  • 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
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point92.00 to 94.00 °C. @ 12.00 mm HgThe Good Scents Company Information System
Water Solubility1877 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.113 (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 Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008265
KNApSAcK IDNot Available
Chemspider ID6879
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7146
PDB IDNot Available
ChEBI ID149463
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1006391
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.. .