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Showing metabocard for 4-Ethylbenzaldehyde (HMDB0032024)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:19 UTC
Update Date2023-02-21 17:21:29 UTC
HMDB IDHMDB0032024
Secondary Accession Numbers
  • HMDB32024
Metabolite Identification
Common Name4-Ethylbenzaldehyde
Description4-Ethylbenzaldehyde belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). 4-Ethylbenzaldehyde is a sweet, almond, and bitter tasting compound. 4-Ethylbenzaldehyde has been detected, but not quantified in, several different foods, such as green tea, teas (Camellia sinensis), nuts, black tea, and herbal tea. This could make 4-ethylbenzaldehyde a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 4-Ethylbenzaldehyde.
Structure
Data?1677000089
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032024 (4-Ethylbenzaldehyde)

  Mrv1652303202019012D          

 10 10  0  0  0  0            999 V2000
    0.0000   -1.6500    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    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
    0.7145    2.0625    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  2  0  0  0  0
M  END
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3D MOL for HMDB0032024 (4-Ethylbenzaldehyde)

HMDB0032024
     RDKit          3D
4-Ethylbenzaldehyde
 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.8518    0.1296    0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280   -0.1948   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   -0.1172   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    1.0577   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708    1.1366   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1070    0.0460    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636    0.1412    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1239    1.2455   -0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522   -1.1484    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792   -1.2218    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976   -0.0518    1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7417   -0.5307    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2626    1.1697    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675   -1.2580   -0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072    0.4833   -1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894    1.9277   -0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8697    2.0731   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1091   -0.7378    0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585   -1.9894    0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273   -2.1607    0.2399 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  2  0
 10  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  4 16  1  0
  5 17  1  0
  7 18  1  0
  9 19  1  0
 10 20  1  0
M  END
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3D SDF for HMDB0032024 (4-Ethylbenzaldehyde)

  Mrv1652303202019012D          

 10 10  0  0  0  0            999 V2000
    0.0000   -1.6500    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    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
    0.7145    2.0625    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032024

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=CC=C(C=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O/c1-2-8-3-5-9(7-10)6-4-8/h3-7H,2H2,1H3

> <INCHI_KEY>
QNGNSVIICDLXHT-UHFFFAOYSA-N

> <FORMULA>
C9H10O

> <MOLECULAR_WEIGHT>
134.1751

> <EXACT_MASS>
134.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.122325447636655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-ethylbenzaldehyde

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.643738215

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.102752048197052

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
42.284200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ethylbenzaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032024 (4-Ethylbenzaldehyde)

HMDB0032024
     RDKit          3D
4-Ethylbenzaldehyde
 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.8518    0.1296    0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280   -0.1948   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   -0.1172   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    1.0577   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708    1.1366   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1070    0.0460    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636    0.1412    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1239    1.2455   -0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522   -1.1484    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792   -1.2218    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976   -0.0518    1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7417   -0.5307    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2626    1.1697    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675   -1.2580   -0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072    0.4833   -1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894    1.9277   -0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8697    2.0731   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1091   -0.7378    0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585   -1.9894    0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273   -2.1607    0.2399 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  2  0
 10  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  4 16  1  0
  5 17  1  0
  7 18  1  0
  9 19  1  0
 10 20  1  0
M  END
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PDB for HMDB0032024 (4-Ethylbenzaldehyde)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   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       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    8                                                       
CONECT    3    5    8                                                       
CONECT    4    6    8                                                       
CONECT    5    3    9                                                       
CONECT    6    4    9                                                       
CONECT    7    9   10                                                       
CONECT    8    2    3    4                                                  
CONECT    9    5    6    7                                                  
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0032024 (4-Ethylbenzaldehyde)

COMPND    HMDB0032024
HETATM    1  C1  UNL     1      -2.852   0.130   0.774  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.128  -0.195  -0.511  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.667  -0.117  -0.327  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.006   1.058  -0.539  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.371   1.137  -0.368  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.107   0.046   0.020  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.564   0.141   0.200  1.00  0.00           C  
HETATM    8  O1  UNL     1       4.124   1.246  -0.009  1.00  0.00           O  
HETATM    9  C8  UNL     1       1.452  -1.148   0.240  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.079  -1.222   0.066  1.00  0.00           C  
HETATM   11  H1  UNL     1      -2.198  -0.052   1.644  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.742  -0.531   0.889  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.263   1.170   0.748  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.367  -1.258  -0.753  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.507   0.483  -1.286  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.589   1.928  -0.849  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.870   2.073  -0.542  1.00  0.00           H  
HETATM   18  H8  UNL     1       4.109  -0.738   0.506  1.00  0.00           H  
HETATM   19  H9  UNL     1       2.059  -1.989   0.544  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.427  -2.161   0.240  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4    4   10
CONECT    4    5   16
CONECT    5    6    6   17
CONECT    6    7    9
CONECT    7    8    8   18
CONECT    9   10   10   19
CONECT   10   20
END
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SMILES for HMDB0032024 (4-Ethylbenzaldehyde)

CCC1=CC=C(C=O)C=C1
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INCHI for HMDB0032024 (4-Ethylbenzaldehyde)

InChI=1S/C9H10O/c1-2-8-3-5-9(7-10)6-4-8/h3-7H,2H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Ethyl-benzaldehydeHMDB
BENZALDEHYDE,4-ethylHMDB
EBALHMDB
Ethyl benzaldehydeHMDB
Ethyl-benzaldehydeHMDB
FEMA 3756HMDB
P-Ethyl-benzaldehydeHMDB
P-EthylbenzaldehydeHMDB
Chemical FormulaC9H10O
Average Molecular Weight134.1751
Monoisotopic Molecular Weight134.073164942
IUPAC Name4-ethylbenzaldehyde
Traditional Name4-ethylbenzaldehyde
CAS Registry Number4748-78-1
SMILES
CCC1=CC=C(C=O)C=C1
InChI Identifier
InChI=1S/C9H10O/c1-2-8-3-5-9(7-10)6-4-8/h3-7H,2H2,1H3
InChI KeyQNGNSVIICDLXHT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoyl derivatives
Direct ParentBenzoyl derivatives
Alternative Parents
Substituents
  • Benzoyl
  • Benzaldehyde
  • Aryl-aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point220.00 to 222.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility397.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.408 (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 IDFDB008722
KNApSAcK IDNot Available
Chemspider ID21105903
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link4-Ethylbenzaldehyde
METLIN IDNot Available
PubChem Compound20861
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1038111
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Caviglioli G, Valeria P, Brunella P, Sergio C, Attilia A, Gaetano B: Identification of degradation products of ibuprofen arising from oxidative and thermal treatments. J Pharm Biomed Anal. 2002 Oct 15;30(3):499-509. [PubMed:12367674 ]
  2. Chen QX, Song KK, Wang Q, Huang H: Inhibitory effects on mushroom tyrosinase by some alkylbenzaldehydes. J Enzyme Inhib Med Chem. 2003 Dec;18(6):491-6. [PubMed:15008513 ]
  3. Pennarun AL, Prost C, Haure J, Demaimay M: Comparison of two microalgal diets. 2. Influence on odorant composition and organoleptic qualities of raw oysters (Crassostrea gigas). J Agric Food Chem. 2003 Mar 26;51(7):2011-8. [PubMed:12643667 ]
  4. Racz G, Csenki Z, Kovacs R, Hegyi A, Baska F, Sujbert L, Zsakovics I, Kis R, Gustafson R, Urbanyi B, Szende B: Subacute toxicity assessment of water disinfection byproducts on zebrafish. Pathol Oncol Res. 2012 Jul;18(3):579-84. doi: 10.1007/s12253-011-9479-3. Epub 2011 Dec 11. [PubMed:22161134 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .