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Showing metabocard for 2-Ethyl-4-(2-furanyl)-2-propenal (HMDB0038355)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:39:21 UTC
Update Date2023-02-21 17:26:31 UTC
HMDB IDHMDB0038355
Secondary Accession Numbers
  • HMDB38355
Metabolite Identification
Common Name2-Ethyl-4-(2-furanyl)-2-propenal
Description2-Ethyl-4-(2-furanyl)-2-propenal belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 2-Ethyl-4-(2-furanyl)-2-propenal is a cinnamon, leather, and spicy tasting compound. Based on a literature review very few articles have been published on 2-Ethyl-4-(2-furanyl)-2-propenal.
Structure
Data?1677000391
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038355 (2-Ethyl-4-(2-furanyl)-2-propenal)

  Mrv0541 05061310242D          

 11 11  0  0  0  0            999 V2000
   -1.5757    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  4  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0038355 (2-Ethyl-4-(2-furanyl)-2-propenal)

HMDB0038355
     RDKit          3D
2-Ethyl-4-(2-furanyl)-2-propenal
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.2140   -1.2914    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660   -0.4397   -0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0231    0.8733    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1701    1.7780    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278    1.4216    0.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793    1.3121    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599    0.5113    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426   -0.1750   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327   -0.7655   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2265   -0.4026    0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415    0.3382    1.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870   -1.7342    1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0690   -0.7624    0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5766   -2.0963   -0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598   -1.0429   -0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6655   -0.3053   -1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000    2.7446    0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861    2.3303    0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758   -0.2355   -1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549   -1.3764   -1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595   -0.6822    1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  3  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  4 17  1  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
M  END
Download

3D SDF for HMDB0038355 (2-Ethyl-4-(2-furanyl)-2-propenal)

  Mrv0541 05061310242D          

 11 11  0  0  0  0            999 V2000
   -1.5757    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  4  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038355

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C(C=O)=C/C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c1-2-8(7-10)6-9-4-3-5-11-9/h3-7H,2H2,1H3/b8-6+

> <INCHI_KEY>
UCPFCQBLYDXPTR-SOFGYWHQSA-N

> <FORMULA>
C9H10O2

> <MOLECULAR_WEIGHT>
150.1745

> <EXACT_MASS>
150.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.99332671525901

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-(furan-2-ylmethylidene)butanal

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.8778358059999998

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0687432469651177

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
43.4835

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-(furan-2-ylmethylidene)butanal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038355 (2-Ethyl-4-(2-furanyl)-2-propenal)

HMDB0038355
     RDKit          3D
2-Ethyl-4-(2-furanyl)-2-propenal
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.2140   -1.2914    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660   -0.4397   -0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0231    0.8733    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1701    1.7780    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278    1.4216    0.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793    1.3121    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599    0.5113    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426   -0.1750   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327   -0.7655   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2265   -0.4026    0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415    0.3382    1.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870   -1.7342    1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0690   -0.7624    0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5766   -2.0963   -0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598   -1.0429   -0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6655   -0.3053   -1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000    2.7446    0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861    2.3303    0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758   -0.2355   -1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549   -1.3764   -1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595   -0.6822    1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  3  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  4 17  1  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
M  END
Download

PDB for HMDB0038355 (2-Ethyl-4-(2-furanyl)-2-propenal)

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      -2.941   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.608   3.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.060   6.700   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    8                                                       
CONECT    3    4    5                                                       
CONECT    4    3    9                                                       
CONECT    5    3   11                                                       
CONECT    6    8    9                                                       
CONECT    7    8   10                                                       
CONECT    8    2    6    7                                                  
CONECT    9    4    6   11                                                  
CONECT   10    7                                                            
CONECT   11    5    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0038355 (2-Ethyl-4-(2-furanyl)-2-propenal)

COMPND    HMDB0038355
HETATM    1  C1  UNL     1      -2.214  -1.291   0.297  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.266  -0.440  -0.537  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.023   0.873   0.046  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.170   1.778   0.300  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.328   1.422   0.025  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.179   1.312   0.355  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.360   0.511   0.129  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.843  -0.175  -0.934  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.033  -0.766  -0.561  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.227  -0.403   0.744  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.241   0.338   1.121  1.00  0.00           O  
HETATM   12  H1  UNL     1      -1.587  -1.734   1.119  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.069  -0.762   0.699  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.577  -2.096  -0.399  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.360  -1.043  -0.624  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.666  -0.305  -1.567  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.000   2.745   0.722  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.286   2.330   0.805  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.376  -0.236  -1.916  1.00  0.00           H  
HETATM   20  H9  UNL     1       3.655  -1.376  -1.191  1.00  0.00           H  
HETATM   21  H10 UNL     1       4.060  -0.682   1.367  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4    6    6
CONECT    4    5    5   17
CONECT    6    7   18
CONECT    7    8    8   11
CONECT    8    9   19
CONECT    9   10   10   20
CONECT   10   11   21
END
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SMILES for HMDB0038355 (2-Ethyl-4-(2-furanyl)-2-propenal)

CC\C(C=O)=C/C1=CC=CO1
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INCHI for HMDB0038355 (2-Ethyl-4-(2-furanyl)-2-propenal)

InChI=1S/C9H10O2/c1-2-8(7-10)6-9-4-3-5-11-9/h3-7H,2H2,1H3/b8-6+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(2-Furanylmethylene)-butanalHMDB
2-(2-Furanylmethylene)butanalHMDB
2-Ethyl-3-(2-furyl)acrylaldehydeHMDB
2-Ethyl-3-furyl-2-propenalHMDB
2-Ethyl-3-furylacroleinHMDB
2-Furfurylidene butyraldehydeHMDB
2-FurfurylidenebutyraldehydeHMDB
2-FurfurylidinebutyraldehydeHMDB
3-Furyl-2-ethyl-2-propenalHMDB
3-Furyl-2-ethylacroleinHMDB
a-Ethyl-b-2-furylacroleinHMDB
alpha-Ethyl-2-furanacroleinHMDB
alpha-EthylfurylacroleinHMDB
FEMA 2492HMDB
Chemical FormulaC9H10O2
Average Molecular Weight150.1745
Monoisotopic Molecular Weight150.068079564
IUPAC Name(2E)-2-(furan-2-ylmethylidene)butanal
Traditional Name(2E)-2-(furan-2-ylmethylidene)butanal
CAS Registry Number770-27-4
SMILES
CC\C(C=O)=C/C1=CC=CO1
InChI Identifier
InChI=1S/C9H10O2/c1-2-8(7-10)6-9-4-3-5-11-9/h3-7H,2H2,1H3/b8-6+
InChI KeyUCPFCQBLYDXPTR-SOFGYWHQSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Furan
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
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. @ 30.00 mm HgThe Good Scents Company Information System
Water Solubility951.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.250 (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 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 IDFDB017692
KNApSAcK IDNot Available
Chemspider ID4940518
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6435826
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1021941
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.. .