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Showing metabocard for Ethyl 2-furanacrylate (HMDB0041611)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:18:12 UTC
Update Date2023-02-21 17:28:53 UTC
HMDB IDHMDB0041611
Secondary Accession Numbers
  • HMDB41611
Metabolite Identification
Common NameEthyl 2-furanacrylate
DescriptionEthyl 2-furanacrylate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Ethyl 2-furanacrylate.
Structure
Data?1677000533
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041611 (Ethyl 2-furanacrylate)

  Mrv1652307201900092D          

 14 14  0  0  0  0            999 V2000
   -3.0046    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    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
    0.5678    1.9393    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
    0.1553   -0.1553    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
   -0.8612    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    2.3518    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
    1.2822    2.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 H   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
  6  5  2  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0041611 (Ethyl 2-furanacrylate)

HMDB0041611
     RDKit          3D
Ethyl 2-furanacrylate
 22 22  0  0  0  0  0  0  0  0999 V2000
    4.3352    0.6088   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8655    0.7694   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410   -0.2624    0.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153   -0.2410    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2641    0.6878   -0.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499   -1.3102    0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407   -1.4555    0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486   -0.5610    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5509   -0.7395    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1394    0.2568   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1053    1.0332   -0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188    0.5045   -0.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6586    1.1381    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -0.4428   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    1.1355   -0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    1.7243    0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328    0.7264   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6814   -2.0598    1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611   -2.3255    1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0521   -1.5410    0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1852    0.4200   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381    1.9339   -1.5514 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  6 18  1  0
  7 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
M  END
Download

3D SDF for HMDB0041611 (Ethyl 2-furanacrylate)

  Mrv1652307201900092D          

 14 14  0  0  0  0            999 V2000
   -3.0046    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    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
    0.5678    1.9393    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
    0.1553   -0.1553    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
   -0.8612    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    2.3518    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
    1.2822    2.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 H   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
  6  5  2  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041611

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(=C(/[H])C1=CC=CO1)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c1-2-11-9(10)6-5-8-4-3-7-12-8/h3-7H,2H2,1H3/b6-5-

> <INCHI_KEY>
MWZBTMXISMOMAE-WAYWQWQTSA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.176

> <EXACT_MASS>
166.062994182

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.305526295686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (2Z)-3-(furan-2-yl)prop-2-enoate

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
1.9323682480000004

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8739657369433584

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
44.9685

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2Z)-3-(furan-2-yl)prop-2-enoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0041611 (Ethyl 2-furanacrylate)

HMDB0041611
     RDKit          3D
Ethyl 2-furanacrylate
 22 22  0  0  0  0  0  0  0  0999 V2000
    4.3352    0.6088   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8655    0.7694   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410   -0.2624    0.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153   -0.2410    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2641    0.6878   -0.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499   -1.3102    0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407   -1.4555    0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486   -0.5610    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5509   -0.7395    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1394    0.2568   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1053    1.0332   -0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188    0.5045   -0.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6586    1.1381    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -0.4428   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    1.1355   -0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    1.7243    0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328    0.7264   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6814   -2.0598    1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611   -2.3255    1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0521   -1.5410    0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1852    0.4200   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381    1.9339   -1.5514 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  6 18  1  0
  7 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
M  END
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PDB for HMDB0041611 (Ethyl 2-furanacrylate)

HEADER    PROTEIN                                 20-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUL-19         0                                  
HETATM    1  C   UNK     0      -5.609   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.275   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       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.608   3.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.608   2.080   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.941   4.390   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM   13  H   UNK     0       2.393   4.390   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0      -0.274   5.930   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1   11                                                       
CONECT    3    4    7                                                       
CONECT    4    3    8                                                       
CONECT    5    6    8   13                                                  
CONECT    6    5    9   14                                                  
CONECT    7    3   12                                                       
CONECT    8    4    5   12                                                  
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    2    9                                                       
CONECT   12    7    8                                                       
CONECT   13    5                                                            
CONECT   14    6                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0041611 (Ethyl 2-furanacrylate)

COMPND    HMDB0041611
HETATM    1  C1  UNL     1       4.335   0.609  -0.114  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.866   0.769  -0.327  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.141  -0.262   0.329  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.715  -0.241   0.214  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.264   0.688  -0.453  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.050  -1.310   0.900  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.241  -1.456   0.909  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.149  -0.561   0.233  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.551  -0.739   0.257  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.139   0.257  -0.466  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.105   1.033  -0.925  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.019   0.505  -0.487  1.00  0.00           O  
HETATM   13  H1  UNL     1       4.659   1.138   0.817  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.657  -0.443  -0.095  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.857   1.136  -0.956  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.483   1.724   0.088  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.633   0.726  -1.401  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.681  -2.060   1.457  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.661  -2.325   1.475  1.00  0.00           H  
HETATM   20  H8  UNL     1      -4.052  -1.541   0.771  1.00  0.00           H  
HETATM   21  H9  UNL     1      -5.185   0.420  -0.651  1.00  0.00           H  
HETATM   22  H10 UNL     1      -3.238   1.934  -1.551  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   18
CONECT    7    8   19
CONECT    8    9    9   12
CONECT    9   10   20
CONECT   10   11   11   21
CONECT   11   12   22
END
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SMILES for HMDB0041611 (Ethyl 2-furanacrylate)

[H]\C(=C(/[H])C1=CC=CO1)C(=O)OCC
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INCHI for HMDB0041611 (Ethyl 2-furanacrylate)

InChI=1S/C9H10O3/c1-2-11-9(10)6-5-8-4-3-7-12-8/h3-7H,2H2,1H3/b6-5-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Ethyl 2-furanacrylic acidGenerator
Chemical FormulaC9H10O3
Average Molecular Weight166.176
Monoisotopic Molecular Weight166.062994182
IUPAC Nameethyl (2Z)-3-(furan-2-yl)prop-2-enoate
Traditional Nameethyl (2Z)-3-(furan-2-yl)prop-2-enoate
CAS Registry Number53282-12-5
SMILES
[H]\C(=C(/[H])C1=CC=CO1)C(=O)OCC
InChI Identifier
InChI=1S/C9H10O3/c1-2-11-9(10)6-5-8-4-3-7-12-8/h3-7H,2H2,1H3/b6-5-
InChI KeyMWZBTMXISMOMAE-WAYWQWQTSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Furan
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Carbonyl group
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point24.5 °CNot Available
Boiling Point230.00 to 233.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility818.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.329 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • 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 IDFDB021766
KNApSAcK IDNot Available
Chemspider ID1267382
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1550909
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1597541
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.