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Showing metabocard for Ethyl crotonate (HMDB0039581)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:05:07 UTC
Update Date2023-02-21 17:27:00 UTC
HMDB IDHMDB0039581
Secondary Accession Numbers
  • HMDB39581
Metabolite Identification
Common NameEthyl crotonate
DescriptionEthyl crotonate is found in alcoholic beverages. Ethyl crotonate is a component of strawberry aroma, guava fruit and peel (Psidium guajava), pineapple, yellow passion fruit and other fruits. Also present in white wine and mussels. Ethyl crotonate is a flavouring ingredient.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039581 (Ethyl crotonate)

  Mrv0541 05061311152D          

  8  7  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for HMDB0039581 (Ethyl crotonate)

HMDB0039581
     RDKit          3D
Ethyl crotonate
 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.9670   -0.0925   -1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271   -0.2561    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -0.2387    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110   -0.0476   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    0.1021   -1.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043   -0.0242    0.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943    0.1627   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780    0.1371    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    0.9157   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954   -0.0626   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734   -0.8724   -1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042   -0.4014    1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1930   -0.3680    1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623    1.1530   -1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0886   -0.6088   -1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1884    0.3423    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745    0.9625   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422   -0.8030    0.0331 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
M  END
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3D SDF for HMDB0039581 (Ethyl crotonate)

  Mrv0541 05061311152D          

  8  7  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039581

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)\C=C/C

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3/b5-3-

> <INCHI_KEY>
ZFDIRQKJPRINOQ-HYXAFXHYSA-N

> <FORMULA>
C6H10O2

> <MOLECULAR_WEIGHT>
114.1424

> <EXACT_MASS>
114.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.345876955632836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (2Z)-but-2-enoate

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
1.655617631333333

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.789815320886001

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
32.4826

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2Z)-but-2-enoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0039581 (Ethyl crotonate)

HMDB0039581
     RDKit          3D
Ethyl crotonate
 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.9670   -0.0925   -1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271   -0.2561    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -0.2387    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110   -0.0476   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    0.1021   -1.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043   -0.0242    0.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943    0.1627   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780    0.1371    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    0.9157   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954   -0.0626   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734   -0.8724   -1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042   -0.4014    1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1930   -0.3680    1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623    1.1530   -1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0886   -0.6088   -1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1884    0.3423    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745    0.9625   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422   -0.8030    0.0331 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
M  END
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PDB for HMDB0039581 (Ethyl crotonate)

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       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    4    6                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0039581 (Ethyl crotonate)

COMPND    HMDB0039581
HETATM    1  C1  UNL     1      -2.967  -0.093  -1.036  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.627  -0.256   0.367  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.392  -0.239   0.812  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.311  -0.048  -0.136  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.500   0.102  -1.364  1.00  0.00           O  
HETATM    6  O2  UNL     1       1.004  -0.024   0.303  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.094   0.163  -0.609  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.378   0.137   0.188  1.00  0.00           C  
HETATM    9  H1  UNL     1      -2.669   0.916  -1.444  1.00  0.00           H  
HETATM   10  H2  UNL     1      -4.095  -0.063  -1.126  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.573  -0.872  -1.720  1.00  0.00           H  
HETATM   12  H4  UNL     1      -3.404  -0.401   1.107  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.193  -0.368   1.889  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.962   1.153  -1.126  1.00  0.00           H  
HETATM   15  H7  UNL     1       2.089  -0.609  -1.400  1.00  0.00           H  
HETATM   16  H8  UNL     1       3.188   0.342   1.262  1.00  0.00           H  
HETATM   17  H9  UNL     1       4.075   0.962  -0.142  1.00  0.00           H  
HETATM   18  H10 UNL     1       3.942  -0.803   0.033  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3   12
CONECT    3    4   13
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   14   15
CONECT    8   16   17   18
END
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SMILES for HMDB0039581 (Ethyl crotonate)

CCOC(=O)\C=C/C
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INCHI for HMDB0039581 (Ethyl crotonate)

InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3/b5-3-
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC6H10O2
Average Molecular Weight114.1424
Monoisotopic Molecular Weight114.068079564
IUPAC Nameethyl (2Z)-but-2-enoate
Traditional Nameethyl (2Z)-but-2-enoate
CAS Registry Number623-70-1
SMILES
CCOC(=O)\C=C/C
InChI Identifier
InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3/b5-3-
InChI KeyZFDIRQKJPRINOQ-HYXAFXHYSA-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
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point132.00 to 134.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility4259 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.848 (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 IDFDB019204
KNApSAcK IDC00052890
Chemspider ID4510483
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5354263
PDB IDNot Available
ChEBI ID87334
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1433271
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.