Showing metabocard for Ethyl-2-butenoate (MMDBc0033426)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:48:07 UTC
Update Date2022-08-31 22:36:01 UTC
Metabolite IDMMDBc0033426
Metabolite Identification
Common NameEthyl-2-butenoate
DescriptionEthyl-2-butenoate is a volatile ethyl ester found in wine and produced during fermentation by yeast. Ethyl esters are formed by the reaction of ethanol with a fatty acid. They typically have pleasant sweet aromas. The concentrations of ethyl ester decrease over time as a wine ages due to spontaneous hydrolysis.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecf044e2d0>


  Mrv0541 02241223102D          

  8  7  0  0  0  0            999 V2000
    0.7171   -0.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341   -1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388   -0.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559   -1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2363    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4341   -2.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512   -2.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  3  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  7  8  1  0  0  0  0
M  CHG  1   6  -1
M  END
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3D MOL for #<Metabolite:0x00007fecf044e2d0>

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3D SDF for #<Metabolite:0x00007fecf044e2d0>

  Mrv0541 02241223102D          

  8  7  0  0  0  0            999 V2000
    0.7171   -0.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341   -1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388   -0.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559   -1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2363    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4341   -2.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512   -2.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  3  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  7  8  1  0  0  0  0
M  CHG  1   6  -1
M  END
> <DATABASE_ID>
MMDBc0033426

> <DATABASE_NAME>
MIME

> <SMILES>
CCC(=CC)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O2/c1-3-5(4-2)6(7)8/h3H,4H2,1-2H3,(H,7,8)/p-1

> <INCHI_KEY>
KFSQJVOLYQRELE-UHFFFAOYSA-M

> <FORMULA>
C6H9O2

> <MOLECULAR_WEIGHT>
113.1345

> <EXACT_MASS>
113.060254532

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.823132054250609

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylbut-2-enoate

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.759701441666667

> <ALOGPS_LOGS>
-0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.056968544167764

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
42.7601

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecf044e2d0>
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PDB for #<Metabolite:0x00007fecf044e2d0>
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.339  -1.546   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.677  -2.308   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.992  -1.546   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.331  -2.308   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.339   0.000   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000  -2.308   0.000  0.00  0.00           O-1
HETATM    7  C   UNK     0       2.677  -3.854   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.016  -4.616   0.000  0.00  0.00           C+0
CONECT    1    2    6    5                                                  
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    1                                                            
CONECT    6    1                                                            
CONECT    7    2    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for #<Metabolite:0x00007fecf044e2d0>
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SMILES for #<Metabolite:0x00007fecf044e2d0>
CCC(=CC)C([O-])=O
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INCHI for #<Metabolite:0x00007fecf044e2d0>
InChI=1S/C6H10O2/c1-3-5(4-2)6(7)8/h3H,4H2,1-2H3,(H,7,8)/p-1
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Synonyms
ValueSource
Ethyl-2-butenoic acidGenerator
Molecular FormulaC6H9O2
Average Mass113.1345
Monoisotopic Mass113.060254532
IUPAC Name2-ethylbut-2-enoate
Traditional Name2-ethylbut-2-enoate
CAS Registry Number10544-63-5
SMILES
CCC(=CC)C([O-])=O
InChI Identifier
InChI=1S/C6H10O2/c1-3-5(4-2)6(7)8/h3H,4H2,1-2H3,(H,7,8)/p-1
InChI KeyKFSQJVOLYQRELE-UHFFFAOYSA-M