Showing metabocard for 2-Ethoxy-hexa-3,5-diene (MMDBc0033555)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:53:22 UTC
Update Date2022-08-31 22:36:44 UTC
Metabolite IDMMDBc0033555
Metabolite Identification
Common Name2-Ethoxy-hexa-3,5-diene
Description2-Ethoxy-hexa-3,5-diene is a compound responsible for crushed geranium leaves odors. It is detected in wines treated with sorbic acid used as a yeast inhibitor for the stabilization of table wines containing residual sugar. 2-Ethoxy-hexa-3,5-diene is spontaneously formed from sorbyl alcohol (2,4-hexadien-1-ol) which is obtained from sorbic acid by the action of lactic acid bacteria. Sorbyl alcohol and thus 2-ethoxy-hexa-3,5-diene are also formed in wines with bacterial spoilage. [Chisholm 1992]
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f1240b9c130>


  Mrv0541 02241223182D          

  9  8  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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
    0.0000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f1240b9c130>

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3D SDF for #<Metabolite:0x00007f1240b9c130>

  Mrv0541 02241223182D          

  9  8  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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
    0.0000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033555

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O/c1-4-6-7-8(3)9-5-2/h4,6-8H,1,5H2,2-3H3/b7-6+

> <INCHI_KEY>
IXTXFMUQEVEFFL-VOTSOKGWSA-N

> <FORMULA>
C8H14O

> <MOLECULAR_WEIGHT>
126.1962

> <EXACT_MASS>
126.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.697241113823857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-5-ethoxyhexa-1,3-diene

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.1563979109999996

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.168089449065679

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
41.6612

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-5-ethoxyhexa-1,3-diene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007f1240b9c130>
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PDB for #<Metabolite:0x00007f1240b9c130>
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  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.310   1.334   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.540   5.335   0.000  0.00  0.00           C+0
CONECT    1    2    8                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    2                                                            
CONECT    8    1    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for #<Metabolite:0x00007f1240b9c130>
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SMILES for #<Metabolite:0x00007f1240b9c130>
CCOC(C)\C=C\C=C
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INCHI for #<Metabolite:0x00007f1240b9c130>
InChI=1S/C8H14O/c1-4-6-7-8(3)9-5-2/h4,6-8H,1,5H2,2-3H3/b7-6+
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SynonymsNot Available
Molecular FormulaC8H14O
Average Mass126.1962
Monoisotopic Mass126.10446507
IUPAC Name(3E)-5-ethoxyhexa-1,3-diene
Traditional Name(3E)-5-ethoxyhexa-1,3-diene
CAS Registry Number56752-55-7
SMILES
CCOC(C)\C=C\C=C
InChI Identifier
InChI=1S/C8H14O/c1-4-6-7-8(3)9-5-2/h4,6-8H,1,5H2,2-3H3/b7-6+
InChI KeyIXTXFMUQEVEFFL-VOTSOKGWSA-N