Showing metabocard for Ethyl sorbate (MMDBc0047701)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:38:41 UTC
Update Date2024-04-30 20:28:54 UTC
Metabolite IDMMDBc0047701
Metabolite Identification
Common NameEthyl sorbate
DescriptionEthyl sorbate, also known as ethyl sorbic acid, 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 sorbate.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000564af39a5288>


  Mrv0541 02241214572D          

 10  9  0  0  0  0            999 V2000
   -0.0007   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  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
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x0000564af39a5288>

HMDB0040463
     RDKit          3D
Ethyl sorbate
 22 21  0  0  0  0  0  0  0  0999 V2000
    4.6963   -0.2780    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319   -0.4480   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    0.0475    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8958   -0.1005    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0318    0.3921    1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4693    0.2189    0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503    0.6892    1.5762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080   -0.4749   -0.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967   -0.6454   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    0.6957   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1935   -0.2182   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8712    0.6796    0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1044   -1.1463    0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078   -0.9814   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    0.5875    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583   -0.6382   -0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268    0.9320    1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476   -1.1545   -1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8010   -1.2594    0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2329    1.0809    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8904    0.5863   -1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245    1.4349   -1.2577 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
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  9 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
M  END
Download

3D SDF for #<Metabolite:0x0000564af39a5288>


  Mrv0541 02241214572D          

 10  9  0  0  0  0            999 V2000
   -0.0007   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  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
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047701

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3/b5-3+,7-6+

> <INCHI_KEY>
OZZYKXXGCOLLLO-TWTPFVCWSA-N

> <FORMULA>
C8H12O2

> <MOLECULAR_WEIGHT>
140.1797

> <EXACT_MASS>
140.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.824900756316012

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (2E,4E)-hexa-2,4-dienoate

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.1828333046666666

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.805472430652509

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
42.8012

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2E,4E)-hexa-2,4-dienoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x0000564af39a5288>

HMDB0040463
     RDKit          3D
Ethyl sorbate
 22 21  0  0  0  0  0  0  0  0999 V2000
    4.6963   -0.2780    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319   -0.4480   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    0.0475    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8958   -0.1005    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0318    0.3921    1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4693    0.2189    0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503    0.6892    1.5762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080   -0.4749   -0.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967   -0.6454   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    0.6957   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1935   -0.2182   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8712    0.6796    0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1044   -1.1463    0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078   -0.9814   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    0.5875    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583   -0.6382   -0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268    0.9320    1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476   -1.1545   -1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8010   -1.2594    0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2329    1.0809    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8904    0.5863   -1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245    1.4349   -1.2577 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
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  9 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
M  END
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PDB for #<Metabolite:0x0000564af39a5288>

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      -0.001  -1.154   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.333  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -1.154   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.332  -1.154   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.333  -0.385   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -1.154   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.333   1.154   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.998  -0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.332  -1.154   0.000  0.00  0.00           C+0
CONECT    1    6    2                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    1    7    8                                                  
CONECT    7    6    9                                                       
CONECT    8    6                                                            
CONECT    9    7   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for #<Metabolite:0x0000564af39a5288>

COMPND    HMDB0040463
HETATM    1  C1  UNL     1       4.696  -0.278   0.058  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.232  -0.448  -0.227  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.303   0.047   0.569  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.896  -0.100   0.320  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.032   0.392   1.111  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.469   0.219   0.821  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.350   0.689   1.576  1.00  0.00           O  
HETATM    8  O2  UNL     1      -1.908  -0.475  -0.305  1.00  0.00           O  
HETATM    9  C7  UNL     1      -3.297  -0.645  -0.591  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.985   0.696  -0.758  1.00  0.00           C  
HETATM   11  H1  UNL     1       5.194  -0.218  -0.932  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.871   0.680   0.603  1.00  0.00           H  
HETATM   13  H3  UNL     1       5.104  -1.146   0.612  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.908  -0.981  -1.093  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.649   0.587   1.446  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.558  -0.638  -0.553  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.227   0.932   1.987  1.00  0.00           H  
HETATM   18  H8  UNL     1      -3.348  -1.155  -1.575  1.00  0.00           H  
HETATM   19  H9  UNL     1      -3.801  -1.259   0.154  1.00  0.00           H  
HETATM   20  H10 UNL     1      -4.233   1.081   0.247  1.00  0.00           H  
HETATM   21  H11 UNL     1      -4.890   0.586  -1.401  1.00  0.00           H  
HETATM   22  H12 UNL     1      -3.325   1.435  -1.258  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3   14
CONECT    3    4   15
CONECT    4    5    5   16
CONECT    5    6   17
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   18   19
CONECT   10   20   21   22
END
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SMILES for #<Metabolite:0x0000564af39a5288>

CCOC(=O)\C=C\C=C\C
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INCHI for #<Metabolite:0x0000564af39a5288>

InChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3/b5-3+,7-6+
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Synonyms
ValueSource
Ethyl sorbic acidGenerator
(e,e)-Ethyl 2,4-hexadienoateHMDB
2,4-Hexadienoic acid, ethyl esterHMDB
2,4-Hexadienoic acid, ethyl ester (9ci)HMDB
2,4-Hexadienoic acid, ethyl ester, (e,e)- (9ci)HMDB
2,4-Hexadienoic acid, ethyl ester, (e,e)-)HMDB
Ethyl (2E,4E)-2,4-hexadienoateHMDB
Ethyl (e,e)-2,4-hexadienoateHMDB
Ethyl 2,4-hexadienoateHMDB
Ethyl ester(2E,4E)-2,4-hexadienoic acidHMDB
Ethyl ester(e,e)-2,4-hexadienoic acidHMDB
Ethyl hexa-2,4-dienoateHMDB
Ethyl trans,trans-2,4-hexadienoateHMDB
FEMA 2459HMDB
Sorbic acid, ethyl esterHMDB
Molecular FormulaC8H12O2
Average Mass140.1797
Monoisotopic Mass140.083729628
IUPAC Nameethyl (2E,4E)-hexa-2,4-dienoate
Traditional Nameethyl (2E,4E)-hexa-2,4-dienoate
CAS Registry NumberNot Available
SMILES
CCOC(=O)\C=C\C=C\C
InChI Identifier
InChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3/b5-3+,7-6+
InChI KeyOZZYKXXGCOLLLO-TWTPFVCWSA-N