Showing metabocard for Ethyl sorbate (MMDBc0047701)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:38:41 UTC
Update Date2025-01-16 07:19:21 UTC
Metabolite IDMMDBc0047701
Metabolite Identification
Common NameEthyl sorbate
DescriptionEthyl sorbate is a flavouring ingredient.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f53ba142bb0>


  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
Download

3D MOL for #<Metabolite:0x00007f53ba142bb0>

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:0x00007f53ba142bb0>


  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:0x00007f53ba142bb0>

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:0x00007f53ba142bb0>

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:0x00007f53ba142bb0>

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:0x00007f53ba142bb0>

CCOC(=O)\C=C\C=C\C
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INCHI for #<Metabolite:0x00007f53ba142bb0>

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