Showing metabocard for Sorbic acid (MMDBc0033712)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 05:00:01 UTC
Update Date2022-08-31 22:37:57 UTC
Metabolite IDMMDBc0033712
Metabolite Identification
Common NameSorbic acid
Description(2E,4E)-2,4-Hexadienoic acid, also known as (e,e)-sa or (e,e)-2,4-hexadienoate, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review a significant number of articles have been published on (2E,4E)-2,4-Hexadienoic acid.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f1240d99a28>


  Mrv0541 02241219072D          

  8  7  0  0  0  0            999 V2000
    0.7132   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.6184    0.0000 O   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
M  END
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3D MOL for #<Metabolite:0x00007f1240d99a28>

HMDB0029581
     RDKit          3D
(2E,4E)-2,4-Hexadienoic acid
 16 15  0  0  0  0  0  0  0  0999 V2000
   -3.1314    0.2053   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041    0.4849   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274   -0.3298   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838    0.0044   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   -0.8062    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0463   -0.4377   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625   -1.2169    0.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    0.7514   -0.7578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3527   -0.9004   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479    0.5065    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079    0.7500   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045    1.4149   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -1.2580    0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327    0.9413   -0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154   -1.7453    0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3853    1.6357   -0.2723 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
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  8 16  1  0
M  END
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3D SDF for #<Metabolite:0x00007f1240d99a28>


  Mrv0541 02241219072D          

  8  7  0  0  0  0            999 V2000
    0.7132   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.6184    0.0000 O   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
M  END
> <DATABASE_ID>
MMDBc0033712

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+

> <INCHI_KEY>
WSWCOQWTEOXDQX-MQQKCMAXSA-N

> <FORMULA>
C6H8O2

> <MOLECULAR_WEIGHT>
112.1265

> <EXACT_MASS>
112.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.79749525845454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E)-hexa-2,4-dienoic acid

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.4467979606666663

> <ALOGPS_LOGS>
-0.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.007006715873307

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
33.2835

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sorbic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f1240d99a28>

HMDB0029581
     RDKit          3D
(2E,4E)-2,4-Hexadienoic acid
 16 15  0  0  0  0  0  0  0  0999 V2000
   -3.1314    0.2053   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041    0.4849   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274   -0.3298   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838    0.0044   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   -0.8062    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0463   -0.4377   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625   -1.2169    0.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    0.7514   -0.7578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3527   -0.9004   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479    0.5065    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079    0.7500   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045    1.4149   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -1.2580    0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327    0.9413   -0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154   -1.7453    0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3853    1.6357   -0.2723 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
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  8 16  1  0
M  END
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PDB for #<Metabolite:0x00007f1240d99a28>

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       1.331  -1.154   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -1.154   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.668  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.000  -1.154   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.665  -0.385   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.000  -1.154   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.665   1.154   0.000  0.00  0.00           O+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                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for #<Metabolite:0x00007f1240d99a28>

COMPND    HMDB0029581
HETATM    1  C1  UNL     1      -3.131   0.205  -0.184  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.704   0.485  -0.389  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.727  -0.330  -0.031  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.684   0.004  -0.262  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.662  -0.806   0.094  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.046  -0.438  -0.152  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.962  -1.217   0.191  1.00  0.00           O  
HETATM    8  O2  UNL     1       3.404   0.751  -0.758  1.00  0.00           O  
HETATM    9  H1  UNL     1      -3.353  -0.900  -0.237  1.00  0.00           H  
HETATM   10  H2  UNL     1      -3.448   0.507   0.852  1.00  0.00           H  
HETATM   11  H3  UNL     1      -3.708   0.750  -0.961  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.405   1.415  -0.863  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.016  -1.258   0.442  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.933   0.941  -0.737  1.00  0.00           H  
HETATM   15  H7  UNL     1       1.415  -1.745   0.571  1.00  0.00           H  
HETATM   16  H8  UNL     1       3.385   1.636  -0.272  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3   12
CONECT    3    4   13
CONECT    4    5    5   14
CONECT    5    6   15
CONECT    6    7    7    8
CONECT    8   16
END
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SMILES for #<Metabolite:0x00007f1240d99a28>

C\C=C\C=C\C(O)=O
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INCHI for #<Metabolite:0x00007f1240d99a28>

InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+
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Synonyms
ValueSource
(e,e)-1,3-Pentadiene-1-carboxylic acidChEBI
(e,e)-2,4-Hexadienoic acidChEBI
(e,e)-SAChEBI
(e,e)-Sorbic acidChEBI
1,3-Pentadiene-1-carboxylic acidChEBI
alpha-trans-gamma-trans-Sorbic acidChEBI
SAChEBI
trans,trans-2,4-Hexadienoic acidChEBI
trans,trans-SAChEBI
trans,trans-Sorbic acidChEBI
(e,e)-1,3-Pentadiene-1-carboxylateGenerator
(e,e)-2,4-HexadienoateGenerator
(e,e)-SorbateGenerator
1,3-Pentadiene-1-carboxylateGenerator
a-trans-g-trans-SorbateGenerator
a-trans-g-trans-Sorbic acidGenerator
alpha-trans-gamma-trans-SorbateGenerator
Α-trans-γ-trans-sorbateGenerator
Α-trans-γ-trans-sorbic acidGenerator
trans,trans-2,4-HexadienoateGenerator
trans,trans-SorbateGenerator
(2E,4E)-2,4-HexadienoateGenerator
(2E,4E)-2,4-Hexadienoic acidChEBI
SorbateGenerator, HMDB
(2-Butenylidene)-acetic acidHMDB
(2-Butenylidene)acetic acidHMDB
(2E,4E)-Hexa-2,4-dienoic acidHMDB
2, 4-Hexadienoic acid potassium saltHMDB
2,4-Hexadienoic acidHMDB
2-Propenylacrylic acidHMDB
2E,4E-Hexadienoic acidHMDB
Acidum sorbicumHMDB
alpha-trans-laquo gammaraquo -trans-Sorbic acidHMDB
Crotylidene acetic acidHMDB
Crotylidene-acetic acidHMDB
FEMA 3921HMDB
Hexa-2,4-dienoic acidHMDB
Hexadienic acidHMDB
Hexadienoic acidHMDB
Hexadienoic acid, (e,e)HMDB
Hexadienoic acid1,3-pentadiene-1-carboxylic acidHMDB
PanosorbHMDB
PreservastatHMDB
Sorbic acid (NF)HMDB
Sorbic acid, potassium saltHMDB
SorbistatHMDB
trans-trans-2,4-Hexadienoic acidHMDB
Acid, sorbicMeSH
Sorbate, sodiumMeSH
Sorbate, potassiumMeSH
Acid, propenylacrylicMeSH
Potassium sorbateMeSH
Sodium sorbateMeSH
Acid, hexadienoicMeSH
Propenylacrylic acidMeSH
Molecular FormulaC6H8O2
Average Mass112.1265
Monoisotopic Mass112.0524295
IUPAC Name(2E,4E)-hexa-2,4-dienoic acid
Traditional Namesorbic acid
CAS Registry Number110-44-1
SMILES
C\C=C\C=C\C(O)=O
InChI Identifier
InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+
InChI KeyWSWCOQWTEOXDQX-MQQKCMAXSA-N