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Showing NP-Card for 2,5-dichloro-cis,cis-muconate (NP0334307)

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Record Information
Version2.0
Created at2024-09-09 23:05:41 UTC
Updated at2024-09-09 23:05:41 UTC
NP-MRD IDNP0334307
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,5-dichloro-cis,cis-muconate
Description2,5-Dichloro-cis,cis-muconate, also known as (2e,4e)-2,5-dichloromuconate, is a member of the class of compounds known as medium-chain fatty acids. Medium-chain fatty acids are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. 2,5-Dichloro-cis,cis-muconate is practically insoluble (in water) and a moderately acidic compound (based on its pKa). 2,5-Dichloro-cis,cis-muconate can be found in a number of food items such as garlic, swede, komatsuna, and bitter gourd, which makes 2,5-dichloro-cis,cis-muconate a potential biomarker for the consumption of these food products.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334307 (2,5-dichloro-cis,cis-muconate)


  Mrv2104 05252301372D          

 14 13  0  0  0  0            999 V2000
    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
    2.0625    0.7145    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
    2.4750    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
    2.4750    1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2 14  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
M  CHG  2  10  -1  12  -1
M  END
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3D MOL for NP0334307 (2,5-dichloro-cis,cis-muconate)

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3D SDF for NP0334307 (2,5-dichloro-cis,cis-muconate)

  Mrv2104 05252301372D          

 14 13  0  0  0  0            999 V2000
    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
    2.0625    0.7145    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
    2.4750    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
    2.4750    1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2 14  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
M  CHG  2  10  -1  12  -1
M  END
> <DATABASE_ID>
NP0334307

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(\C(\[H])=C(\Cl)C([O-])=O)=C(\Cl)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/b3-1-,4-2+

> <INCHI_KEY>
HECLTTZJJYETPR-HSFFGMMNSA-L

> <FORMULA>
C6H2Cl2O4

> <MOLECULAR_WEIGHT>
208.98

> <EXACT_MASS>
207.9341111

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
16.032724141314546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,4E)-2,5-dichlorohexa-2,4-dienedioate

> <JCHEM_LOGP>
1.2642059753333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3165940810377195

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5473975648761433

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
66.1824

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
C6H2cl2O4

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334307 (2,5-dichloro-cis,cis-muconate)
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PDB for NP0334307 (2,5-dichloro-cis,cis-muconate)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   1.334   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       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       4.620   2.667   0.000  0.00  0.00          Cl+0
HETATM    8 Cl   UNK     0      -0.770   1.334   0.000  0.00  0.00          Cl+0
HETATM    9  O   UNK     0       6.160   0.000   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.850  -1.334   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O-1
HETATM   13  H   UNK     0       1.540   2.667   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       2.310  -1.334   0.000  0.00  0.00           H+0
CONECT    1   13    2    3                                                  
CONECT    2    1   14    4                                                  
CONECT    3    1    5    7                                                  
CONECT    4    2    6    8                                                  
CONECT    5    3    9   10                                                  
CONECT    6    4   11   12                                                  
CONECT    7    3                                                            
CONECT    8    4                                                            
CONECT    9    5                                                            
CONECT   10    5                                                            
CONECT   11    6                                                            
CONECT   12    6                                                            
CONECT   13    1                                                            
CONECT   14    2                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0334307 (2,5-dichloro-cis,cis-muconate)
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SMILES for NP0334307 (2,5-dichloro-cis,cis-muconate)
[H]\C(\C(\[H])=C(\Cl)C([O-])=O)=C(\Cl)C([O-])=O
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INCHI for NP0334307 (2,5-dichloro-cis,cis-muconate)
InChI=1S/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/b3-1-,4-2+
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View in JSmol
Synonyms
ValueSource
2,5-Dichloro-cis,cis-muconic acidGenerator
Chemical FormulaC6H2Cl2O4
Average Mass208.9800 Da
Monoisotopic Mass207.93411 Da
IUPAC Name(2Z,4E)-2,5-dichlorohexa-2,4-dienedioate
Traditional NameC6H2cl2O4
CAS Registry NumberNot Available
SMILES
[H]\C(\C(\[H])=C(\Cl)C([O-])=O)=C(\Cl)C([O-])=O
InChI Identifier
InChI=1S/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/b3-1-,4-2+
InChI KeyHECLTTZJJYETPR-HSFFGMMNSA-L
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description 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.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentMedium-chain fatty acids  
Alternative Parents
Substituents
  • Medium-chain fatty acid
    • 

  • Halogenated fatty acid
    • 

  • Unsaturated fatty acid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Alpha-halocarboxylic acid or derivatives
    • 

  • Alpha-halocarboxylic acid
    • 

  • Chloroalkene
    • 

  • Haloalkene
    • 

  • Vinyl halide
    • 

  • Vinyl chloride
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organochloride
    • 

  • Organohalogen compound
    • 

  • Carbonyl group
    • 

  • Organic anion
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.26ChemAxon
pKa (Strongest Acidic)2.55ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area80.26 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity66.18 m³·mol⁻¹ChemAxon
Polarizability16.03 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available