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Showing metabocard for 2,5-Dichloro-4-oxohex-2-enedioate (HMDB0060363)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-17 00:56:30 UTC
Update Date2022-03-07 03:17:44 UTC
HMDB IDHMDB0060363
Secondary Accession Numbers
  • HMDB60363
Metabolite Identification
Common Name2,5-Dichloro-4-oxohex-2-enedioate
Description2,5-Dichloro-4-oxohex-2-enedioate belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. 2,5-Dichloro-4-oxohex-2-enedioate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 2,5-Dichloro-4-oxohex-2-enedioate exists in all living organisms, ranging from bacteria to humans. These are keto acids with a 6 to 12 carbon atoms long side chain.
Structure
Data?1563866050
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060363 (2,5-Dichloro-4-oxohex-2-enedioate)


  Mrv0541 08131209242D          

 14 13  0  0  0  0            999 V2000
    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
    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
   -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 C   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
    2.4750   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  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
    3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 O   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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  2  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  6  1  0  0  0  0
 14  1  1  0  0  0  0
M  END
Download

3D MOL for HMDB0060363 (2,5-Dichloro-4-oxohex-2-enedioate)

HMDB0060363
     RDKit          3D
2,5-Dichloro-4-oxohex-2-enedioate
 17 16  0  0  0  0  0  0  0  0999 V2000
   -3.8681   -0.7582    1.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -0.6100    0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848   -1.7376    0.9818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101    0.6561    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4440    1.9780    0.1262 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893    0.9543   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224    0.0485    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918   -1.1206    0.3639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419    0.6553   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983    1.1781   -2.1514 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5173   -0.3608   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872   -1.5338    0.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859    0.0165   -0.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1301   -2.6301    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149    2.0054   -0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730    1.5396    0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405   -0.2807   -0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  3 14  1  0
  6 15  1  0
  9 16  1  0
 13 17  1  0
M  END
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3D SDF for HMDB0060363 (2,5-Dichloro-4-oxohex-2-enedioate)


  Mrv0541 08131209242D          

 14 13  0  0  0  0            999 V2000
    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
    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
   -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 C   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
    2.4750   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  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
    3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 O   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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  2  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  6  1  0  0  0  0
 14  1  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060363

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H4Cl2O5/c7-2(5(10)11)1-3(9)4(8)6(12)13/h1,4H,(H,10,11)(H,12,13)/b2-1+

> <INCHI_KEY>
PLPVRWUZGSFJJB-OWOJBTEDSA-N

> <FORMULA>
C6H4Cl2O5

> <MOLECULAR_WEIGHT>
226.999

> <EXACT_MASS>
225.943578652

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
17.375240023920966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2,5-dichloro-4-oxohex-2-enedioic acid

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
1.2093253493333334

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.134683176610058

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.90882156309056

> <JCHEM_PKA_STRONGEST_BASIC>
-8.436018644382504

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
43.682700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C6H4cl2O5

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060363 (2,5-Dichloro-4-oxohex-2-enedioate)

HMDB0060363
     RDKit          3D
2,5-Dichloro-4-oxohex-2-enedioate
 17 16  0  0  0  0  0  0  0  0999 V2000
   -3.8681   -0.7582    1.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -0.6100    0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848   -1.7376    0.9818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101    0.6561    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4440    1.9780    0.1262 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893    0.9543   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224    0.0485    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918   -1.1206    0.3639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419    0.6553   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983    1.1781   -2.1514 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5173   -0.3608   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872   -1.5338    0.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859    0.0165   -0.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1301   -2.6301    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149    2.0054   -0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730    1.5396    0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405   -0.2807   -0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  3 14  1  0
  6 15  1  0
  9 16  1  0
 13 17  1  0
M  END
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PDB for HMDB0060363 (2,5-Dichloro-4-oxohex-2-enedioate)

HEADER    PROTEIN                                 13-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
HETATM    8 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   14  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    2    3   14                                                  
CONECT    2    1    5    7                                                  
CONECT    3    1    4    9                                                  
CONECT    4    3    6    8                                                  
CONECT    5    2   10   11                                                  
CONECT    6    4   12   13                                                  
CONECT    7    2                                                            
CONECT    8    4                                                            
CONECT    9    3                                                            
CONECT   10    5                                                            
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    6                                                            
CONECT   14    1                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0060363 (2,5-Dichloro-4-oxohex-2-enedioate)

COMPND    HMDB0060363
HETATM    1  O1  UNL     1      -3.868  -0.758   1.076  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.617  -0.610   0.775  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.885  -1.738   0.982  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.210   0.656   0.292  1.00  0.00           C  
HETATM    5 CL1  UNL     1      -3.444   1.978   0.126  1.00  0.00          CL  
HETATM    6  C3  UNL     1      -0.989   0.954  -0.051  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.122   0.048   0.009  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.192  -1.121   0.364  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.442   0.655  -0.451  1.00  0.00           C  
HETATM   10 CL2  UNL     1       1.298   1.178  -2.151  1.00  0.00          CL  
HETATM   11  C6  UNL     1       2.517  -0.361  -0.350  1.00  0.00           C  
HETATM   12  O4  UNL     1       2.287  -1.534   0.067  1.00  0.00           O  
HETATM   13  O5  UNL     1       3.786   0.016  -0.727  1.00  0.00           O  
HETATM   14  H1  UNL     1      -2.130  -2.630   0.557  1.00  0.00           H  
HETATM   15  H2  UNL     1      -0.815   2.005  -0.418  1.00  0.00           H  
HETATM   16  H3  UNL     1       1.673   1.540   0.181  1.00  0.00           H  
HETATM   17  H4  UNL     1       4.640  -0.281  -0.281  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   14
CONECT    4    5    6    6
CONECT    6    7   15
CONECT    7    8    8    9
CONECT    9   10   11   16
CONECT   11   12   12   13
CONECT   13   17
END
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SMILES for HMDB0060363 (2,5-Dichloro-4-oxohex-2-enedioate)

[H]\C(=C(/Cl)C(O)=O)C(=O)C(Cl)C(O)=O
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INCHI for HMDB0060363 (2,5-Dichloro-4-oxohex-2-enedioate)

InChI=1S/C6H4Cl2O5/c7-2(5(10)11)1-3(9)4(8)6(12)13/h1,4H,(H,10,11)(H,12,13)/b2-1+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,5-Dichloro-4-oxohex-2-enedioic acidGenerator
Chemical FormulaC6H4Cl2O5
Average Molecular Weight226.999
Monoisotopic Molecular Weight225.943578652
IUPAC Name(2E)-2,5-dichloro-4-oxohex-2-enedioic acid
Traditional NameC6H4cl2O5
CAS Registry NumberNot Available
SMILES
[H]\C(=C(/Cl)C(O)=O)C(=O)C(Cl)C(O)=O
InChI Identifier
InChI=1S/C6H4Cl2O5/c7-2(5(10)11)1-3(9)4(8)6(12)13/h1,4H,(H,10,11)(H,12,13)/b2-1+
InChI KeyPLPVRWUZGSFJJB-OWOJBTEDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassMedium-chain keto acids and derivatives
Direct ParentMedium-chain keto acids and derivatives
Alternative Parents
Substituents
  • Medium-chain keto acid
  • Halogenated fatty acid
  • Beta-keto acid
  • B'-hydroxy-alpha,beta-unsaturated-ketone
  • Dicarboxylic acid or derivatives
  • Beta-hydroxy ketone
  • Unsaturated fatty acid
  • 1,3-dicarbonyl compound
  • Fatty acyl
  • Alpha-halocarboxylic acid
  • Alpha,beta-unsaturated ketone
  • Alpha-haloketone
  • Enone
  • Acryloyl-group
  • Alpha-chloroketone
  • Vinylogous halide
  • Alpha-halocarboxylic acid or derivatives
  • Ketone
  • Vinyl halide
  • Vinyl chloride
  • Carboxylic acid
  • Carboxylic acid derivative
  • Haloalkene
  • Chloroalkene
  • Organic oxygen compound
  • Organohalogen compound
  • Carbonyl group
  • Organochloride
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.6 g/LALOGPS
logP1.05ALOGPS
logP1.21ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)1.91ChemAxon
pKa (Strongest Basic)-8.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area91.67 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity43.68 m³·mol⁻¹ChemAxon
Polarizability17.38 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+147.53830932474
DeepCCS[M-H]-145.14230932474
DeepCCS[M-2H]-178.39230932474
DeepCCS[M+Na]+153.48230932474
AllCCS[M+H]+145.232859911
AllCCS[M+H-H2O]+141.632859911
AllCCS[M+NH4]+148.532859911
AllCCS[M+Na]+149.532859911
AllCCS[M-H]-138.232859911
AllCCS[M+Na-2H]-139.532859911
AllCCS[M+HCOO]-140.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,5-Dichloro-4-oxohex-2-enedioate[H]\C(=C(/Cl)C(O)=O)C(=O)C(Cl)C(O)=O2721.9Standard polar33892256
2,5-Dichloro-4-oxohex-2-enedioate[H]\C(=C(/Cl)C(O)=O)C(=O)C(Cl)C(O)=O1439.6Standard non polar33892256
2,5-Dichloro-4-oxohex-2-enedioate[H]\C(=C(/Cl)C(O)=O)C(=O)C(Cl)C(O)=O1729.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,5-Dichloro-4-oxohex-2-enedioate,1TMS,isomer #1C[Si](C)(C)OC(=O)/C(Cl)=C\C(=O)C(Cl)C(=O)O1726.3Semi standard non polar33892256
2,5-Dichloro-4-oxohex-2-enedioate,1TMS,isomer #2C[Si](C)(C)OC(=O)C(Cl)C(=O)/C=C(/Cl)C(=O)O1769.3Semi standard non polar33892256
2,5-Dichloro-4-oxohex-2-enedioate,1TMS,isomer #3C[Si](C)(C)OC(/C=C(/Cl)C(=O)O)=C(Cl)C(=O)O1869.1Semi standard non polar33892256
2,5-Dichloro-4-oxohex-2-enedioate,2TMS,isomer #1C[Si](C)(C)OC(=O)/C(Cl)=C\C(=O)C(Cl)C(=O)O[Si](C)(C)C1805.0Semi standard non polar33892256
2,5-Dichloro-4-oxohex-2-enedioate,2TMS,isomer #2C[Si](C)(C)OC(=O)/C(Cl)=C\C(O[Si](C)(C)C)=C(Cl)C(=O)O1881.6Semi standard non polar33892256
2,5-Dichloro-4-oxohex-2-enedioate,2TMS,isomer #3C[Si](C)(C)OC(=O)C(Cl)=C(/C=C(/Cl)C(=O)O)O[Si](C)(C)C1895.3Semi standard non polar33892256
2,5-Dichloro-4-oxohex-2-enedioate,3TMS,isomer #1C[Si](C)(C)OC(=O)C(Cl)=C(/C=C(/Cl)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1836.2Semi standard non polar33892256
2,5-Dichloro-4-oxohex-2-enedioate,3TMS,isomer #1C[Si](C)(C)OC(=O)C(Cl)=C(/C=C(/Cl)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1776.6Standard non polar33892256
2,5-Dichloro-4-oxohex-2-enedioate,3TMS,isomer #1C[Si](C)(C)OC(=O)C(Cl)=C(/C=C(/Cl)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1996.8Standard polar33892256
2,5-Dichloro-4-oxohex-2-enedioate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)/C(Cl)=C\C(=O)C(Cl)C(=O)O1974.1Semi standard non polar33892256
2,5-Dichloro-4-oxohex-2-enedioate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(Cl)C(=O)/C=C(/Cl)C(=O)O2023.3Semi standard non polar33892256
2,5-Dichloro-4-oxohex-2-enedioate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(/C=C(/Cl)C(=O)O)=C(Cl)C(=O)O2142.5Semi standard non polar33892256
2,5-Dichloro-4-oxohex-2-enedioate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)/C(Cl)=C\C(=O)C(Cl)C(=O)O[Si](C)(C)C(C)(C)C2257.6Semi standard non polar33892256
2,5-Dichloro-4-oxohex-2-enedioate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)/C(Cl)=C\C(O[Si](C)(C)C(C)(C)C)=C(Cl)C(=O)O2366.7Semi standard non polar33892256
2,5-Dichloro-4-oxohex-2-enedioate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(Cl)=C(/C=C(/Cl)C(=O)O)O[Si](C)(C)C(C)(C)C2358.9Semi standard non polar33892256
2,5-Dichloro-4-oxohex-2-enedioate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(Cl)=C(/C=C(/Cl)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2538.3Semi standard non polar33892256
2,5-Dichloro-4-oxohex-2-enedioate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(Cl)=C(/C=C(/Cl)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2331.2Standard non polar33892256
2,5-Dichloro-4-oxohex-2-enedioate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(Cl)=C(/C=C(/Cl)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2371.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dichloro-4-oxohex-2-enedioate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-7910000000-22e05d1812c8627efa242017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dichloro-4-oxohex-2-enedioate GC-MS (2 TMS) - 70eV, Positivesplash10-00du-9241000000-f36b8534fde78f43875d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dichloro-4-oxohex-2-enedioate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dichloro-4-oxohex-2-enedioate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dichloro-4-oxohex-2-enedioate 10V, Positive-QTOFsplash10-0560-0960000000-712fff20f2c919d24b122015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dichloro-4-oxohex-2-enedioate 20V, Positive-QTOFsplash10-001i-0930000000-3577b4c834966f06242a2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dichloro-4-oxohex-2-enedioate 40V, Positive-QTOFsplash10-03fr-9500000000-e6c99f41e163cadc34662015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dichloro-4-oxohex-2-enedioate 10V, Negative-QTOFsplash10-0089-2940000000-8d417276f0aa24ac86a32015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dichloro-4-oxohex-2-enedioate 20V, Negative-QTOFsplash10-05ai-1940000000-297ee46346e72c7b9e842015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dichloro-4-oxohex-2-enedioate 40V, Negative-QTOFsplash10-008l-5900000000-0d4e100af5a814b581992015-09-15Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC12835
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5282172
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

Enzyme Details
1. Carboxymethylenebutenolidase homolog
General function:
Involved in hydrolase activity
Specific function:
Cysteine hydrolase. Can convert the prodrug olmesartan medoxomil into its pharmacologically active metabolite olmerstatan, an angiotensin receptor blocker, in liver and intestine. May also activate beta-lactam antibiotics faropenem medoxomil and lenampicillin.
Gene Name:
CMBL
Uniprot ID:
Q96DG6
Molecular weight:
Not Available
Reactions
2,5-Dichloro-carboxymethylenebut-2-en-4-olide + Water → 2,5-Dichloro-4-oxohex-2-enedioatedetails