Hmdb loader
Survey

Showing metabocard for 2,5-Dichloro-carboxymethylenebut-2-en-4-olide (HMDB0060364)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-17 00:56:34 UTC
Update Date2022-03-07 03:17:44 UTC
HMDB IDHMDB0060364
Secondary Accession Numbers
  • HMDB60364
Metabolite Identification
Common Name2,5-Dichloro-carboxymethylenebut-2-en-4-olide
Description2,5-Dichloro-carboxymethylenebut-2-en-4-olide belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. 2,5-Dichloro-carboxymethylenebut-2-en-4-olide is an extremely weak basic (essentially neutral) compound (based on its pKa). These are dihydrofurans with a carbonyk group at the C2 carbon atom.
Structure
Data?1563866050
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060364 (2,5-Dichloro-carboxymethylenebut-2-en-4-olide)

Structure #1
  Mrv0541 02241206572D          

 12 12  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  4  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  END
Download

3D MOL for HMDB0060364 (2,5-Dichloro-carboxymethylenebut-2-en-4-olide)

HMDB0060364
     RDKit          3D
2,5-Dichloro-carboxymethylenebut-2-en-4-olide
 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.6906    0.6106    1.6446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528    0.5286    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815    0.8258    0.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1653    0.1464   -0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7797    0.0663   -2.2537 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1075   -0.1496   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8822   -0.1693    0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -0.5255    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4016   -0.6691    1.8202 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2370   -0.7567   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395   -1.1147   -1.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0239   -0.5312   -1.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5737    1.6672   -0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034    0.0713    1.8037 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  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12  6  1  0
  3 13  1  0
  7 14  1  0
M  END
Download

3D SDF for HMDB0060364 (2,5-Dichloro-carboxymethylenebut-2-en-4-olide)

Structure #1
  Mrv0541 02241206572D          

 12 12  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  4  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  END
> <DATABASE_ID>
HMDB0060364

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(Cl)=C1OC(=O)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H2Cl2O4/c7-2-1-3(12-6(2)11)4(8)5(9)10/h1H,(H,9,10)

> <INCHI_KEY>
XJQKWSUIZRECMR-UHFFFAOYSA-N

> <FORMULA>
C6H2Cl2O4

> <MOLECULAR_WEIGHT>
208.984

> <EXACT_MASS>
207.933013966

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.12238610391647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloro-2-(4-chloro-5-oxo-2,5-dihydrofuran-2-ylidene)acetic acid

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
0.96086442

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0162366345607894

> <JCHEM_PKA_STRONGEST_BASIC>
-7.340337873775457

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
42.908300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloro(4-chloro-5-oxofuran-2-ylidene)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060364 (2,5-Dichloro-carboxymethylenebut-2-en-4-olide)

HMDB0060364
     RDKit          3D
2,5-Dichloro-carboxymethylenebut-2-en-4-olide
 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.6906    0.6106    1.6446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528    0.5286    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815    0.8258    0.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1653    0.1464   -0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7797    0.0663   -2.2537 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1075   -0.1496   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8822   -0.1693    0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -0.5255    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4016   -0.6691    1.8202 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2370   -0.7567   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395   -1.1147   -1.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0239   -0.5312   -1.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5737    1.6672   -0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034    0.0713    1.8037 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  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12  6  1  0
  3 13  1  0
  7 14  1  0
M  END
Download

PDB for HMDB0060364 (2,5-Dichloro-carboxymethylenebut-2-en-4-olide)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       2.735  -1.536   0.000  0.00  0.00          Cl+0
HETATM    8 Cl   UNK     0       2.393   4.390   0.000  0.00  0.00          Cl+0
HETATM    9  O   UNK     0      -1.608   3.620   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.274   5.930   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    6    7                                                  
CONECT    3    1    4   12                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    9   10                                                  
CONECT    6    2   11   12                                                  
CONECT    7    2                                                            
CONECT    8    4                                                            
CONECT    9    5                                                            
CONECT   10    5                                                            
CONECT   11    6                                                            
CONECT   12    3    6                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
Download

3D PDB for HMDB0060364 (2,5-Dichloro-carboxymethylenebut-2-en-4-olide)

COMPND    HMDB0060364
HETATM    1  O1  UNL     1      -1.691   0.611   1.645  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.053   0.529   0.443  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.381   0.826   0.145  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.165   0.146  -0.621  1.00  0.00           C  
HETATM    5 CL1  UNL     1      -1.780   0.066  -2.254  1.00  0.00          CL  
HETATM    6  C3  UNL     1       0.108  -0.150  -0.413  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.882  -0.169   0.817  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.148  -0.526   0.599  1.00  0.00           C  
HETATM    9 CL2  UNL     1       3.402  -0.669   1.820  1.00  0.00          CL  
HETATM   10  C6  UNL     1       2.237  -0.757  -0.834  1.00  0.00           C  
HETATM   11  O3  UNL     1       3.339  -1.115  -1.353  1.00  0.00           O  
HETATM   12  O4  UNL     1       1.024  -0.531  -1.421  1.00  0.00           O  
HETATM   13  H1  UNL     1      -3.574   1.667  -0.377  1.00  0.00           H  
HETATM   14  H2  UNL     1       0.503   0.071   1.804  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   13
CONECT    4    5    6    6
CONECT    6    7   12
CONECT    7    8    8   14
CONECT    8    9   10
CONECT   10   11   11   12
END
Download

SMILES for HMDB0060364 (2,5-Dichloro-carboxymethylenebut-2-en-4-olide)

OC(=O)C(Cl)=C1OC(=O)C(Cl)=C1
Download

INCHI for HMDB0060364 (2,5-Dichloro-carboxymethylenebut-2-en-4-olide)

InChI=1S/C6H2Cl2O4/c7-2-1-3(12-6(2)11)4(8)5(9)10/h1H,(H,9,10)
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H2Cl2O4
Average Molecular Weight208.984
Monoisotopic Molecular Weight207.933013966
IUPAC Name2-chloro-2-(4-chloro-5-oxo-2,5-dihydrofuran-2-ylidene)acetic acid
Traditional Namechloro(4-chloro-5-oxofuran-2-ylidene)acetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C(Cl)=C1OC(=O)C(Cl)=C1
InChI Identifier
InChI=1S/C6H2Cl2O4/c7-2-1-3(12-6(2)11)4(8)5(9)10/h1H,(H,9,10)
InChI KeyXJQKWSUIZRECMR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDihydrofurans
Sub ClassFuranones
Direct ParentButenolides
Alternative Parents
Substituents
  • 2-furanone
  • Dicarboxylic acid or derivatives
  • Alpha-halocarboxylic acid
  • Alpha-halocarboxylic acid or derivatives
  • Enol ester
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Lactone
  • Carboxylic acid derivative
  • Oxacycle
  • Carboxylic acid
  • Chloroalkene
  • Haloalkene
  • Vinyl halide
  • Vinyl chloride
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Organohalogen compound
  • Organochloride
  • Organooxygen compound
  • Organic oxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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 Solubility0.78 g/LALOGPS
logP1.65ALOGPS
logP0.96ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)2.02ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity42.91 m³·mol⁻¹ChemAxon
Polarizability16.12 ųChemAxon
Number of Rings1ChemAxon
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]+135.46430932474
DeepCCS[M-H]-132.83830932474
DeepCCS[M-2H]-168.73730932474
DeepCCS[M+Na]+143.76530932474
AllCCS[M+H]+140.432859911
AllCCS[M+H-H2O]+136.232859911
AllCCS[M+NH4]+144.232859911
AllCCS[M+Na]+145.332859911
AllCCS[M-H]-132.832859911
AllCCS[M+Na-2H]-133.832859911
AllCCS[M+HCOO]-135.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,5-Dichloro-carboxymethylenebut-2-en-4-olideOC(=O)C(Cl)=C1OC(=O)C(Cl)=C12622.6Standard polar33892256
2,5-Dichloro-carboxymethylenebut-2-en-4-olideOC(=O)C(Cl)=C1OC(=O)C(Cl)=C11727.4Standard non polar33892256
2,5-Dichloro-carboxymethylenebut-2-en-4-olideOC(=O)C(Cl)=C1OC(=O)C(Cl)=C11615.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,5-Dichloro-carboxymethylenebut-2-en-4-olide,1TMS,isomer #1C[Si](C)(C)OC(=O)C(Cl)=C1C=C(Cl)C(=O)O11756.3Semi standard non polar33892256
2,5-Dichloro-carboxymethylenebut-2-en-4-olide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(Cl)=C1C=C(Cl)C(=O)O11985.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dichloro-carboxymethylenebut-2-en-4-olide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bt9-9410000000-938b7a1eabe28aa7bf3e2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dichloro-carboxymethylenebut-2-en-4-olide GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9340000000-e2f6e4ae5c69b66e26b92017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dichloro-carboxymethylenebut-2-en-4-olide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dichloro-carboxymethylenebut-2-en-4-olide 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-carboxymethylenebut-2-en-4-olide 10V, Positive-QTOFsplash10-0a4i-0190000000-4712b8b94c4f8a43c8c82015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dichloro-carboxymethylenebut-2-en-4-olide 20V, Positive-QTOFsplash10-0a4i-0190000000-8dc24320b28d57a078582015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dichloro-carboxymethylenebut-2-en-4-olide 40V, Positive-QTOFsplash10-03xr-1900000000-84e21f0eb8cd6da40ed92015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dichloro-carboxymethylenebut-2-en-4-olide 10V, Negative-QTOFsplash10-08fr-0960000000-59de228302d9f44d81102015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dichloro-carboxymethylenebut-2-en-4-olide 20V, Negative-QTOFsplash10-08fr-0960000000-d9abd16770a3305f05ff2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dichloro-carboxymethylenebut-2-en-4-olide 40V, Negative-QTOFsplash10-02t9-1900000000-1c1114cf81cf1fd6cb6a2015-09-15Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-18Wishart 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 IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound443961
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