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Showing metabocard for cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide (HMDB0060455)

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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 01:22:03 UTC
Update Date2022-03-07 03:17:45 UTC
HMDB IDHMDB0060455
Secondary Accession Numbers
  • HMDB60455
Metabolite Identification
Common Namecis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide
Descriptioncis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-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?1563866062
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060455 (cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide)

Structure #1
  Mrv0541 02241207012D          

 11 11  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
    1.4652   -0.8227    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
    2.2857   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6212    0.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706   -1.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  4  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
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3D MOL for HMDB0060455 (cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide)

HMDB0060455
     RDKit          3D
cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide
 14 14  0  0  0  0  0  0  0  0999 V2000
    3.5363   -0.3518    0.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650    0.0936    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995    1.4490    0.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528   -0.8151   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -0.3603   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387   -1.1003   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903   -0.3096   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756   -0.7857   -0.1749 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527    1.0190    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4467    2.0528    0.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3683    0.9475    0.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180    2.1806   -0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -1.8553   -0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608   -2.1644   -0.3719 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  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11  5  1  0
  3 12  1  0
  4 13  1  0
  6 14  1  0
M  END
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3D SDF for HMDB0060455 (cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide)

Structure #1
  Mrv0541 02241207012D          

 11 11  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
    1.4652   -0.8227    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
    2.2857   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6212    0.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706   -1.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  4  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060455

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)

> <INCHI_KEY>
ADSGHWJRPOXXTD-UHFFFAOYSA-N

> <FORMULA>
C6H3ClO4

> <MOLECULAR_WEIGHT>
174.539

> <EXACT_MASS>
173.971986291

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.127827275316989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
0.5719121033333332

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6842205271850617

> <JCHEM_PKA_STRONGEST_BASIC>
-7.334826519314273

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
38.117000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C6H3ClO4

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0060455 (cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide)

HMDB0060455
     RDKit          3D
cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide
 14 14  0  0  0  0  0  0  0  0999 V2000
    3.5363   -0.3518    0.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650    0.0936    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995    1.4490    0.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528   -0.8151   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -0.3603   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387   -1.1003   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903   -0.3096   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756   -0.7857   -0.1749 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527    1.0190    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4467    2.0528    0.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3683    0.9475    0.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180    2.1806   -0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -1.8553   -0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608   -2.1644   -0.3719 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  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11  5  1  0
  3 12  1  0
  4 13  1  0
  6 14  1  0
M  END
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PDB for HMDB0060455 (cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-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       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.267  -1.375   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       1.060   3.620   0.000  0.00  0.00          Cl+0
HETATM    8  O   UNK     0       4.893   0.032   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       5.172  -2.621   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.290  -0.290   0.000  0.00  0.00           O+0
CONECT    1    3    4                                                       
CONECT    2    3    5                                                       
CONECT    3    1    2   11                                                  
CONECT    4    1    6    7                                                  
CONECT    5    2    8    9                                                  
CONECT    6    4   10   11                                                  
CONECT    7    4                                                            
CONECT    8    5                                                            
CONECT    9    5                                                            
CONECT   10    6                                                            
CONECT   11    3    6                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0060455 (cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide)

COMPND    HMDB0060455
HETATM    1  O1  UNL     1       3.536  -0.352   0.078  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.365   0.094   0.135  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.200   1.449   0.386  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.253  -0.815  -0.061  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.000  -0.360  -0.004  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.239  -1.100  -0.171  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.290  -0.310  -0.047  1.00  0.00           C  
HETATM    8 CL1  UNL     1      -3.976  -0.786  -0.175  1.00  0.00          CL  
HETATM    9  C6  UNL     1      -1.753   1.019   0.215  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.447   2.053   0.393  1.00  0.00           O  
HETATM   11  O4  UNL     1      -0.368   0.947   0.233  1.00  0.00           O  
HETATM   12  H1  UNL     1       2.518   2.181  -0.242  1.00  0.00           H  
HETATM   13  H2  UNL     1       1.461  -1.855  -0.252  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.261  -2.164  -0.372  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   12
CONECT    4    5    5   13
CONECT    5    6   11
CONECT    6    7    7   14
CONECT    7    8    9
CONECT    9   10   10   11
END
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SMILES for HMDB0060455 (cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide)

OC(=O)C=C1OC(=O)C(Cl)=C1
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INCHI for HMDB0060455 (cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide)

InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H3ClO4
Average Molecular Weight174.539
Monoisotopic Molecular Weight173.971986291
IUPAC Name2-(4-chloro-5-oxo-2,5-dihydrofuran-2-ylidene)acetic acid
Traditional NameC6H3ClO4
CAS Registry NumberNot Available
SMILES
OC(=O)C=C1OC(=O)C(Cl)=C1
InChI Identifier
InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)
InChI KeyADSGHWJRPOXXTD-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
  • Enol ester
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Carboxylic acid ester
  • Lactone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Chloroalkene
  • Vinyl chloride
  • Vinyl halide
  • Haloalkene
  • Carbonyl group
  • Organohalogen compound
  • Organochloride
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
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 Solubility5.77 g/LALOGPS
logP1.05ALOGPS
logP0.57ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)2.68ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.12 m³·mol⁻¹ChemAxon
Polarizability14.13 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]+134.430932474
DeepCCS[M-H]-130.70830932474
DeepCCS[M-2H]-168.48530932474
DeepCCS[M+Na]+144.02430932474
AllCCS[M+H]+134.832859911
AllCCS[M+H-H2O]+130.432859911
AllCCS[M+NH4]+138.932859911
AllCCS[M+Na]+140.132859911
AllCCS[M-H]-128.332859911
AllCCS[M+Na-2H]-129.632859911
AllCCS[M+HCOO]-131.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.5.05 minutes32390414
Predicted by Siyang on May 30, 202212.3661 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.85 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1266.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid447.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid99.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid301.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid139.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid347.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid495.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)775.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid800.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid207.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1248.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid296.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid351.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate995.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA301.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water473.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olideOC(=O)C=C1OC(=O)C(Cl)=C12630.5Standard polar33892256
cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olideOC(=O)C=C1OC(=O)C(Cl)=C11597.2Standard non polar33892256
cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olideOC(=O)C=C1OC(=O)C(Cl)=C11464.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide,1TMS,isomer #1C[Si](C)(C)OC(=O)C=C1C=C(Cl)C(=O)O11620.5Semi standard non polar33892256
cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C=C1C=C(Cl)C(=O)O11850.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9600000000-28d9b0ae00663dfea3342017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide GC-MS (1 TMS) - 70eV, Positivesplash10-05fr-7920000000-83ab59823f2fb33276f72017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-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 - cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide 10V, Positive-QTOFsplash10-0a4i-0900000000-d61e2e64214d5b0cd72c2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide 20V, Positive-QTOFsplash10-0a4i-0900000000-fded875ec2eed03ad1cb2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide 40V, Positive-QTOFsplash10-03e9-6900000000-c59605f18e643e6d43382015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide 10V, Negative-QTOFsplash10-00b9-1900000000-4a9ed54244b4e3b06f6d2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide 20V, Negative-QTOFsplash10-0fi0-0900000000-54827040ae690771727c2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide 40V, Negative-QTOFsplash10-0059-7900000000-0fbe0abedbd1cf4d35b62015-09-15Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 Compound190225
PDB IDNot Available
ChEBI ID38122
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
cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide + Water → 2-Chloromaleylacetatedetails