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Showing metabocard for cis-4-Carboxymethylenebut-2-en-4-olide (HMDB0060459)

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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 01:22:19 UTC
Update Date2023-02-21 17:30:01 UTC
HMDB IDHMDB0060459
Secondary Accession Numbers
  • HMDB60459
Metabolite Identification
Common Namecis-4-Carboxymethylenebut-2-en-4-olide
Descriptioncis-4-Carboxymethylenebut-2-en-4-olide, also known as (5-oxo-2(5H)-furanylidene)acetic acid, belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. cis-4-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?1677000601
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060459 (cis-4-Carboxymethylenebut-2-en-4-olide)

 
  Mrv0541 02241222082D          
 
 10 10  0  0  0  0            999 V2000
   15.8233  -12.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4858  -12.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0731  -13.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0395  -12.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1559  -12.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8984  -13.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9358  -12.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3259  -13.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3259  -13.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6123  -12.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  6  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0060459 (cis-4-Carboxymethylenebut-2-en-4-olide)

HMDB0060459
     RDKit          3D
cis-4-Carboxymethylenebut-2-en-4-olide
 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.9180   -1.3180    0.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0999   -0.2466    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4617    0.0856   -0.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554    0.6259   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188    0.3553   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992   -0.7882    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392   -0.6985    0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869    0.5243   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724    0.8950   -0.4929 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105    1.1395   -0.6967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8194    0.9606    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385    1.5199   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697   -1.6169    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963   -1.4380    0.8448 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  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10  5  1  0
  3 11  1  0
  4 12  1  0
  6 13  1  0
  7 14  1  0
M  END
Download

3D SDF for HMDB0060459 (cis-4-Carboxymethylenebut-2-en-4-olide)

 
  Mrv0541 02241222082D          
 
 10 10  0  0  0  0            999 V2000
   15.8233  -12.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4858  -12.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0731  -13.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0395  -12.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1559  -12.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8984  -13.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9358  -12.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3259  -13.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3259  -13.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6123  -12.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  6  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060459

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)\C=C1\OC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/b4-3+

> <INCHI_KEY>
AYFXPGXAZMFWNH-ONEGZZNKSA-N

> <FORMULA>
C6H4O4

> <MOLECULAR_WEIGHT>
140.0936

> <EXACT_MASS>
140.010958616

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.912014006023167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E)-5-oxo-2,5-dihydrofuran-2-ylidene]acetic acid

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.18295978666666662

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0646434995810767

> <JCHEM_PKA_STRONGEST_BASIC>
-6.947904211705147

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
33.325700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2E)-5-oxofuran-2-ylidene]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060459 (cis-4-Carboxymethylenebut-2-en-4-olide)

HMDB0060459
     RDKit          3D
cis-4-Carboxymethylenebut-2-en-4-olide
 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.9180   -1.3180    0.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0999   -0.2466    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4617    0.0856   -0.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554    0.6259   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188    0.3553   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992   -0.7882    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392   -0.6985    0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869    0.5243   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724    0.8950   -0.4929 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105    1.1395   -0.6967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8194    0.9606    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385    1.5199   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697   -1.6169    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963   -1.4380    0.8448 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  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10  5  1  0
  3 11  1  0
  4 12  1  0
  6 13  1  0
  7 14  1  0
M  END
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PDB for HMDB0060459 (cis-4-Carboxymethylenebut-2-en-4-olide)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      29.537 -24.247   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      30.774 -23.350   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      30.003 -25.717   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.074 -23.767   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      32.024 -24.247   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      31.544 -25.717   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      33.480 -23.767   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      26.742 -24.536   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      26.742 -26.074   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      25.410 -23.767   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    1    8                                                       
CONECT    5    2    7    6                                                  
CONECT    6    3    5                                                       
CONECT    7    5                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0060459 (cis-4-Carboxymethylenebut-2-en-4-olide)

COMPND    HMDB0060459
HETATM    1  O1  UNL     1      -1.918  -1.318   0.653  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.100  -0.247   0.023  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.462   0.086  -0.206  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.055   0.626  -0.459  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.219   0.355  -0.268  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.799  -0.788   0.414  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.139  -0.698   0.397  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.487   0.524  -0.308  1.00  0.00           C  
HETATM    9  O3  UNL     1       3.672   0.895  -0.493  1.00  0.00           O  
HETATM   10  O4  UNL     1       1.310   1.139  -0.697  1.00  0.00           O  
HETATM   11  H1  UNL     1      -3.819   0.961   0.202  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.338   1.520  -0.987  1.00  0.00           H  
HETATM   13  H3  UNL     1       0.270  -1.617   0.884  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.796  -1.438   0.845  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   11
CONECT    4    5    5   12
CONECT    5    6   10
CONECT    6    7    7   13
CONECT    7    8   14
CONECT    8    9    9   10
END
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SMILES for HMDB0060459 (cis-4-Carboxymethylenebut-2-en-4-olide)

OC(=O)\C=C1\OC(=O)C=C1
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INCHI for HMDB0060459 (cis-4-Carboxymethylenebut-2-en-4-olide)

InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/b4-3+
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(5-oxo-2(5H)-Furanylidene)acetic acidChEBI
4-Carboxymethylenebut-2-en-4-olideChEBI
(5-oxo-2(5H)-Furanylidene)acetateGenerator
DienelactoneMeSH
cis-DienelactoneMeSH
Chemical FormulaC6H4O4
Average Molecular Weight140.0936
Monoisotopic Molecular Weight140.010958616
IUPAC Name2-[(2E)-5-oxo-2,5-dihydrofuran-2-ylidene]acetic acid
Traditional Name[(2E)-5-oxofuran-2-ylidene]acetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)\C=C1\OC(=O)C=C1
InChI Identifier
InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/b4-3+
InChI KeyAYFXPGXAZMFWNH-ONEGZZNKSA-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
  • Carboxylic acid derivative
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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 Solubility23.1 g/LALOGPS
logP0.72ALOGPS
logP0.18ChemAxon
logS-0.78ALOGPS
pKa (Strongest Acidic)3.06ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity33.33 m³·mol⁻¹ChemAxon
Polarizability11.91 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
DarkChem[M+H]+132.14231661259
DarkChem[M-H]-126.50431661259
DeepCCS[M+H]+126.33930932474
DeepCCS[M-H]-123.49630932474
DeepCCS[M-2H]-160.33930932474
DeepCCS[M+Na]+135.73630932474
AllCCS[M+H]+128.832859911
AllCCS[M+H-H2O]+124.232859911
AllCCS[M+NH4]+133.232859911
AllCCS[M+Na]+134.432859911
AllCCS[M-H]-123.432859911
AllCCS[M+Na-2H]-124.932859911
AllCCS[M+HCOO]-126.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
cis-4-Carboxymethylenebut-2-en-4-olideOC(=O)\C=C1\OC(=O)C=C12560.3Standard polar33892256
cis-4-Carboxymethylenebut-2-en-4-olideOC(=O)\C=C1\OC(=O)C=C11411.8Standard non polar33892256
cis-4-Carboxymethylenebut-2-en-4-olideOC(=O)\C=C1\OC(=O)C=C11396.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
cis-4-Carboxymethylenebut-2-en-4-olide,1TMS,isomer #1C[Si](C)(C)OC(=O)/C=C1\C=CC(=O)O11556.5Semi standard non polar33892256
cis-4-Carboxymethylenebut-2-en-4-olide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)/C=C1\C=CC(=O)O11784.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - cis-4-Carboxymethylenebut-2-en-4-olide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fb9-9100000000-a9372b7bcb64119f38d02016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-4-Carboxymethylenebut-2-en-4-olide GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9600000000-40562b3dbdce53cefdb42017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-4-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 - cis-4-Carboxymethylenebut-2-en-4-olide 10V, Positive-QTOFsplash10-00di-0900000000-4da24f4d3150d4cb0d9c2015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Carboxymethylenebut-2-en-4-olide 20V, Positive-QTOFsplash10-00di-2900000000-285620f88db9e73b5ead2015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Carboxymethylenebut-2-en-4-olide 40V, Positive-QTOFsplash10-0umi-9300000000-c40d20cf666aab67a4912015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Carboxymethylenebut-2-en-4-olide 10V, Negative-QTOFsplash10-000j-5900000000-34a6a177544dbc5123892015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Carboxymethylenebut-2-en-4-olide 20V, Negative-QTOFsplash10-0072-9600000000-42a684d27e1e540b3b122015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Carboxymethylenebut-2-en-4-olide 40V, Negative-QTOFsplash10-0f95-9000000000-ff8b053604593c0325bb2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Carboxymethylenebut-2-en-4-olide 10V, Positive-QTOFsplash10-0002-9400000000-32ec3f966c201e73e6b72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Carboxymethylenebut-2-en-4-olide 20V, Positive-QTOFsplash10-0002-9100000000-acf0d7874c4fc167d1fa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Carboxymethylenebut-2-en-4-olide 40V, Positive-QTOFsplash10-0udi-9000000000-f749d27c9aea80365dab2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Carboxymethylenebut-2-en-4-olide 10V, Negative-QTOFsplash10-000b-9400000000-b7f9b56049121a6c58e72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Carboxymethylenebut-2-en-4-olide 20V, Negative-QTOFsplash10-0002-9000000000-bb74108b75d88d6507462021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Carboxymethylenebut-2-en-4-olide 40V, Negative-QTOFsplash10-0uxu-9000000000-3ae3dd5a3949ebdd590f2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 ID4573642
KEGG Compound IDC04431
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5459914
PDB IDNot Available
ChEBI ID18371
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-4-Carboxymethylenebut-2-en-4-olide + Water → 2-Maleylacetatedetails